# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.615000702440739*${_u_distance} variable latticeconst_converted equal 3.615000702440739*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61500070244074 Lattice spacing in x,y,z = 3.615 3.615 3.615 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.15 36.15 36.15) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.02053 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_AcklandVitek_1990_Cu__MO_642748370624_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 47241.6609139663 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47241.6609139663/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47241.6609139663/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47241.6609139663/(1*1*${_u_distance}) variable V0_metal equal 47241.6609139663/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47241.6609139663*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47241.6609139663 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.42838 ghost atom cutoff = 6.42838 binsize = 3.21419, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.42838 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13930.799 -13930.799 -14071.994 -14071.994 273.15 273.15 47241.661 47241.661 3192.3815 3192.3815 1000 -13779.611 -13779.611 -13926.643 -13926.643 284.44328 284.44328 48089.417 48089.417 -1584.0693 -1584.0693 Loop time of 15.1842 on 1 procs for 1000 steps with 4000 atoms Performance: 5.690 ns/day, 4.218 hours/ns, 65.858 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.699 | 14.699 | 14.699 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068808 | 0.068808 | 0.068808 | 0.0 | 0.45 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.37654 | 0.37654 | 0.37654 | 0.0 | 2.48 Other | | 0.03994 | | | 0.26 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: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13779.611 -13779.611 -13926.643 -13926.643 284.44328 284.44328 48089.417 48089.417 -1584.0693 -1584.0693 2000 -13793.271 -13793.271 -13927.817 -13927.817 260.28845 260.28845 48007.854 48007.854 1014.3772 1014.3772 Loop time of 15.3914 on 1 procs for 1000 steps with 4000 atoms Performance: 5.614 ns/day, 4.275 hours/ns, 64.971 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.904 | 14.904 | 14.904 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078532 | 0.078532 | 0.078532 | 0.0 | 0.51 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.38859 | 0.38859 | 0.38859 | 0.0 | 2.52 Other | | 0.01987 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341168 ave 341168 max 341168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341168 Ave neighs/atom = 85.292 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13793.271 -13793.271 -13927.817 -13927.817 260.28845 260.28845 48007.854 48007.854 1014.3772 1014.3772 3000 -13786.569 -13786.569 -13922.655 -13922.655 263.26833 263.26833 48017.975 48017.975 1007.3943 1007.3943 Loop time of 14.5558 on 1 procs for 1000 steps with 4000 atoms Performance: 5.936 ns/day, 4.043 hours/ns, 68.701 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.13 | 14.13 | 14.13 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068397 | 0.068397 | 0.068397 | 0.0 | 0.47 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.31756 | 0.31756 | 0.31756 | 0.0 | 2.18 Other | | 0.03968 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341492 ave 341492 max 341492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341492 Ave neighs/atom = 85.373 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13786.569 -13786.569 -13922.655 -13922.655 263.26833 263.26833 48017.975 48017.975 1007.3943 1007.3943 4000 -13791.347 -13791.347 -13934.697 -13934.697 277.32093 277.32093 47980.468 47980.468 1408.2645 1408.2645 Loop time of 15.547 on 1 procs for 1000 steps with 4000 atoms Performance: 5.557 ns/day, 4.319 hours/ns, 64.321 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.099 | 15.099 | 15.099 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078785 | 0.078785 | 0.078785 | 0.0 | 0.51 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.34914 | 0.34914 | 0.34914 | 0.0 | 2.25 Other | | 0.01993 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341302 ave 341302 max 341302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341302 Ave neighs/atom = 85.3255 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13791.347 -13791.347 -13934.697 -13934.697 277.32093 277.32093 47980.468 47980.468 1408.2645 1408.2645 5000 -13785.742 -13785.742 -13931.496 -13931.496 281.97023 281.97023 48081.089 48081.089 -1544.5938 -1544.5938 Loop time of 14.3249 on 1 procs for 1000 steps with 4000 atoms Performance: 6.031 ns/day, 3.979 hours/ns, 69.808 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.717 | 13.717 | 13.717 | 0.0 | 95.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098717 | 0.098717 | 0.098717 | 0.0 | 0.69 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.46935 | 0.46935 | 0.46935 | 0.0 | 3.28 Other | | 0.03971 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341672 ave 341672 max 341672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341672 Ave neighs/atom = 85.418 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 278.414689697483, Press = 1168.48710819999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13785.742 -13785.742 -13931.496 -13931.496 281.97023 281.97023 48081.089 48081.089 -1544.5938 -1544.5938 6000 -13790.539 -13790.539 -13935.023 -13935.023 279.51357 279.51357 48055.16 48055.16 -1148.477 -1148.477 Loop time of 14.9273 on 1 procs for 1000 steps with 4000 atoms Performance: 5.788 ns/day, 4.146 hours/ns, 66.991 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.415 | 14.415 | 14.415 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058465 | 0.058465 | 0.058465 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41438 | 0.41438 | 0.41438 | 0.0 | 2.78 Other | | 0.03979 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341174 ave 341174 max 341174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341174 Ave neighs/atom = 85.2935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.047169214238, Press = 42.7293501399374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13790.539 -13790.539 -13935.023 -13935.023 279.51357 279.51357 48055.16 48055.16 -1148.477 -1148.477 7000 -13786.127 -13786.127 -13927.229 -13927.229 272.97144 272.97144 48012.647 48012.647 1012.5093 1012.5093 Loop time of 14.7777 on 1 procs for 1000 steps with 4000 atoms Performance: 5.847 ns/day, 4.105 hours/ns, 67.670 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.246 | 14.246 | 14.246 | 0.0 | 96.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058619 | 0.058619 | 0.058619 | 0.0 | 0.40 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43312 | 0.43312 | 0.43312 | 0.0 | 2.93 Other | | 0.03968 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341424 ave 341424 max 341424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341424 Ave neighs/atom = 85.356 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.254503887415, Press = 32.9379036632817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13786.127 -13786.127 -13927.229 -13927.229 272.97144 272.97144 48012.647 48012.647 1012.5093 1012.5093 8000 -13790.297 -13790.297 -13931.55 -13931.55 273.2636 273.2636 48046.029 48046.029 -497.24654 -497.24654 Loop time of 15.1438 on 1 procs for 1000 steps with 4000 atoms Performance: 5.705 ns/day, 4.207 hours/ns, 66.034 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.582 | 14.582 | 14.582 | 0.0 | 96.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09753 | 0.09753 | 0.09753 | 0.0 | 0.64 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.4238 | 0.4238 | 0.4238 | 0.0 | 2.80 Other | | 0.04007 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341316 ave 341316 max 341316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341316 Ave neighs/atom = 85.329 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.880609585208, Press = 30.9881600938456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13790.297 -13790.297 -13931.55 -13931.55 273.2636 273.2636 48046.029 48046.029 -497.24654 -497.24654 9000 -13789.513 -13789.513 -13929.742 -13929.742 271.28291 271.28291 48061.851 48061.851 -788.11588 -788.11588 Loop time of 14.5424 on 1 procs for 1000 steps with 4000 atoms Performance: 5.941 ns/day, 4.040 hours/ns, 68.764 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.032 | 14.032 | 14.032 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079062 | 0.079062 | 0.079062 | 0.0 | 0.54 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.41069 | 0.41069 | 0.41069 | 0.0 | 2.82 Other | | 0.02082 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341256 ave 341256 max 341256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341256 Ave neighs/atom = 85.314 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.832357062796, Press = 14.3593021409781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13789.513 -13789.513 -13929.742 -13929.742 271.28291 271.28291 48061.851 48061.851 -788.11588 -788.11588 10000 -13791.265 -13791.265 -13929.621 -13929.621 267.65917 267.65917 48011.229 48011.229 910.51708 910.51708 Loop time of 14.2788 on 1 procs for 1000 steps with 4000 atoms Performance: 6.051 ns/day, 3.966 hours/ns, 70.034 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.836 | 13.836 | 13.836 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11902 | 0.11902 | 0.11902 | 0.0 | 0.83 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.30367 | 0.30367 | 0.30367 | 0.0 | 2.13 Other | | 0.01992 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341240 ave 341240 max 341240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341240 Ave neighs/atom = 85.31 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.686101739317, Press = 15.8687274404688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13791.265 -13791.265 -13929.621 -13929.621 267.65917 267.65917 48011.229 48011.229 910.51708 910.51708 11000 -13783.79 -13783.79 -13927.387 -13927.387 277.79978 277.79978 48047.924 48047.924 -199.46637 -199.46637 Loop time of 13.2139 on 1 procs for 1000 steps with 4000 atoms Performance: 6.539 ns/day, 3.671 hours/ns, 75.678 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.595 | 12.595 | 12.595 | 0.0 | 95.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078786 | 0.078786 | 0.078786 | 0.0 | 0.60 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46032 | 0.46032 | 0.46032 | 0.0 | 3.48 Other | | 0.07998 | | | 0.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341348 ave 341348 max 341348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341348 Ave neighs/atom = 85.337 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.070091265476, Press = 14.4668794634127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13783.79 -13783.79 -13927.387 -13927.387 277.79978 277.79978 48047.924 48047.924 -199.46637 -199.46637 12000 -13789.842 -13789.842 -13927.099 -13927.099 265.53338 265.53338 48030.751 48030.751 453.12226 453.12226 Loop time of 13.7741 on 1 procs for 1000 steps with 4000 atoms Performance: 6.273 ns/day, 3.826 hours/ns, 72.600 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.183 | 13.183 | 13.183 | 0.0 | 95.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098615 | 0.098615 | 0.098615 | 0.0 | 0.72 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47263 | 0.47263 | 0.47263 | 0.0 | 3.43 Other | | 0.01975 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341262 ave 341262 max 341262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341262 Ave neighs/atom = 85.3155 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.283253752376, Press = 8.80908655370666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13789.842 -13789.842 -13927.099 -13927.099 265.53338 265.53338 48030.751 48030.751 453.12226 453.12226 13000 -13786.235 -13786.235 -13925.451 -13925.451 269.32277 269.32277 48012.706 48012.706 1125.5165 1125.5165 Loop time of 13.3948 on 1 procs for 1000 steps with 4000 atoms Performance: 6.450 ns/day, 3.721 hours/ns, 74.656 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.985 | 12.985 | 12.985 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088388 | 0.088388 | 0.088388 | 0.0 | 0.66 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30155 | 0.30155 | 0.30155 | 0.0 | 2.25 Other | | 0.01976 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341296 ave 341296 max 341296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341296 Ave neighs/atom = 85.324 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.30037002765, Press = 7.54315462455791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13786.235 -13786.235 -13925.451 -13925.451 269.32277 269.32277 48012.706 48012.706 1125.5165 1125.5165 14000 -13789.306 -13789.306 -13932.585 -13932.585 277.18232 277.18232 48078.678 48078.678 -1714.7748 -1714.7748 Loop time of 13.1944 on 1 procs for 1000 steps with 4000 atoms Performance: 6.548 ns/day, 3.665 hours/ns, 75.790 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.702 | 12.702 | 12.702 | 0.0 | 96.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058543 | 0.058543 | 0.058543 | 0.0 | 0.44 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37384 | 0.37384 | 0.37384 | 0.0 | 2.83 Other | | 0.05991 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341242 ave 341242 max 341242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341242 Ave neighs/atom = 85.3105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.186439108936, Press = 15.3585153168869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13789.306 -13789.306 -13932.585 -13932.585 277.18232 277.18232 48078.678 48078.678 -1714.7748 -1714.7748 15000 -13790.857 -13790.857 -13933.005 -13933.005 274.99506 274.99506 48071.581 48071.581 -1416.4841 -1416.4841 Loop time of 13.1269 on 1 procs for 1000 steps with 4000 atoms Performance: 6.582 ns/day, 3.646 hours/ns, 76.180 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.706 | 12.706 | 12.706 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098312 | 0.098312 | 0.098312 | 0.0 | 0.75 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30252 | 0.30252 | 0.30252 | 0.0 | 2.30 Other | | 0.01973 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341274 ave 341274 max 341274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341274 Ave neighs/atom = 85.3185 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.224278678185, Press = 1.80718939001744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13790.857 -13790.857 -13933.005 -13933.005 274.99506 274.99506 48071.581 48071.581 -1416.4841 -1416.4841 16000 -13789.101 -13789.101 -13929.122 -13929.122 270.87989 270.87989 47997.199 47997.199 1567.5155 1567.5155 Loop time of 12.8386 on 1 procs for 1000 steps with 4000 atoms Performance: 6.730 ns/day, 3.566 hours/ns, 77.890 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.419 | 12.419 | 12.419 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078555 | 0.078555 | 0.078555 | 0.0 | 0.61 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32119 | 0.32119 | 0.32119 | 0.0 | 2.50 Other | | 0.01955 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341306 ave 341306 max 341306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341306 Ave neighs/atom = 85.3265 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.18636003333, Press = 5.85899214464508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13789.101 -13789.101 -13929.122 -13929.122 270.87989 270.87989 47997.199 47997.199 1567.5155 1567.5155 17000 -13784.078 -13784.078 -13927.914 -13927.914 278.25983 278.25983 48065.026 48065.026 -892.51134 -892.51134 Loop time of 9.6237 on 1 procs for 1000 steps with 4000 atoms Performance: 8.978 ns/day, 2.673 hours/ns, 103.910 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2347 | 9.2347 | 9.2347 | 0.0 | 95.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058826 | 0.058826 | 0.058826 | 0.0 | 0.61 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.30957 | 0.30957 | 0.30957 | 0.0 | 3.22 Other | | 0.02057 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341350 ave 341350 max 341350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341350 Ave neighs/atom = 85.3375 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.166450810255, Press = 6.48188734213518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13784.078 -13784.078 -13927.914 -13927.914 278.25983 278.25983 48065.026 48065.026 -892.51134 -892.51134 18000 -13789.439 -13789.439 -13929.946 -13929.946 271.82108 271.82108 48013.108 48013.108 818.83129 818.83129 Loop time of 13.2841 on 1 procs for 1000 steps with 4000 atoms Performance: 6.504 ns/day, 3.690 hours/ns, 75.278 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.682 | 12.682 | 12.682 | 0.0 | 95.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13875 | 0.13875 | 0.13875 | 0.0 | 1.04 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40296 | 0.40296 | 0.40296 | 0.0 | 3.03 Other | | 0.05986 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341190 ave 341190 max 341190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341190 Ave neighs/atom = 85.2975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.251900596316, Press = 6.09508860303625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13789.439 -13789.439 -13929.946 -13929.946 271.82108 271.82108 48013.108 48013.108 818.83129 818.83129 19000 -13787.715 -13787.715 -13928.177 -13928.177 271.73305 271.73305 48040.649 48040.649 111.62062 111.62062 Loop time of 12.6358 on 1 procs for 1000 steps with 4000 atoms Performance: 6.838 ns/day, 3.510 hours/ns, 79.140 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.166 | 12.166 | 12.166 | 0.0 | 96.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078233 | 0.078233 | 0.078233 | 0.0 | 0.62 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3718 | 0.3718 | 0.3718 | 0.0 | 2.94 Other | | 0.01969 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341330 ave 341330 max 341330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341330 Ave neighs/atom = 85.3325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.258844103839, Press = 6.44226734717702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13787.715 -13787.715 -13928.177 -13928.177 271.73305 271.73305 48040.649 48040.649 111.62062 111.62062 20000 -13792.882 -13792.882 -13931.062 -13931.062 267.31934 267.31934 48075.689 48075.689 -1533.8144 -1533.8144 Loop time of 8.87452 on 1 procs for 1000 steps with 4000 atoms Performance: 9.736 ns/day, 2.465 hours/ns, 112.682 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5516 | 8.5516 | 8.5516 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079423 | 0.079423 | 0.079423 | 0.0 | 0.89 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22319 | 0.22319 | 0.22319 | 0.0 | 2.51 Other | | 0.02029 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341282 ave 341282 max 341282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341282 Ave neighs/atom = 85.3205 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.175796856833, Press = -0.508718118581831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13792.882 -13792.882 -13931.062 -13931.062 267.31934 267.31934 48075.689 48075.689 -1533.8144 -1533.8144 21000 -13789.105 -13789.105 -13929.457 -13929.457 271.52105 271.52105 47994.011 47994.011 1598.9148 1598.9148 Loop time of 11.2697 on 1 procs for 1000 steps with 4000 atoms Performance: 7.667 ns/day, 3.130 hours/ns, 88.734 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.888 | 10.888 | 10.888 | 0.0 | 96.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039148 | 0.039148 | 0.039148 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30229 | 0.30229 | 0.30229 | 0.0 | 2.68 Other | | 0.03979 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341278 ave 341278 max 341278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341278 Ave neighs/atom = 85.3195 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.221365338699, Press = 3.07473243205652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13789.105 -13789.105 -13929.457 -13929.457 271.52105 271.52105 47994.011 47994.011 1598.9148 1598.9148 22000 -13790.491 -13790.491 -13932.488 -13932.488 274.70336 274.70336 48045.635 48045.635 -680.42979 -680.42979 Loop time of 10.4846 on 1 procs for 1000 steps with 4000 atoms Performance: 8.241 ns/day, 2.912 hours/ns, 95.378 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.127 | 10.127 | 10.127 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058107 | 0.058107 | 0.058107 | 0.0 | 0.55 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26005 | 0.26005 | 0.26005 | 0.0 | 2.48 Other | | 0.03966 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341320 ave 341320 max 341320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341320 Ave neighs/atom = 85.33 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.277988198303, Press = 4.84895099241218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13790.491 -13790.491 -13932.488 -13932.488 274.70336 274.70336 48045.635 48045.635 -680.42979 -680.42979 23000 -13784.813 -13784.813 -13930.615 -13930.615 282.06482 282.06482 48062.644 48062.644 -901.53908 -901.53908 Loop time of 11.93 on 1 procs for 1000 steps with 4000 atoms Performance: 7.242 ns/day, 3.314 hours/ns, 83.822 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.498 | 11.498 | 11.498 | 0.0 | 96.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09783 | 0.09783 | 0.09783 | 0.0 | 0.82 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31439 | 0.31439 | 0.31439 | 0.0 | 2.64 Other | | 0.01939 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341280 ave 341280 max 341280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341280 Ave neighs/atom = 85.32 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.359105800964, Press = 3.21768302724005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13784.813 -13784.813 -13930.615 -13930.615 282.06482 282.06482 48062.644 48062.644 -901.53908 -901.53908 24000 -13789.889 -13789.889 -13930.885 -13930.885 272.76708 272.76708 47989.898 47989.898 1500.7574 1500.7574 Loop time of 9.43521 on 1 procs for 1000 steps with 4000 atoms Performance: 9.157 ns/day, 2.621 hours/ns, 105.986 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0251 | 9.0251 | 9.0251 | 0.0 | 95.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058789 | 0.058789 | 0.058789 | 0.0 | 0.62 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33174 | 0.33174 | 0.33174 | 0.0 | 3.52 Other | | 0.01958 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341304 ave 341304 max 341304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341304 Ave neighs/atom = 85.326 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.381260527066, Press = 4.1586867018018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13789.889 -13789.889 -13930.885 -13930.885 272.76708 272.76708 47989.898 47989.898 1500.7574 1500.7574 25000 -13787.417 -13787.417 -13929.558 -13929.558 274.98131 274.98131 48045.96 48045.96 -219.64419 -219.64419 Loop time of 10.4667 on 1 procs for 1000 steps with 4000 atoms Performance: 8.255 ns/day, 2.907 hours/ns, 95.541 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.081 | 10.081 | 10.081 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058635 | 0.058635 | 0.058635 | 0.0 | 0.56 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.24709 | 0.24709 | 0.24709 | 0.0 | 2.36 Other | | 0.07981 | | | 0.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341402 ave 341402 max 341402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341402 Ave neighs/atom = 85.3505 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.437491929594, Press = 5.7270114727803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13787.417 -13787.417 -13929.558 -13929.558 274.98131 274.98131 48045.96 48045.96 -219.64419 -219.64419 26000 -13788.643 -13788.643 -13929.194 -13929.194 271.90567 271.90567 48103.845 48103.845 -2284.9996 -2284.9996 Loop time of 10.0258 on 1 procs for 1000 steps with 4000 atoms Performance: 8.618 ns/day, 2.785 hours/ns, 99.743 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7055 | 9.7055 | 9.7055 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03824 | 0.03824 | 0.03824 | 0.0 | 0.38 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26214 | 0.26214 | 0.26214 | 0.0 | 2.61 Other | | 0.01987 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341266 ave 341266 max 341266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341266 Ave neighs/atom = 85.3165 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.430054711519, Press = 1.19261697179842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13788.643 -13788.643 -13929.194 -13929.194 271.90567 271.90567 48103.845 48103.845 -2284.9996 -2284.9996 27000 -13791.978 -13791.978 -13930.326 -13930.326 267.64449 267.64449 47940.472 47940.472 3373.0283 3373.0283 Loop time of 10.2588 on 1 procs for 1000 steps with 4000 atoms Performance: 8.422 ns/day, 2.850 hours/ns, 97.477 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8993 | 9.8993 | 9.8993 | 0.0 | 96.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098122 | 0.098122 | 0.098122 | 0.0 | 0.96 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.24203 | 0.24203 | 0.24203 | 0.0 | 2.36 Other | | 0.01933 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341214 ave 341214 max 341214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341214 Ave neighs/atom = 85.3035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.40859582193, Press = 1.00895614189617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13791.978 -13791.978 -13930.326 -13930.326 267.64449 267.64449 47940.472 47940.472 3373.0283 3373.0283 28000 -13788.527 -13788.527 -13929.498 -13929.498 272.71813 272.71813 48024.8 48024.8 600.06705 600.06705 Loop time of 10.2844 on 1 procs for 1000 steps with 4000 atoms Performance: 8.401 ns/day, 2.857 hours/ns, 97.235 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9899 | 9.9899 | 9.9899 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058544 | 0.058544 | 0.058544 | 0.0 | 0.57 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.19595 | 0.19595 | 0.19595 | 0.0 | 1.91 Other | | 0.04001 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341432 ave 341432 max 341432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341432 Ave neighs/atom = 85.358 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.306699677501, Press = 4.90608922929989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13788.527 -13788.527 -13929.498 -13929.498 272.71813 272.71813 48024.8 48024.8 600.06705 600.06705 29000 -13791.553 -13791.553 -13930.371 -13930.371 268.55413 268.55413 48052.444 48052.444 -654.58913 -654.58913 Loop time of 10.3139 on 1 procs for 1000 steps with 4000 atoms Performance: 8.377 ns/day, 2.865 hours/ns, 96.957 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8816 | 9.8816 | 9.8816 | 0.0 | 95.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12897 | 0.12897 | 0.12897 | 0.0 | 1.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24359 | 0.24359 | 0.24359 | 0.0 | 2.36 Other | | 0.05967 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341282 ave 341282 max 341282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341282 Ave neighs/atom = 85.3205 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.302700147611, Press = 2.63386314207056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13791.553 -13791.553 -13930.371 -13930.371 268.55413 268.55413 48052.444 48052.444 -654.58913 -654.58913 30000 -13787.518 -13787.518 -13930.895 -13930.895 277.37226 277.37226 48034.442 48034.442 182.08416 182.08416 Loop time of 10.3876 on 1 procs for 1000 steps with 4000 atoms Performance: 8.318 ns/day, 2.885 hours/ns, 96.269 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.007 | 10.007 | 10.007 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038262 | 0.038262 | 0.038262 | 0.0 | 0.37 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.28211 | 0.28211 | 0.28211 | 0.0 | 2.72 Other | | 0.05977 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341288 ave 341288 max 341288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341288 Ave neighs/atom = 85.322 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.285467179876, Press = 2.77891463753988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13787.518 -13787.518 -13930.895 -13930.895 277.37226 277.37226 48034.442 48034.442 182.08416 182.08416 31000 -13788.711 -13788.711 -13929.045 -13929.045 271.48582 271.48582 47995.288 47995.288 1500.7006 1500.7006 Loop time of 10.4049 on 1 procs for 1000 steps with 4000 atoms Performance: 8.304 ns/day, 2.890 hours/ns, 96.108 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.105 | 10.105 | 10.105 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038174 | 0.038174 | 0.038174 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24204 | 0.24204 | 0.24204 | 0.0 | 2.33 Other | | 0.01982 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341334 ave 341334 max 341334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341334 Ave neighs/atom = 85.3335 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.267962766336, Press = 2.86147084079513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13788.711 -13788.711 -13929.045 -13929.045 271.48582 271.48582 47995.288 47995.288 1500.7006 1500.7006 32000 -13792.486 -13792.486 -13931.087 -13931.087 268.1316 268.1316 48047.57 48047.57 -563.63958 -563.63958 Loop time of 9.90263 on 1 procs for 1000 steps with 4000 atoms Performance: 8.725 ns/day, 2.751 hours/ns, 100.983 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5264 | 9.5264 | 9.5264 | 0.0 | 96.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059184 | 0.059184 | 0.059184 | 0.0 | 0.60 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29746 | 0.29746 | 0.29746 | 0.0 | 3.00 Other | | 0.01953 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341352 ave 341352 max 341352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341352 Ave neighs/atom = 85.338 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.182055274384, Press = 4.36304690750764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13792.486 -13792.486 -13931.087 -13931.087 268.1316 268.1316 48047.57 48047.57 -563.63958 -563.63958 33000 -13788.929 -13788.929 -13930.274 -13930.274 273.44229 273.44229 48079.468 48079.468 -1650.8982 -1650.8982 Loop time of 10.361 on 1 procs for 1000 steps with 4000 atoms Performance: 8.339 ns/day, 2.878 hours/ns, 96.516 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.958 | 9.958 | 9.958 | 0.0 | 96.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098803 | 0.098803 | 0.098803 | 0.0 | 0.95 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.27185 | 0.27185 | 0.27185 | 0.0 | 2.62 Other | | 0.03235 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341258 ave 341258 max 341258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341258 Ave neighs/atom = 85.3145 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.175341491082, Press = 0.401517790024592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13788.929 -13788.929 -13930.274 -13930.274 273.44229 273.44229 48079.468 48079.468 -1650.8982 -1650.8982 34000 -13790.402 -13790.402 -13930.43 -13930.43 270.89254 270.89254 47998.039 47998.039 1450.6549 1450.6549 Loop time of 8.72421 on 1 procs for 1000 steps with 4000 atoms Performance: 9.903 ns/day, 2.423 hours/ns, 114.624 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4229 | 8.4229 | 8.4229 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058363 | 0.058363 | 0.058363 | 0.0 | 0.67 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21116 | 0.21116 | 0.21116 | 0.0 | 2.42 Other | | 0.03179 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341264 ave 341264 max 341264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341264 Ave neighs/atom = 85.316 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.185175892018, Press = 3.04816012137684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13790.402 -13790.402 -13930.43 -13930.43 270.89254 270.89254 47998.039 47998.039 1450.6549 1450.6549 35000 -13787.77 -13787.77 -13928.926 -13928.926 273.07498 273.07498 48066.331 48066.331 -756.07234 -756.07234 Loop time of 9.14866 on 1 procs for 1000 steps with 4000 atoms Performance: 9.444 ns/day, 2.541 hours/ns, 109.306 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8145 | 8.8145 | 8.8145 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069309 | 0.069309 | 0.069309 | 0.0 | 0.76 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24527 | 0.24527 | 0.24527 | 0.0 | 2.68 Other | | 0.0195 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341362 ave 341362 max 341362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341362 Ave neighs/atom = 85.3405 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.190076365609, Press = 2.09557303429403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13787.77 -13787.77 -13928.926 -13928.926 273.07498 273.07498 48066.331 48066.331 -756.07234 -756.07234 36000 -13791.296 -13791.296 -13932.32 -13932.32 272.82023 272.82023 48028.523 48028.523 101.72763 101.72763 Loop time of 8.37991 on 1 procs for 1000 steps with 4000 atoms Performance: 10.310 ns/day, 2.328 hours/ns, 119.333 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1157 | 8.1157 | 8.1157 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058372 | 0.058372 | 0.058372 | 0.0 | 0.70 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.18231 | 0.18231 | 0.18231 | 0.0 | 2.18 Other | | 0.02351 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341172 ave 341172 max 341172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341172 Ave neighs/atom = 85.293 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.19663715902, Press = 1.47206385094914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13791.296 -13791.296 -13932.32 -13932.32 272.82023 272.82023 48028.523 48028.523 101.72763 101.72763 37000 -13787.085 -13787.085 -13930.481 -13930.481 277.40879 277.40879 47990.521 47990.521 1646.3636 1646.3636 Loop time of 9.99947 on 1 procs for 1000 steps with 4000 atoms Performance: 8.640 ns/day, 2.778 hours/ns, 100.005 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6578 | 9.6578 | 9.6578 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058535 | 0.058535 | 0.058535 | 0.0 | 0.59 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24363 | 0.24363 | 0.24363 | 0.0 | 2.44 Other | | 0.03951 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341444 ave 341444 max 341444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341444 Ave neighs/atom = 85.361 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.206201407051, Press = 5.11832725084363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13787.085 -13787.085 -13930.481 -13930.481 277.40879 277.40879 47990.521 47990.521 1646.3636 1646.3636 38000 -13793.306 -13793.306 -13933.002 -13933.002 270.25095 270.25095 48083.667 48083.667 -1885.7046 -1885.7046 Loop time of 8.25354 on 1 procs for 1000 steps with 4000 atoms Performance: 10.468 ns/day, 2.293 hours/ns, 121.160 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9737 | 7.9737 | 7.9737 | 0.0 | 96.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037948 | 0.037948 | 0.037948 | 0.0 | 0.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22249 | 0.22249 | 0.22249 | 0.0 | 2.70 Other | | 0.01939 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341338 ave 341338 max 341338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341338 Ave neighs/atom = 85.3345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.190135328028, Press = 1.68135339362965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13793.306 -13793.306 -13933.002 -13933.002 270.25095 270.25095 48083.667 48083.667 -1885.7046 -1885.7046 39000 -13788.33 -13788.33 -13930.938 -13930.938 275.88574 275.88574 48003.476 48003.476 1145.418 1145.418 Loop time of 8.42933 on 1 procs for 1000 steps with 4000 atoms Performance: 10.250 ns/day, 2.341 hours/ns, 118.633 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1705 | 8.1705 | 8.1705 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038267 | 0.038267 | 0.038267 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18104 | 0.18104 | 0.18104 | 0.0 | 2.15 Other | | 0.03948 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341228 ave 341228 max 341228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341228 Ave neighs/atom = 85.307 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.139780660316, Press = 2.29393525127583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13788.33 -13788.33 -13930.938 -13930.938 275.88574 275.88574 48003.476 48003.476 1145.418 1145.418 40000 -13791.279 -13791.279 -13930.758 -13930.758 269.83195 269.83195 48055.324 48055.324 -785.71586 -785.71586 Loop time of 8.43385 on 1 procs for 1000 steps with 4000 atoms Performance: 10.244 ns/day, 2.343 hours/ns, 118.570 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1573 | 8.1573 | 8.1573 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037758 | 0.037758 | 0.037758 | 0.0 | 0.45 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21942 | 0.21942 | 0.21942 | 0.0 | 2.60 Other | | 0.01931 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341252 ave 341252 max 341252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341252 Ave neighs/atom = 85.313 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.120943190337, Press = 2.66493350547085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13791.279 -13791.279 -13930.758 -13930.758 269.83195 269.83195 48055.324 48055.324 -785.71586 -785.71586 41000 -13786.81 -13786.81 -13929.243 -13929.243 275.54624 275.54624 48067.694 48067.694 -966.66932 -966.66932 Loop time of 7.7409 on 1 procs for 1000 steps with 4000 atoms Performance: 11.161 ns/day, 2.150 hours/ns, 129.184 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.44 | 7.44 | 7.44 | 0.0 | 96.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058701 | 0.058701 | 0.058701 | 0.0 | 0.76 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20215 | 0.20215 | 0.20215 | 0.0 | 2.61 Other | | 0.04005 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341232 ave 341232 max 341232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341232 Ave neighs/atom = 85.308 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.136256289349, Press = 0.937411918828228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13786.81 -13786.81 -13929.243 -13929.243 275.54624 275.54624 48067.694 48067.694 -966.66932 -966.66932 42000 -13789.889 -13789.889 -13929.505 -13929.505 270.09646 270.09646 48012.659 48012.659 965.04895 965.04895 Loop time of 7.34812 on 1 procs for 1000 steps with 4000 atoms Performance: 11.758 ns/day, 2.041 hours/ns, 136.089 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.102 | 7.102 | 7.102 | 0.0 | 96.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038864 | 0.038864 | 0.038864 | 0.0 | 0.53 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.18786 | 0.18786 | 0.18786 | 0.0 | 2.56 Other | | 0.01933 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341216 ave 341216 max 341216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341216 Ave neighs/atom = 85.304 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.171566328228, Press = 1.73785785742187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13789.889 -13789.889 -13929.505 -13929.505 270.09646 270.09646 48012.659 48012.659 965.04895 965.04895 43000 -13788.964 -13788.964 -13930.228 -13930.228 273.28633 273.28633 48094.808 48094.808 -1983.748 -1983.748 Loop time of 7.66479 on 1 procs for 1000 steps with 4000 atoms Performance: 11.272 ns/day, 2.129 hours/ns, 130.467 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4143 | 7.4143 | 7.4143 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0587 | 0.0587 | 0.0587 | 0.0 | 0.77 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.17204 | 0.17204 | 0.17204 | 0.0 | 2.24 Other | | 0.01971 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341302 ave 341302 max 341302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341302 Ave neighs/atom = 85.3255 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.123439361851, Press = 2.28055470918714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13788.964 -13788.964 -13930.228 -13930.228 273.28633 273.28633 48094.808 48094.808 -1983.748 -1983.748 44000 -13791.699 -13791.699 -13933.24 -13933.24 273.82218 273.82218 48018.438 48018.438 160.15018 160.15018 Loop time of 11.4401 on 1 procs for 1000 steps with 4000 atoms Performance: 7.552 ns/day, 3.178 hours/ns, 87.412 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.081 | 11.081 | 11.081 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058287 | 0.058287 | 0.058287 | 0.0 | 0.51 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28152 | 0.28152 | 0.28152 | 0.0 | 2.46 Other | | 0.01965 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341162 ave 341162 max 341162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341162 Ave neighs/atom = 85.2905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.102785034496, Press = 0.572111676390079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13791.699 -13791.699 -13933.24 -13933.24 273.82218 273.82218 48018.438 48018.438 160.15018 160.15018 45000 -13788.194 -13788.194 -13928.757 -13928.757 271.92798 271.92798 48005.948 48005.948 1286.2713 1286.2713 Loop time of 11.2562 on 1 procs for 1000 steps with 4000 atoms Performance: 7.676 ns/day, 3.127 hours/ns, 88.840 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.917 | 10.917 | 10.917 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078269 | 0.078269 | 0.078269 | 0.0 | 0.70 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22081 | 0.22081 | 0.22081 | 0.0 | 1.96 Other | | 0.04013 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341310 ave 341310 max 341310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341310 Ave neighs/atom = 85.3275 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.099656972502, Press = 2.67452069390579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13788.194 -13788.194 -13928.757 -13928.757 271.92798 271.92798 48005.948 48005.948 1286.2713 1286.2713 46000 -13790.403 -13790.403 -13929.123 -13929.123 268.36272 268.36272 48048.654 48048.654 -429.77349 -429.77349 Loop time of 9.7019 on 1 procs for 1000 steps with 4000 atoms Performance: 8.905 ns/day, 2.695 hours/ns, 103.073 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4525 | 9.4525 | 9.4525 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038024 | 0.038024 | 0.038024 | 0.0 | 0.39 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.1917 | 0.1917 | 0.1917 | 0.0 | 1.98 Other | | 0.01962 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341326 ave 341326 max 341326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341326 Ave neighs/atom = 85.3315 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.08690274062, Press = 2.05854851421948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13790.403 -13790.403 -13929.123 -13929.123 268.36272 268.36272 48048.654 48048.654 -429.77349 -429.77349 47000 -13791.253 -13791.253 -13930.506 -13930.506 269.39395 269.39395 48038.158 48038.158 -137.90955 -137.90955 Loop time of 11.5829 on 1 procs for 1000 steps with 4000 atoms Performance: 7.459 ns/day, 3.217 hours/ns, 86.334 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.253 | 11.253 | 11.253 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078364 | 0.078364 | 0.078364 | 0.0 | 0.68 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23178 | 0.23178 | 0.23178 | 0.0 | 2.00 Other | | 0.0197 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341284 ave 341284 max 341284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341284 Ave neighs/atom = 85.321 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.094163901645, Press = 1.13556760525927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13791.253 -13791.253 -13930.506 -13930.506 269.39395 269.39395 48038.158 48038.158 -137.90955 -137.90955 48000 -13785.545 -13785.545 -13931.358 -13931.358 282.08495 282.08495 48002.754 48002.754 1249.327 1249.327 Loop time of 11.0084 on 1 procs for 1000 steps with 4000 atoms Performance: 7.849 ns/day, 3.058 hours/ns, 90.839 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.528 | 10.528 | 10.528 | 0.0 | 95.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078333 | 0.078333 | 0.078333 | 0.0 | 0.71 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.36182 | 0.36182 | 0.36182 | 0.0 | 3.29 Other | | 0.03981 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341290 ave 341290 max 341290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341290 Ave neighs/atom = 85.3225 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.127488223237, Press = 1.56457517840482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13785.545 -13785.545 -13931.358 -13931.358 282.08495 282.08495 48002.754 48002.754 1249.327 1249.327 49000 -13788.764 -13788.764 -13928.967 -13928.967 271.2323 271.2323 48053.585 48053.585 -456.52924 -456.52924 Loop time of 10.6131 on 1 procs for 1000 steps with 4000 atoms Performance: 8.141 ns/day, 2.948 hours/ns, 94.223 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.214 | 10.214 | 10.214 | 0.0 | 96.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07781 | 0.07781 | 0.07781 | 0.0 | 0.73 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3012 | 0.3012 | 0.3012 | 0.0 | 2.84 Other | | 0.01959 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341486 ave 341486 max 341486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341486 Ave neighs/atom = 85.3715 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.143185899544, Press = 2.30611825630898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13788.764 -13788.764 -13928.967 -13928.967 271.2323 271.2323 48053.585 48053.585 -456.52924 -456.52924 50000 -13792.163 -13792.163 -13932.373 -13932.373 271.24519 271.24519 48037.612 48037.612 -429.69292 -429.69292 Loop time of 10.4025 on 1 procs for 1000 steps with 4000 atoms Performance: 8.306 ns/day, 2.890 hours/ns, 96.131 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.023 | 10.023 | 10.023 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038657 | 0.038657 | 0.038657 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32103 | 0.32103 | 0.32103 | 0.0 | 3.09 Other | | 0.02017 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341188 ave 341188 max 341188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341188 Ave neighs/atom = 85.297 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.166332139344, Press = 1.0495101107337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13792.163 -13792.163 -13932.373 -13932.373 271.24519 271.24519 48037.612 48037.612 -429.69292 -429.69292 51000 -13787.027 -13787.027 -13932.701 -13932.701 281.81599 281.81599 48005.559 48005.559 732.95332 732.95332 Loop time of 15.5608 on 1 procs for 1000 steps with 4000 atoms Performance: 5.552 ns/day, 4.322 hours/ns, 64.264 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.065 | 15.065 | 15.065 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078697 | 0.078697 | 0.078697 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39741 | 0.39741 | 0.39741 | 0.0 | 2.55 Other | | 0.02 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341386 ave 341386 max 341386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341386 Ave neighs/atom = 85.3465 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.155158209139, Press = 1.80128582212275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13787.027 -13787.027 -13932.701 -13932.701 281.81599 281.81599 48005.559 48005.559 732.95332 732.95332 52000 -13789.723 -13789.723 -13931.55 -13931.55 274.37348 274.37348 48070.201 48070.201 -1580.7145 -1580.7145 Loop time of 15.1086 on 1 procs for 1000 steps with 4000 atoms Performance: 5.719 ns/day, 4.197 hours/ns, 66.187 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.624 | 14.624 | 14.624 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11934 | 0.11934 | 0.11934 | 0.0 | 0.79 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32548 | 0.32548 | 0.32548 | 0.0 | 2.15 Other | | 0.04024 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341578 ave 341578 max 341578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341578 Ave neighs/atom = 85.3945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.162757023849, Press = 2.15904229014589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13789.723 -13789.723 -13931.55 -13931.55 274.37348 274.37348 48070.201 48070.201 -1580.7145 -1580.7145 53000 -13786.244 -13786.244 -13927.652 -13927.652 273.56249 273.56249 48031.802 48031.802 378.47725 378.47725 Loop time of 15.1093 on 1 procs for 1000 steps with 4000 atoms Performance: 5.718 ns/day, 4.197 hours/ns, 66.184 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.656 | 14.656 | 14.656 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058496 | 0.058496 | 0.058496 | 0.0 | 0.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37487 | 0.37487 | 0.37487 | 0.0 | 2.48 Other | | 0.01996 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341268 ave 341268 max 341268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341268 Ave neighs/atom = 85.317 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.178638268298, Press = 0.772861198090727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13786.244 -13786.244 -13927.652 -13927.652 273.56249 273.56249 48031.802 48031.802 378.47725 378.47725 54000 -13794.439 -13794.439 -13930.495 -13930.495 263.20835 263.20835 47953.882 47953.882 2727.2874 2727.2874 Loop time of 15.3334 on 1 procs for 1000 steps with 4000 atoms Performance: 5.635 ns/day, 4.259 hours/ns, 65.217 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.707 | 14.707 | 14.707 | 0.0 | 95.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059555 | 0.059555 | 0.059555 | 0.0 | 0.39 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.5063 | 0.5063 | 0.5063 | 0.0 | 3.30 Other | | 0.06029 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341296 ave 341296 max 341296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341296 Ave neighs/atom = 85.324 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.160214381201, Press = 1.70445113904616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13794.439 -13794.439 -13930.495 -13930.495 263.20835 263.20835 47953.882 47953.882 2727.2874 2727.2874 55000 -13787.41 -13787.41 -13930.142 -13930.142 276.12502 276.12502 48046.394 48046.394 -299.56936 -299.56936 Loop time of 15.6017 on 1 procs for 1000 steps with 4000 atoms Performance: 5.538 ns/day, 4.334 hours/ns, 64.095 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.915 | 14.915 | 14.915 | 0.0 | 95.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1394 | 0.1394 | 0.1394 | 0.0 | 0.89 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44713 | 0.44713 | 0.44713 | 0.0 | 2.87 Other | | 0.1005 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341464 ave 341464 max 341464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341464 Ave neighs/atom = 85.366 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.131430256194, Press = 1.94718323974141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13787.41 -13787.41 -13930.142 -13930.142 276.12502 276.12502 48046.394 48046.394 -299.56936 -299.56936 56000 -13792.491 -13792.491 -13930.863 -13930.863 267.69033 267.69033 48052.287 48052.287 -718.49575 -718.49575 Loop time of 15.6184 on 1 procs for 1000 steps with 4000 atoms Performance: 5.532 ns/day, 4.338 hours/ns, 64.027 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.118 | 15.118 | 15.118 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12916 | 0.12916 | 0.12916 | 0.0 | 0.83 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.31097 | 0.31097 | 0.31097 | 0.0 | 1.99 Other | | 0.05995 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341370 ave 341370 max 341370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341370 Ave neighs/atom = 85.3425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.126074447989, Press = 1.09085408722998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13792.491 -13792.491 -13930.863 -13930.863 267.69033 267.69033 48052.287 48052.287 -718.49575 -718.49575 57000 -13786.914 -13786.914 -13932.182 -13932.182 281.03111 281.03111 48030.601 48030.601 59.381015 59.381015 Loop time of 15.9685 on 1 procs for 1000 steps with 4000 atoms Performance: 5.411 ns/day, 4.436 hours/ns, 62.623 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.333 | 15.333 | 15.333 | 0.0 | 96.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13948 | 0.13948 | 0.13948 | 0.0 | 0.87 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43584 | 0.43584 | 0.43584 | 0.0 | 2.73 Other | | 0.0603 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341254 ave 341254 max 341254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341254 Ave neighs/atom = 85.3135 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.091939825235, Press = 1.38474049723217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13786.914 -13786.914 -13932.182 -13932.182 281.03111 281.03111 48030.601 48030.601 59.381015 59.381015 58000 -13791.964 -13791.964 -13932.422 -13932.422 271.72583 271.72583 48028.247 48028.247 -36.411792 -36.411792 Loop time of 15.3531 on 1 procs for 1000 steps with 4000 atoms Performance: 5.628 ns/day, 4.265 hours/ns, 65.134 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.783 | 14.783 | 14.783 | 0.0 | 96.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099079 | 0.099079 | 0.099079 | 0.0 | 0.65 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.431 | 0.431 | 0.431 | 0.0 | 2.81 Other | | 0.04032 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341378 ave 341378 max 341378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341378 Ave neighs/atom = 85.3445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.080472981467, Press = 1.49018528145268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13791.964 -13791.964 -13932.422 -13932.422 271.72583 271.72583 48028.247 48028.247 -36.411792 -36.411792 59000 -13790.794 -13790.794 -13930.748 -13930.748 270.75215 270.75215 48048.88 48048.88 -455.54758 -455.54758 Loop time of 15.5985 on 1 procs for 1000 steps with 4000 atoms Performance: 5.539 ns/day, 4.333 hours/ns, 64.109 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.996 | 14.996 | 14.996 | 0.0 | 96.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14924 | 0.14924 | 0.14924 | 0.0 | 0.96 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.39311 | 0.39311 | 0.39311 | 0.0 | 2.52 Other | | 0.06014 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341382 ave 341382 max 341382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341382 Ave neighs/atom = 85.3455 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.028877016818, Press = 1.54918518284145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13790.794 -13790.794 -13930.748 -13930.748 270.75215 270.75215 48048.88 48048.88 -455.54758 -455.54758 60000 -13789.674 -13789.674 -13932.493 -13932.493 276.29218 276.29218 48035.937 48035.937 -344.83052 -344.83052 Loop time of 15.5766 on 1 procs for 1000 steps with 4000 atoms Performance: 5.547 ns/day, 4.327 hours/ns, 64.199 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.028 | 15.028 | 15.028 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11933 | 0.11933 | 0.11933 | 0.0 | 0.77 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38883 | 0.38883 | 0.38883 | 0.0 | 2.50 Other | | 0.04041 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341360 ave 341360 max 341360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341360 Ave neighs/atom = 85.34 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.036651904885, Press = 0.854701221317839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13789.674 -13789.674 -13932.493 -13932.493 276.29218 276.29218 48035.937 48035.937 -344.83052 -344.83052 61000 -13788.383 -13788.383 -13929.958 -13929.958 273.88601 273.88601 47985.48 47985.48 1950.4298 1950.4298 Loop time of 15.6678 on 1 procs for 1000 steps with 4000 atoms Performance: 5.514 ns/day, 4.352 hours/ns, 63.825 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.097 | 15.097 | 15.097 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059314 | 0.059314 | 0.059314 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4517 | 0.4517 | 0.4517 | 0.0 | 2.88 Other | | 0.06025 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341412 ave 341412 max 341412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341412 Ave neighs/atom = 85.353 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.041041782401, Press = 1.9722806299548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13788.383 -13788.383 -13929.958 -13929.958 273.88601 273.88601 47985.48 47985.48 1950.4298 1950.4298 62000 -13790.25 -13790.25 -13930.535 -13930.535 271.38992 271.38992 48066.043 48066.043 -1083.2624 -1083.2624 Loop time of 14.0591 on 1 procs for 1000 steps with 4000 atoms Performance: 6.145 ns/day, 3.905 hours/ns, 71.128 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.589 | 13.589 | 13.589 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059824 | 0.059824 | 0.059824 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3298 | 0.3298 | 0.3298 | 0.0 | 2.35 Other | | 0.08061 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341424 ave 341424 max 341424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341424 Ave neighs/atom = 85.356 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.043274363255, Press = 1.54169682927792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13790.25 -13790.25 -13930.535 -13930.535 271.38992 271.38992 48066.043 48066.043 -1083.2624 -1083.2624 63000 -13785.888 -13785.888 -13929.218 -13929.218 277.28288 277.28288 48045.97 48045.97 -104.11775 -104.11775 Loop time of 14.7999 on 1 procs for 1000 steps with 4000 atoms Performance: 5.838 ns/day, 4.111 hours/ns, 67.568 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.242 | 14.242 | 14.242 | 0.0 | 96.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039071 | 0.039071 | 0.039071 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48614 | 0.48614 | 0.48614 | 0.0 | 3.28 Other | | 0.03289 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341166 ave 341166 max 341166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341166 Ave neighs/atom = 85.2915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.047097773248, Press = 0.809235306195975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13785.888 -13785.888 -13929.218 -13929.218 277.28288 277.28288 48045.97 48045.97 -104.11775 -104.11775 64000 -13788.695 -13788.695 -13930.41 -13930.41 274.15777 274.15777 48039.853 48039.853 -151.32843 -151.32843 Loop time of 14.7847 on 1 procs for 1000 steps with 4000 atoms Performance: 5.844 ns/day, 4.107 hours/ns, 67.637 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.252 | 14.252 | 14.252 | 0.0 | 96.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15936 | 0.15936 | 0.15936 | 0.0 | 1.08 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.33305 | 0.33305 | 0.33305 | 0.0 | 2.25 Other | | 0.0404 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341268 ave 341268 max 341268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341268 Ave neighs/atom = 85.317 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.042129891787, Press = 1.1517492869502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13788.695 -13788.695 -13930.41 -13930.41 274.15777 274.15777 48039.853 48039.853 -151.32843 -151.32843 65000 -13792.09 -13792.09 -13932.292 -13932.292 271.23064 271.23064 47996.82 47996.82 1140.1026 1140.1026 Loop time of 15.5875 on 1 procs for 1000 steps with 4000 atoms Performance: 5.543 ns/day, 4.330 hours/ns, 64.154 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.101 | 15.101 | 15.101 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079236 | 0.079236 | 0.079236 | 0.0 | 0.51 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33666 | 0.33666 | 0.33666 | 0.0 | 2.16 Other | | 0.07052 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341308 ave 341308 max 341308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341308 Ave neighs/atom = 85.327 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.032771012309, Press = 1.30410238469644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13792.09 -13792.09 -13932.292 -13932.292 271.23064 271.23064 47996.82 47996.82 1140.1026 1140.1026 66000 -13787.657 -13787.657 -13929.268 -13929.268 273.95597 273.95597 48066.972 48066.972 -1025.1716 -1025.1716 Loop time of 14.3185 on 1 procs for 1000 steps with 4000 atoms Performance: 6.034 ns/day, 3.977 hours/ns, 69.840 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.853 | 13.853 | 13.853 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059039 | 0.059039 | 0.059039 | 0.0 | 0.41 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38679 | 0.38679 | 0.38679 | 0.0 | 2.70 Other | | 0.02007 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341424 ave 341424 max 341424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341424 Ave neighs/atom = 85.356 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.037922952721, Press = 1.30596229602779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13787.657 -13787.657 -13929.268 -13929.268 273.95597 273.95597 48066.972 48066.972 -1025.1716 -1025.1716 67000 -13788.311 -13788.311 -13929.188 -13929.188 272.53665 272.53665 48044.209 48044.209 -197.37623 -197.37623 Loop time of 14.2242 on 1 procs for 1000 steps with 4000 atoms Performance: 6.074 ns/day, 3.951 hours/ns, 70.303 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.679 | 13.679 | 13.679 | 0.0 | 96.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10912 | 0.10912 | 0.10912 | 0.0 | 0.77 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38612 | 0.38612 | 0.38612 | 0.0 | 2.71 Other | | 0.05016 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341280 ave 341280 max 341280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341280 Ave neighs/atom = 85.32 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 48036.4219974977 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0