# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.24405661970377*${_u_distance} variable latticeconst_converted equal 4.24405661970377*1 lattice fcc ${latticeconst_converted} lattice fcc 4.24405661970377 Lattice spacing in x,y,z = 4.24406 4.24406 4.24406 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (42.4406 42.4406 42.4406) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000545979 secs variable mass_converted equal 20.1797*${_u_mass} variable mass_converted equal 20.1797*1 # specify which KIM Model to use pair_style kim LJ_Shifted_Bernardes_1958LowCutoff_Ne__MO_466741694288_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ne mass 1 ${mass_converted} mass 1 20.1797 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 76444.0182483146 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 76444.0182483146/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 76444.0182483146/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 76444.0182483146/(1*1*${_u_distance}) variable V0_metal equal 76444.0182483146/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 76444.0182483146*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 76444.0182483146 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.44 ghost atom cutoff = 9.44 binsize = 4.72, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.44 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.241 | 6.241 | 6.241 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 55.875276 55.875276 -95.657278 -95.657278 293.15 293.15 76444.018 76444.018 2117.2957 2117.2957 1000 135.09089 135.09089 -16.095902 -16.095902 292.48111 292.48111 113188.65 113188.65 4318.5821 4318.5821 Loop time of 28.6238 on 1 procs for 1000 steps with 4000 atoms Performance: 3.018 ns/day, 7.951 hours/ns, 34.936 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.124 | 27.124 | 27.124 | 0.0 | 94.76 Neigh | 0.91224 | 0.91224 | 0.91224 | 0.0 | 3.19 Comm | 0.10251 | 0.10251 | 0.10251 | 0.0 | 0.36 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.46634 | 0.46634 | 0.46634 | 0.0 | 1.63 Other | | 0.01911 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6844 ave 6844 max 6844 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: 496580 ave 496580 max 496580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496580 Ave neighs/atom = 124.145 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.246 | 6.246 | 6.246 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 135.09089 135.09089 -16.095902 -16.095902 292.48111 292.48111 113188.65 113188.65 4318.5821 4318.5821 2000 134.94283 134.94283 -16.91906 -16.91906 293.78712 293.78712 154042.37 154042.37 2207.4942 2207.4942 Loop time of 19.1624 on 1 procs for 1000 steps with 4000 atoms Performance: 4.509 ns/day, 5.323 hours/ns, 52.186 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.903 | 17.903 | 17.903 | 0.0 | 93.43 Neigh | 0.67124 | 0.67124 | 0.67124 | 0.0 | 3.50 Comm | 0.16882 | 0.16882 | 0.16882 | 0.0 | 0.88 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.38105 | 0.38105 | 0.38105 | 0.0 | 1.99 Other | | 0.03847 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5981 ave 5981 max 5981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365774 ave 365774 max 365774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365774 Ave neighs/atom = 91.4435 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.249 | 6.249 | 6.249 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 134.94283 134.94283 -16.91906 -16.91906 293.78712 293.78712 154042.37 154042.37 2207.4942 2207.4942 3000 136.10618 136.10618 -14.214088 -14.214088 290.80474 290.80474 198060.18 198060.18 1399.8077 1399.8077 Loop time of 15.6 on 1 procs for 1000 steps with 4000 atoms Performance: 5.538 ns/day, 4.333 hours/ns, 64.103 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.394 | 14.394 | 14.394 | 0.0 | 92.27 Neigh | 0.64255 | 0.64255 | 0.64255 | 0.0 | 4.12 Comm | 0.11092 | 0.11092 | 0.11092 | 0.0 | 0.71 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41473 | 0.41473 | 0.41473 | 0.0 | 2.66 Other | | 0.03775 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5372 ave 5372 max 5372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283174 ave 283174 max 283174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283174 Ave neighs/atom = 70.7935 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.253 | 6.253 | 6.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 136.10618 136.10618 -14.214088 -14.214088 290.80474 290.80474 198060.18 198060.18 1399.8077 1399.8077 4000 139.6166 139.6166 -12.004674 -12.004674 293.32163 293.32163 248104.02 248104.02 990.81294 990.81294 Loop time of 12.6278 on 1 procs for 1000 steps with 4000 atoms Performance: 6.842 ns/day, 3.508 hours/ns, 79.190 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.568 | 11.568 | 11.568 | 0.0 | 91.61 Neigh | 0.49609 | 0.49609 | 0.49609 | 0.0 | 3.93 Comm | 0.096859 | 0.096859 | 0.096859 | 0.0 | 0.77 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42733 | 0.42733 | 0.42733 | 0.0 | 3.38 Other | | 0.03915 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4790 ave 4790 max 4790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224940 ave 224940 max 224940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224940 Ave neighs/atom = 56.235 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.257 | 6.257 | 6.257 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 139.6166 139.6166 -12.004674 -12.004674 293.32163 293.32163 248104.02 248104.02 990.81294 990.81294 5000 141.11645 141.11645 -10.688896 -10.688896 293.67774 293.67774 305302.94 305302.94 720.7542 720.7542 Loop time of 11.0138 on 1 procs for 1000 steps with 4000 atoms Performance: 7.845 ns/day, 3.059 hours/ns, 90.796 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.156 | 10.156 | 10.156 | 0.0 | 92.21 Neigh | 0.45637 | 0.45637 | 0.45637 | 0.0 | 4.14 Comm | 0.054213 | 0.054213 | 0.054213 | 0.0 | 0.49 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.33066 | 0.33066 | 0.33066 | 0.0 | 3.00 Other | | 0.01687 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4443 ave 4443 max 4443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 183230 ave 183230 max 183230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 183230 Ave neighs/atom = 45.8075 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.525599124255, Press = 730.167974132733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.261 | 6.261 | 6.261 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 141.11645 141.11645 -10.688896 -10.688896 293.67774 293.67774 305302.94 305302.94 720.7542 720.7542 6000 143.01515 143.01515 -7.9694962 -7.9694962 292.09004 292.09004 372065.61 372065.61 570.51691 570.51691 Loop time of 9.49393 on 1 procs for 1000 steps with 4000 atoms Performance: 9.101 ns/day, 2.637 hours/ns, 105.331 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7103 | 8.7103 | 8.7103 | 0.0 | 91.75 Neigh | 0.39214 | 0.39214 | 0.39214 | 0.0 | 4.13 Comm | 0.032054 | 0.032054 | 0.032054 | 0.0 | 0.34 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.32861 | 0.32861 | 0.32861 | 0.0 | 3.46 Other | | 0.03083 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 149986 ave 149986 max 149986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149986 Ave neighs/atom = 37.4965 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.126371813049, Press = 640.162800905923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.266 | 6.266 | 6.266 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 143.01515 143.01515 -7.9694962 -7.9694962 292.09004 292.09004 372065.61 372065.61 570.51691 570.51691 7000 143.18782 143.18782 -8.0395159 -8.0395159 292.55953 292.55953 449974.01 449974.01 424.006 424.006 Loop time of 7.93386 on 1 procs for 1000 steps with 4000 atoms Performance: 10.890 ns/day, 2.204 hours/ns, 126.042 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8881 | 6.8881 | 6.8881 | 0.0 | 86.82 Neigh | 0.41817 | 0.41817 | 0.41817 | 0.0 | 5.27 Comm | 0.080087 | 0.080087 | 0.080087 | 0.0 | 1.01 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.51113 | 0.51113 | 0.51113 | 0.0 | 6.44 Other | | 0.03636 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124404 ave 124404 max 124404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124404 Ave neighs/atom = 31.101 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.186321786997, Press = 569.40141693954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.271 | 6.271 | 6.271 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 143.18782 143.18782 -8.0395159 -8.0395159 292.55953 292.55953 449974.01 449974.01 424.006 424.006 8000 144.9058 144.9058 -5.8908126 -5.8908126 291.72627 291.72627 541185.79 541185.79 352.68948 352.68948 Loop time of 6.94266 on 1 procs for 1000 steps with 4000 atoms Performance: 12.445 ns/day, 1.929 hours/ns, 144.037 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9646 | 5.9646 | 5.9646 | 0.0 | 85.91 Neigh | 0.39645 | 0.39645 | 0.39645 | 0.0 | 5.71 Comm | 0.068173 | 0.068173 | 0.068173 | 0.0 | 0.98 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.45736 | 0.45736 | 0.45736 | 0.0 | 6.59 Other | | 0.05601 | | | 0.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103510 ave 103510 max 103510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103510 Ave neighs/atom = 25.8775 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.12703480492, Press = 512.037961319436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 144.9058 144.9058 -5.8908126 -5.8908126 291.72627 291.72627 541185.79 541185.79 352.68948 352.68948 9000 144.6034 144.6034 -5.1579479 -5.1579479 289.72348 289.72348 648321.49 648321.49 282.74359 282.74359 Loop time of 6.07417 on 1 procs for 1000 steps with 4000 atoms Performance: 14.224 ns/day, 1.687 hours/ns, 164.632 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1161 | 5.1161 | 5.1161 | 0.0 | 84.23 Neigh | 0.3195 | 0.3195 | 0.3195 | 0.0 | 5.26 Comm | 0.10369 | 0.10369 | 0.10369 | 0.0 | 1.71 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.50879 | 0.50879 | 0.50879 | 0.0 | 8.38 Other | | 0.0261 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3225 ave 3225 max 3225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 86696 ave 86696 max 86696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86696 Ave neighs/atom = 21.674 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.297213917644, Press = 464.566802839592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.283 | 6.283 | 6.283 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 144.6034 144.6034 -5.1579479 -5.1579479 289.72348 289.72348 648321.49 648321.49 282.74359 282.74359 10000 145.7334 145.7334 -4.1811188 -4.1811188 290.01981 290.01981 773771.9 773771.9 231.58137 231.58137 Loop time of 4.71743 on 1 procs for 1000 steps with 4000 atoms Performance: 18.315 ns/day, 1.310 hours/ns, 211.980 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.036 | 4.036 | 4.036 | 0.0 | 85.56 Neigh | 0.28293 | 0.28293 | 0.28293 | 0.0 | 6.00 Comm | 0.044503 | 0.044503 | 0.044503 | 0.0 | 0.94 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33834 | 0.33834 | 0.33834 | 0.0 | 7.17 Other | | 0.01557 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3007 ave 3007 max 3007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 72104 ave 72104 max 72104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72104 Ave neighs/atom = 18.026 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.148942332388, Press = 424.039622997523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.29 | 6.29 | 6.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 145.7334 145.7334 -4.1811188 -4.1811188 290.01981 290.01981 773771.9 773771.9 231.58137 231.58137 11000 146.6863 146.6863 -3.3439327 -3.3439327 290.24366 290.24366 919740.49 919740.49 193.27443 193.27443 Loop time of 4.29074 on 1 procs for 1000 steps with 4000 atoms Performance: 20.136 ns/day, 1.192 hours/ns, 233.060 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6312 | 3.6312 | 3.6312 | 0.0 | 84.63 Neigh | 0.24322 | 0.24322 | 0.24322 | 0.0 | 5.67 Comm | 0.064026 | 0.064026 | 0.064026 | 0.0 | 1.49 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29677 | 0.29677 | 0.29677 | 0.0 | 6.92 Other | | 0.05549 | | | 1.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2807 ave 2807 max 2807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 60410 ave 60410 max 60410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60410 Ave neighs/atom = 15.1025 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.869214475772, Press = 388.897291794944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.297 | 6.297 | 6.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 146.6863 146.6863 -3.3439327 -3.3439327 290.24366 290.24366 919740.49 919740.49 193.27443 193.27443 12000 147.55086 147.55086 -3.1121671 -3.1121671 291.46784 291.46784 1090861.3 1090861.3 158.7718 158.7718 Loop time of 3.61948 on 1 procs for 1000 steps with 4000 atoms Performance: 23.871 ns/day, 1.005 hours/ns, 276.283 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0255 | 3.0255 | 3.0255 | 0.0 | 83.59 Neigh | 0.13265 | 0.13265 | 0.13265 | 0.0 | 3.66 Comm | 0.061729 | 0.061729 | 0.061729 | 0.0 | 1.71 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36485 | 0.36485 | 0.36485 | 0.0 | 10.08 Other | | 0.03476 | | | 0.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2633 ave 2633 max 2633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50928 ave 50928 max 50928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50928 Ave neighs/atom = 12.732 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.658822769428, Press = 358.59109815105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.305 | 6.305 | 6.305 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 147.55086 147.55086 -3.1121671 -3.1121671 291.46784 291.46784 1090861.3 1090861.3 158.7718 158.7718 13000 148.18785 148.18785 -2.4799579 -2.4799579 291.47709 291.47709 1291317 1291317 133.89318 133.89318 Loop time of 3.47019 on 1 procs for 1000 steps with 4000 atoms Performance: 24.898 ns/day, 0.964 hours/ns, 288.169 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7843 | 2.7843 | 2.7843 | 0.0 | 80.23 Neigh | 0.1924 | 0.1924 | 0.1924 | 0.0 | 5.54 Comm | 0.021163 | 0.021163 | 0.021163 | 0.0 | 0.61 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33703 | 0.33703 | 0.33703 | 0.0 | 9.71 Other | | 0.1353 | | | 3.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2516 ave 2516 max 2516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43492 ave 43492 max 43492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43492 Ave neighs/atom = 10.873 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.518302261115, Press = 332.180856680237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.323 | 6.323 | 6.323 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 148.18785 148.18785 -2.4799579 -2.4799579 291.47709 291.47709 1291317 1291317 133.89318 133.89318 14000 148.68029 148.68029 -2.5927922 -2.5927922 292.64804 292.64804 1528214.1 1528214.1 108.7814 108.7814 Loop time of 3.39592 on 1 procs for 1000 steps with 4000 atoms Performance: 25.442 ns/day, 0.943 hours/ns, 294.471 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7369 | 2.7369 | 2.7369 | 0.0 | 80.59 Neigh | 0.27622 | 0.27622 | 0.27622 | 0.0 | 8.13 Comm | 0.040139 | 0.040139 | 0.040139 | 0.0 | 1.18 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.32829 | 0.32829 | 0.32829 | 0.0 | 9.67 Other | | 0.01434 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36688 ave 36688 max 36688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36688 Ave neighs/atom = 9.172 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.615516021589, Press = 309.121992438696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.333 | 6.333 | 6.333 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 148.68029 148.68029 -2.5927922 -2.5927922 292.64804 292.64804 1528214.1 1528214.1 108.7814 108.7814 15000 148.00404 148.00404 -1.8607279 -1.8607279 289.92355 289.92355 1803943.9 1803943.9 92.555774 92.555774 Loop time of 3.03534 on 1 procs for 1000 steps with 4000 atoms Performance: 28.465 ns/day, 0.843 hours/ns, 329.452 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5285 | 2.5285 | 2.5285 | 0.0 | 83.30 Neigh | 0.14923 | 0.14923 | 0.14923 | 0.0 | 4.92 Comm | 0.019201 | 0.019201 | 0.019201 | 0.0 | 0.63 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30931 | 0.30931 | 0.30931 | 0.0 | 10.19 Other | | 0.02911 | | | 0.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2170 ave 2170 max 2170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30902 ave 30902 max 30902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30902 Ave neighs/atom = 7.7255 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.550145870865, Press = 288.576211773901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.344 | 6.344 | 6.344 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 148.00404 148.00404 -1.8607279 -1.8607279 289.92355 289.92355 1803943.9 1803943.9 92.555774 92.555774 16000 148.7479 148.7479 -1.6233467 -1.6233467 290.90338 290.90338 2127428.5 2127428.5 78.625883 78.625883 Loop time of 2.57485 on 1 procs for 1000 steps with 4000 atoms Performance: 33.555 ns/day, 0.715 hours/ns, 388.373 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9483 | 1.9483 | 1.9483 | 0.0 | 75.67 Neigh | 0.14293 | 0.14293 | 0.14293 | 0.0 | 5.55 Comm | 0.038372 | 0.038372 | 0.038372 | 0.0 | 1.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37223 | 0.37223 | 0.37223 | 0.0 | 14.46 Other | | 0.07295 | | | 2.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2006 ave 2006 max 2006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25898 ave 25898 max 25898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25898 Ave neighs/atom = 6.4745 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.463412307271, Press = 270.289592141837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.367 | 6.367 | 6.367 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 148.7479 148.7479 -1.6233467 -1.6233467 290.90338 290.90338 2127428.5 2127428.5 78.625883 78.625883 17000 150.14698 150.14698 -1.2370252 -1.2370252 292.86262 292.86262 2506879.4 2506879.4 67.30802 67.30802 Loop time of 2.30901 on 1 procs for 1000 steps with 4000 atoms Performance: 37.419 ns/day, 0.641 hours/ns, 433.086 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6747 | 1.6747 | 1.6747 | 0.0 | 72.53 Neigh | 0.15608 | 0.15608 | 0.15608 | 0.0 | 6.76 Comm | 0.046679 | 0.046679 | 0.046679 | 0.0 | 2.02 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41765 | 0.41765 | 0.41765 | 0.0 | 18.09 Other | | 0.01383 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1884 ave 1884 max 1884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22522 ave 22522 max 22522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22522 Ave neighs/atom = 5.6305 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.408560742688, Press = 253.928127387003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.38 | 6.38 | 6.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 150.14698 150.14698 -1.2370252 -1.2370252 292.86262 292.86262 2506879.4 2506879.4 67.30802 67.30802 18000 153.60039 153.60039 -0.91624899 -0.91624899 298.92291 298.92291 2953014.3 2953014.3 58.069342 58.069342 Loop time of 2.09046 on 1 procs for 1000 steps with 4000 atoms Performance: 41.331 ns/day, 0.581 hours/ns, 478.364 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4093 | 1.4093 | 1.4093 | 0.0 | 67.41 Neigh | 0.10885 | 0.10885 | 0.10885 | 0.0 | 5.21 Comm | 0.03612 | 0.03612 | 0.03612 | 0.0 | 1.73 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.52268 | 0.52268 | 0.52268 | 0.0 | 25.00 Other | | 0.0135 | | | 0.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1829 ave 1829 max 1829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18778 ave 18778 max 18778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18778 Ave neighs/atom = 4.6945 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.533671923829, Press = 239.235436040568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.408 | 6.408 | 6.408 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 153.60039 153.60039 -0.91624899 -0.91624899 298.92291 298.92291 2953014.3 2953014.3 58.069342 58.069342 19000 150.97353 150.97353 -0.7933155 -0.7933155 293.60326 293.60326 3476240.9 3476240.9 48.146227 48.146227 Loop time of 1.81791 on 1 procs for 1000 steps with 4000 atoms Performance: 47.527 ns/day, 0.505 hours/ns, 550.082 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3139 | 1.3139 | 1.3139 | 0.0 | 72.27 Neigh | 0.072391 | 0.072391 | 0.072391 | 0.0 | 3.98 Comm | 0.036009 | 0.036009 | 0.036009 | 0.0 | 1.98 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37169 | 0.37169 | 0.37169 | 0.0 | 20.45 Other | | 0.02392 | | | 1.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15930 ave 15930 max 15930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15930 Ave neighs/atom = 3.9825 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.68017680055, Press = 225.954441114473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.44 | 6.44 | 6.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 150.97353 150.97353 -0.7933155 -0.7933155 293.60326 293.60326 3476240.9 3476240.9 48.146227 48.146227 20000 146.43591 146.43591 -0.94421864 -0.94421864 285.11685 285.11685 4086494.4 4086494.4 39.030451 39.030451 Loop time of 1.77445 on 1 procs for 1000 steps with 4000 atoms Performance: 48.691 ns/day, 0.493 hours/ns, 563.555 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2735 | 1.2735 | 1.2735 | 0.0 | 71.77 Neigh | 0.15886 | 0.15886 | 0.15886 | 0.0 | 8.95 Comm | 0.045836 | 0.045836 | 0.045836 | 0.0 | 2.58 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28222 | 0.28222 | 0.28222 | 0.0 | 15.90 Other | | 0.01402 | | | 0.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1648 ave 1648 max 1648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13518 ave 13518 max 13518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13518 Ave neighs/atom = 3.3795 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.634865281061, Press = 213.88501257892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.457 | 6.457 | 6.457 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 146.43591 146.43591 -0.94421864 -0.94421864 285.11685 285.11685 4086494.4 4086494.4 39.030451 39.030451 21000 152.07268 152.07268 -0.62553556 -0.62553556 295.40506 295.40506 4800065.2 4800065.2 34.686763 34.686763 Loop time of 1.78996 on 1 procs for 1000 steps with 4000 atoms Performance: 48.269 ns/day, 0.497 hours/ns, 558.673 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2427 | 1.2427 | 1.2427 | 0.0 | 69.43 Neigh | 0.12006 | 0.12006 | 0.12006 | 0.0 | 6.71 Comm | 0.015754 | 0.015754 | 0.015754 | 0.0 | 0.88 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37742 | 0.37742 | 0.37742 | 0.0 | 21.09 Other | | 0.03395 | | | 1.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1539 ave 1539 max 1539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11772 ave 11772 max 11772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11772 Ave neighs/atom = 2.943 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.669816700195, Press = 202.905471682281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.493 | 6.493 | 6.493 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 152.07268 152.07268 -0.62553556 -0.62553556 295.40506 295.40506 4800065.2 4800065.2 34.686763 34.686763 22000 148.4363 148.4363 -0.64417491 -0.64417491 288.40629 288.40629 5640279 5640279 28.570232 28.570232 Loop time of 1.65047 on 1 procs for 1000 steps with 4000 atoms Performance: 52.349 ns/day, 0.458 hours/ns, 605.889 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1073 | 1.1073 | 1.1073 | 0.0 | 67.09 Neigh | 0.10391 | 0.10391 | 0.10391 | 0.0 | 6.30 Comm | 0.034268 | 0.034268 | 0.034268 | 0.0 | 2.08 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.37172 | 0.37172 | 0.37172 | 0.0 | 22.52 Other | | 0.03324 | | | 2.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1429 ave 1429 max 1429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9892 ave 9892 max 9892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9892 Ave neighs/atom = 2.473 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.743839221158, Press = 192.895438439279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.534 | 6.534 | 6.534 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 148.4363 148.4363 -0.64417491 -0.64417491 288.40629 288.40629 5640279 5640279 28.570232 28.570232 23000 150.48048 150.48048 -0.50553341 -0.50553341 292.09267 292.09267 6619403.7 6619403.7 24.647179 24.647179 Loop time of 1.74182 on 1 procs for 1000 steps with 4000 atoms Performance: 49.603 ns/day, 0.484 hours/ns, 574.112 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2195 | 1.2195 | 1.2195 | 0.0 | 70.01 Neigh | 0.063791 | 0.063791 | 0.063791 | 0.0 | 3.66 Comm | 0.073448 | 0.073448 | 0.073448 | 0.0 | 4.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35206 | 0.35206 | 0.35206 | 0.0 | 20.21 Other | | 0.03299 | | | 1.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1283 ave 1283 max 1283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8338 ave 8338 max 8338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8338 Ave neighs/atom = 2.0845 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.775682080006, Press = 183.720423805727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.578 | 6.578 | 6.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 150.48048 150.48048 -0.50553341 -0.50553341 292.09267 292.09267 6619403.7 6619403.7 24.647179 24.647179 24000 152.25034 152.25034 -0.59845194 -0.59845194 295.69636 295.69636 7765306.1 7765306.1 21.109412 21.109412 Loop time of 1.32593 on 1 procs for 1000 steps with 4000 atoms Performance: 65.162 ns/day, 0.368 hours/ns, 754.189 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90453 | 0.90453 | 0.90453 | 0.0 | 68.22 Neigh | 0.1214 | 0.1214 | 0.1214 | 0.0 | 9.16 Comm | 0.012194 | 0.012194 | 0.012194 | 0.0 | 0.92 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27514 | 0.27514 | 0.27514 | 0.0 | 20.75 Other | | 0.01263 | | | 0.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1204 ave 1204 max 1204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7128 ave 7128 max 7128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7128 Ave neighs/atom = 1.782 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.787655095834, Press = 175.296824020805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.626 | 6.626 | 6.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 152.25034 152.25034 -0.59845194 -0.59845194 295.69636 295.69636 7765306.1 7765306.1 21.109412 21.109412 25000 150.88814 150.88814 -0.36758016 -0.36758016 292.61444 292.61444 9103742.8 9103742.8 17.86957 17.86957 Loop time of 1.44107 on 1 procs for 1000 steps with 4000 atoms Performance: 59.955 ns/day, 0.400 hours/ns, 693.928 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94875 | 0.94875 | 0.94875 | 0.0 | 65.84 Neigh | 0.10407 | 0.10407 | 0.10407 | 0.0 | 7.22 Comm | 0.013778 | 0.013778 | 0.013778 | 0.0 | 0.96 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36138 | 0.36138 | 0.36138 | 0.0 | 25.08 Other | | 0.01306 | | | 0.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1131 ave 1131 max 1131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5928 ave 5928 max 5928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5928 Ave neighs/atom = 1.482 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.770863421184, Press = 167.539857696448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.707 | 6.707 | 6.707 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 150.88814 150.88814 -0.36758016 -0.36758016 292.61444 292.61444 9103742.8 9103742.8 17.86957 17.86957 26000 153.43058 153.43058 -0.11982005 -0.11982005 297.05366 297.05366 10672278 10672278 15.632046 15.632046 Loop time of 1.2897 on 1 procs for 1000 steps with 4000 atoms Performance: 66.993 ns/day, 0.358 hours/ns, 775.377 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81422 | 0.81422 | 0.81422 | 0.0 | 63.13 Neigh | 0.078144 | 0.078144 | 0.078144 | 0.0 | 6.06 Comm | 0.072364 | 0.072364 | 0.072364 | 0.0 | 5.61 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30215 | 0.30215 | 0.30215 | 0.0 | 23.43 Other | | 0.02279 | | | 1.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1058 ave 1058 max 1058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5050 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5050 Ave neighs/atom = 1.2625 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.82073392939, Press = 160.385883562866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.767 | 6.767 | 6.767 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 153.43058 153.43058 -0.11982005 -0.11982005 297.05366 297.05366 10672278 10672278 15.632046 15.632046 27000 155.16424 155.16424 0.16318866 0.16318866 299.86005 299.86005 12509068 12509068 13.637152 13.637152 Loop time of 1.51447 on 1 procs for 1000 steps with 4000 atoms Performance: 57.050 ns/day, 0.421 hours/ns, 660.299 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92456 | 0.92456 | 0.92456 | 0.0 | 61.05 Neigh | 0.10241 | 0.10241 | 0.10241 | 0.0 | 6.76 Comm | 0.031088 | 0.031088 | 0.031088 | 0.0 | 2.05 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40355 | 0.40355 | 0.40355 | 0.0 | 26.65 Other | | 0.05282 | | | 3.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 998 ave 998 max 998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4538 ave 4538 max 4538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4538 Ave neighs/atom = 1.1345 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.890758263702, Press = 153.769244361103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.865 | 6.865 | 6.865 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 155.16424 155.16424 0.16318866 0.16318866 299.86005 299.86005 12509068 12509068 13.637152 13.637152 28000 148.56427 148.56427 -0.20873788 -0.20873788 287.81148 287.81148 14654699 14654699 10.936386 10.936386 Loop time of 1.31225 on 1 procs for 1000 steps with 4000 atoms Performance: 65.841 ns/day, 0.365 hours/ns, 762.048 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87282 | 0.87282 | 0.87282 | 0.0 | 66.51 Neigh | 0.084564 | 0.084564 | 0.084564 | 0.0 | 6.44 Comm | 0.030614 | 0.030614 | 0.030614 | 0.0 | 2.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29187 | 0.29187 | 0.29187 | 0.0 | 22.24 Other | | 0.03235 | | | 2.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 936 ave 936 max 936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3856 ave 3856 max 3856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3856 Ave neighs/atom = 0.964 Neighbor list builds = 32 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.889208709357, Press = 147.63376922551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 148.56427 148.56427 -0.20873788 -0.20873788 287.81148 287.81148 14654699 14654699 10.936386 10.936386 29000 150.92101 150.92101 -0.21407313 -0.21407313 292.38106 292.38106 17155200 17155200 9.446724 9.446724 Loop time of 1.25148 on 1 procs for 1000 steps with 4000 atoms Performance: 69.038 ns/day, 0.348 hours/ns, 799.056 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80599 | 0.80599 | 0.80599 | 0.0 | 64.40 Neigh | 0.127 | 0.127 | 0.127 | 0.0 | 10.15 Comm | 0.010701 | 0.010701 | 0.010701 | 0.0 | 0.86 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27525 | 0.27525 | 0.27525 | 0.0 | 21.99 Other | | 0.0325 | | | 2.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 927 ave 927 max 927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3378 Ave neighs/atom = 0.8445 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.887041450833, Press = 141.933172102549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.054 | 7.054 | 7.054 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 150.92101 150.92101 -0.21407313 -0.21407313 292.38106 292.38106 17155200 17155200 9.446724 9.446724 30000 153.96569 153.96569 -0.14035847 -0.14035847 298.12861 298.12861 20080097 20080097 8.2606426 8.2606426 Loop time of 1.40514 on 1 procs for 1000 steps with 4000 atoms Performance: 61.489 ns/day, 0.390 hours/ns, 711.674 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82129 | 0.82129 | 0.82129 | 0.0 | 58.45 Neigh | 0.16687 | 0.16687 | 0.16687 | 0.0 | 11.88 Comm | 0.010684 | 0.010684 | 0.010684 | 0.0 | 0.76 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.37393 | 0.37393 | 0.37393 | 0.0 | 26.61 Other | | 0.03232 | | | 2.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 886 ave 886 max 886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2826 ave 2826 max 2826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2826 Ave neighs/atom = 0.7065 Neighbor list builds = 34 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.900486674407, Press = 136.627906826163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.184 | 7.184 | 7.184 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 153.96569 153.96569 -0.14035847 -0.14035847 298.12861 298.12861 20080097 20080097 8.2606426 8.2606426 31000 152.55867 152.55867 -0.20888456 -0.20888456 295.53919 295.53919 23491965 23491965 6.9495657 6.9495657 Loop time of 1.20896 on 1 procs for 1000 steps with 4000 atoms Performance: 71.467 ns/day, 0.336 hours/ns, 827.159 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65749 | 0.65749 | 0.65749 | 0.0 | 54.38 Neigh | 0.10799 | 0.10799 | 0.10799 | 0.0 | 8.93 Comm | 0.0098677 | 0.0098677 | 0.0098677 | 0.0 | 0.82 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40225 | 0.40225 | 0.40225 | 0.0 | 33.27 Other | | 0.03133 | | | 2.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 842 ave 842 max 842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2418 ave 2418 max 2418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2418 Ave neighs/atom = 0.6045 Neighbor list builds = 34 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.883488086263, Press = 131.67902249542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.327 | 7.327 | 7.327 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 152.55867 152.55867 -0.20888456 -0.20888456 295.53919 295.53919 23491965 23491965 6.9495657 6.9495657 32000 147.63179 147.63179 -0.14070848 -0.14070848 285.87592 285.87592 27473489 27473489 5.7532392 5.7532392 Loop time of 1.20019 on 1 procs for 1000 steps with 4000 atoms Performance: 71.989 ns/day, 0.333 hours/ns, 833.202 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65497 | 0.65497 | 0.65497 | 0.0 | 54.57 Neigh | 0.13038 | 0.13038 | 0.13038 | 0.0 | 10.86 Comm | 0.0097725 | 0.0097725 | 0.0097725 | 0.0 | 0.81 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.39307 | 0.39307 | 0.39307 | 0.0 | 32.75 Other | | 0.01196 | | | 1.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 781 ave 781 max 781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1946 ave 1946 max 1946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1946 Ave neighs/atom = 0.4865 Neighbor list builds = 35 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.863216700739, Press = 127.055166046237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.484 | 7.484 | 7.484 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 147.63179 147.63179 -0.14070848 -0.14070848 285.87592 285.87592 27473489 27473489 5.7532392 5.7532392 33000 151.42526 151.42526 -0.15225163 -0.15225163 293.23697 293.23697 32108707 32108707 5.0406758 5.0406758 Loop time of 1.17313 on 1 procs for 1000 steps with 4000 atoms Performance: 73.649 ns/day, 0.326 hours/ns, 852.417 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61879 | 0.61879 | 0.61879 | 0.0 | 52.75 Neigh | 0.18195 | 0.18195 | 0.18195 | 0.0 | 15.51 Comm | 0.049013 | 0.049013 | 0.049013 | 0.0 | 4.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27135 | 0.27135 | 0.27135 | 0.0 | 23.13 Other | | 0.052 | | | 4.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 730 ave 730 max 730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1704 ave 1704 max 1704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1704 Ave neighs/atom = 0.426 Neighbor list builds = 35 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.83077202507, Press = 122.727285195168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.714 | 7.714 | 7.714 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 151.42526 151.42526 -0.15225163 -0.15225163 293.23697 293.23697 32108707 32108707 5.0406758 5.0406758 34000 151.78181 151.78181 -0.048324773 -0.048324773 293.72569 293.72569 37535351 37535351 4.334219 4.334219 Loop time of 1.20674 on 1 procs for 1000 steps with 4000 atoms Performance: 71.598 ns/day, 0.335 hours/ns, 828.681 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5258 | 0.5258 | 0.5258 | 0.0 | 43.57 Neigh | 0.19633 | 0.19633 | 0.19633 | 0.0 | 16.27 Comm | 0.0090876 | 0.0090876 | 0.0090876 | 0.0 | 0.75 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46359 | 0.46359 | 0.46359 | 0.0 | 38.42 Other | | 0.0119 | | | 0.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 685 ave 685 max 685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1438 ave 1438 max 1438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1438 Ave neighs/atom = 0.3595 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.838423114172, Press = 118.670260002826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.905 | 7.905 | 7.905 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 151.78181 151.78181 -0.048324773 -0.048324773 293.72569 293.72569 37535351 37535351 4.334219 4.334219 35000 153.70225 153.70225 -0.038315117 -0.038315117 297.42155 297.42155 43882172 43882172 3.7552381 3.7552381 Loop time of 1.19468 on 1 procs for 1000 steps with 4000 atoms Performance: 72.321 ns/day, 0.332 hours/ns, 837.046 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47411 | 0.47411 | 0.47411 | 0.0 | 39.69 Neigh | 0.16838 | 0.16838 | 0.16838 | 0.0 | 14.09 Comm | 0.048921 | 0.048921 | 0.048921 | 0.0 | 4.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.47143 | 0.47143 | 0.47143 | 0.0 | 39.46 Other | | 0.03181 | | | 2.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 642 ave 642 max 642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1232 ave 1232 max 1232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1232 Ave neighs/atom = 0.308 Neighbor list builds = 39 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.864336514301, Press = 114.86079647002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.183 | 8.183 | 8.183 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 153.70225 153.70225 -0.038315117 -0.038315117 297.42155 297.42155 43882172 43882172 3.7552381 3.7552381 36000 147.58657 147.58657 -0.077508014 -0.077508014 285.66618 285.66618 51272979 51272979 3.0822054 3.0822054 Loop time of 1.1714 on 1 procs for 1000 steps with 4000 atoms Performance: 73.758 ns/day, 0.325 hours/ns, 853.682 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60447 | 0.60447 | 0.60447 | 0.0 | 51.60 Neigh | 0.19385 | 0.19385 | 0.19385 | 0.0 | 16.55 Comm | 0.048613 | 0.048613 | 0.048613 | 0.0 | 4.15 Output | 0.020082 | 0.020082 | 0.020082 | 0.0 | 1.71 Modify | 0.27267 | 0.27267 | 0.27267 | 0.0 | 23.28 Other | | 0.03171 | | | 2.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 600 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1024 ave 1024 max 1024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1024 Ave neighs/atom = 0.256 Neighbor list builds = 40 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.854044304022, Press = 111.277244542293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.491 | 8.491 | 8.491 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 147.58657 147.58657 -0.077508014 -0.077508014 285.66618 285.66618 51272979 51272979 3.0822054 3.0822054 37000 151.57291 151.57291 -0.070785385 -0.070785385 293.365 293.365 59866690 59866690 2.7080976 2.7080976 Loop time of 1.13728 on 1 procs for 1000 steps with 4000 atoms Performance: 75.971 ns/day, 0.316 hours/ns, 879.290 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44123 | 0.44123 | 0.44123 | 0.0 | 38.80 Neigh | 0.23268 | 0.23268 | 0.23268 | 0.0 | 20.46 Comm | 0.0085223 | 0.0085223 | 0.0085223 | 0.0 | 0.75 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.44327 | 0.44327 | 0.44327 | 0.0 | 38.98 Other | | 0.01155 | | | 1.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 564 ave 564 max 564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 852 ave 852 max 852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852 Ave neighs/atom = 0.213 Neighbor list builds = 42 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.830543589532, Press = 107.901499537056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.011 | 9.011 | 9.011 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 151.57291 151.57291 -0.070785385 -0.070785385 293.365 293.365 59866690 59866690 2.7080976 2.7080976 38000 152.27908 152.27908 -0.035126014 -0.035126014 294.66217 294.66217 69920010 69920010 2.328191 2.328191 Loop time of 1.17375 on 1 procs for 1000 steps with 4000 atoms Performance: 73.610 ns/day, 0.326 hours/ns, 851.971 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51913 | 0.51913 | 0.51913 | 0.0 | 44.23 Neigh | 0.19927 | 0.19927 | 0.19927 | 0.0 | 16.98 Comm | 0.028486 | 0.028486 | 0.028486 | 0.0 | 2.43 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39513 | 0.39513 | 0.39513 | 0.0 | 33.66 Other | | 0.0317 | | | 2.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 537 ave 537 max 537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814 ave 814 max 814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814 Ave neighs/atom = 0.2035 Neighbor list builds = 44 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.83155833581, Press = 104.717253093764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.299 | 9.299 | 9.299 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 152.27908 152.27908 -0.035126014 -0.035126014 294.66217 294.66217 69920010 69920010 2.328191 2.328191 39000 153.55984 153.55984 -0.049170102 -0.049170102 297.16705 297.16705 81657040 81657040 2.0097928 2.0097928 Loop time of 1.00939 on 1 procs for 1000 steps with 4000 atoms Performance: 85.597 ns/day, 0.280 hours/ns, 990.702 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4521 | 0.4521 | 0.4521 | 0.0 | 44.79 Neigh | 0.1925 | 0.1925 | 0.1925 | 0.0 | 19.07 Comm | 0.0080574 | 0.0080574 | 0.0080574 | 0.0 | 0.80 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32529 | 0.32529 | 0.32529 | 0.0 | 32.23 Other | | 0.03141 | | | 3.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 700 ave 700 max 700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 700 Ave neighs/atom = 0.175 Neighbor list builds = 44 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 81657039.6893524 A^3 has become larger than 76444018.2483146 A^3. Aborting calculation. Total wall time: 0:02:56