# 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 ${latticeconst_converted} lattice fcc 4.24405661970377 Lattice spacing in x,y,z = 4.24406 4.24406 4.24406 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (42.4406 42.4406 42.4406) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.0150781 secs variable mass_converted equal 20.1797*${_u_mass} variable mass_converted equal 20.1797*1 kim_interactions Ne #=== BEGIN kim_interactions ================================== pair_style kim LJ_Shifted_Bernardes_1958LowCutoff_Ne__MO_466741694288_004 pair_coeff * * Ne #=== END kim_interactions ==================================== 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) = 6.242 | 6.242 | 6.242 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 25.6479 on 1 procs for 1000 steps with 4000 atoms Performance: 3.369 ns/day, 7.124 hours/ns, 38.990 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.3 | 24.3 | 24.3 | 0.0 | 94.75 Neigh | 0.76507 | 0.76507 | 0.76507 | 0.0 | 2.98 Comm | 0.11776 | 0.11776 | 0.11776 | 0.0 | 0.46 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.42203 | 0.42203 | 0.42203 | 0.0 | 1.65 Other | | 0.04268 | | | 0.17 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.247 | 6.247 | 6.247 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 135.09089 135.09089 -16.095902 -16.095902 292.48111 292.48111 113188.65 113188.65 4318.5821 4318.5821 2000 134.94283 134.94283 -16.91906 -16.91906 293.78712 293.78712 154042.37 154042.37 2207.4942 2207.4942 Loop time of 16.3249 on 1 procs for 1000 steps with 4000 atoms Performance: 5.293 ns/day, 4.535 hours/ns, 61.256 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.308 | 15.308 | 15.308 | 0.0 | 93.77 Neigh | 0.56836 | 0.56836 | 0.56836 | 0.0 | 3.48 Comm | 0.070011 | 0.070011 | 0.070011 | 0.0 | 0.43 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.35302 | 0.35302 | 0.35302 | 0.0 | 2.16 Other | | 0.02537 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5981 ave 5981 max 5981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365774 ave 365774 max 365774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365774 Ave neighs/atom = 91.4435 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.25 | 6.25 | 6.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 134.94283 134.94283 -16.91906 -16.91906 293.78712 293.78712 154042.37 154042.37 2207.4942 2207.4942 3000 136.10618 136.10618 -14.214088 -14.214088 290.80474 290.80474 198060.18 198060.18 1399.8077 1399.8077 Loop time of 17.6246 on 1 procs for 1000 steps with 4000 atoms Performance: 4.902 ns/day, 4.896 hours/ns, 56.739 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.3 | 16.3 | 16.3 | 0.0 | 92.48 Neigh | 0.68588 | 0.68588 | 0.68588 | 0.0 | 3.89 Comm | 0.11632 | 0.11632 | 0.11632 | 0.0 | 0.66 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.49701 | 0.49701 | 0.49701 | 0.0 | 2.82 Other | | 0.02548 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5372 ave 5372 max 5372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283174 ave 283174 max 283174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283174 Ave neighs/atom = 70.7935 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.254 | 6.254 | 6.254 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 136.10618 136.10618 -14.214088 -14.214088 290.80474 290.80474 198060.18 198060.18 1399.8077 1399.8077 4000 139.6166 139.6166 -12.004674 -12.004674 293.32163 293.32163 248104.02 248104.02 990.81294 990.81294 Loop time of 10.1633 on 1 procs for 1000 steps with 4000 atoms Performance: 8.501 ns/day, 2.823 hours/ns, 98.393 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3255 | 9.3255 | 9.3255 | 0.0 | 91.76 Neigh | 0.45548 | 0.45548 | 0.45548 | 0.0 | 4.48 Comm | 0.06941 | 0.06941 | 0.06941 | 0.0 | 0.68 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.27473 | 0.27473 | 0.27473 | 0.0 | 2.70 Other | | 0.03813 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4790 ave 4790 max 4790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224940 ave 224940 max 224940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224940 Ave neighs/atom = 56.235 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.258 | 6.258 | 6.258 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 139.6166 139.6166 -12.004674 -12.004674 293.32163 293.32163 248104.02 248104.02 990.81294 990.81294 5000 141.11645 141.11645 -10.688896 -10.688896 293.67774 293.67774 305302.94 305302.94 720.7542 720.7542 Loop time of 11.7354 on 1 procs for 1000 steps with 4000 atoms Performance: 7.362 ns/day, 3.260 hours/ns, 85.212 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.548 | 10.548 | 10.548 | 0.0 | 89.88 Neigh | 0.53433 | 0.53433 | 0.53433 | 0.0 | 4.55 Comm | 0.11346 | 0.11346 | 0.11346 | 0.0 | 0.97 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.4983 | 0.4983 | 0.4983 | 0.0 | 4.25 Other | | 0.04166 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4443 ave 4443 max 4443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 183230 ave 183230 max 183230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 183230 Ave neighs/atom = 45.8075 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.525599124255, Press = 730.167974132733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.262 | 6.262 | 6.262 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 141.11645 141.11645 -10.688896 -10.688896 293.67774 293.67774 305302.94 305302.94 720.7542 720.7542 6000 143.01515 143.01515 -7.9694962 -7.9694962 292.09004 292.09004 372065.61 372065.61 570.51691 570.51691 Loop time of 6.82762 on 1 procs for 1000 steps with 4000 atoms Performance: 12.654 ns/day, 1.897 hours/ns, 146.464 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0622 | 6.0622 | 6.0622 | 0.0 | 88.79 Neigh | 0.33925 | 0.33925 | 0.33925 | 0.0 | 4.97 Comm | 0.062028 | 0.062028 | 0.062028 | 0.0 | 0.91 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.33821 | 0.33821 | 0.33821 | 0.0 | 4.95 Other | | 0.02589 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 149986 ave 149986 max 149986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149986 Ave neighs/atom = 37.4965 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.126371813049, Press = 640.162800905923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.267 | 6.267 | 6.267 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 143.01515 143.01515 -7.9694962 -7.9694962 292.09004 292.09004 372065.61 372065.61 570.51691 570.51691 7000 143.18782 143.18782 -8.0395159 -8.0395159 292.55953 292.55953 449974.01 449974.01 424.006 424.006 Loop time of 5.95685 on 1 procs for 1000 steps with 4000 atoms Performance: 14.504 ns/day, 1.655 hours/ns, 167.874 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2385 | 5.2385 | 5.2385 | 0.0 | 87.94 Neigh | 0.33699 | 0.33699 | 0.33699 | 0.0 | 5.66 Comm | 0.047304 | 0.047304 | 0.047304 | 0.0 | 0.79 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.29438 | 0.29438 | 0.29438 | 0.0 | 4.94 Other | | 0.03961 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124404 ave 124404 max 124404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124404 Ave neighs/atom = 31.101 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.186321786997, Press = 569.40141693954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.272 | 6.272 | 6.272 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 143.18782 143.18782 -8.0395159 -8.0395159 292.55953 292.55953 449974.01 449974.01 424.006 424.006 8000 144.9058 144.9058 -5.8908126 -5.8908126 291.72627 291.72627 541185.79 541185.79 352.68948 352.68948 Loop time of 6.35404 on 1 procs for 1000 steps with 4000 atoms Performance: 13.598 ns/day, 1.765 hours/ns, 157.380 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4876 | 5.4876 | 5.4876 | 0.0 | 86.36 Neigh | 0.41656 | 0.41656 | 0.41656 | 0.0 | 6.56 Comm | 0.07725 | 0.07725 | 0.07725 | 0.0 | 1.22 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.33635 | 0.33635 | 0.33635 | 0.0 | 5.29 Other | | 0.03628 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103510 ave 103510 max 103510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103510 Ave neighs/atom = 25.8775 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.12703480492, Press = 512.037961319436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 144.9058 144.9058 -5.8908126 -5.8908126 291.72627 291.72627 541185.79 541185.79 352.68948 352.68948 9000 144.6034 144.6034 -5.1579479 -5.1579479 289.72348 289.72348 648321.49 648321.49 282.74359 282.74359 Loop time of 4.23261 on 1 procs for 1000 steps with 4000 atoms Performance: 20.413 ns/day, 1.176 hours/ns, 236.261 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6432 | 3.6432 | 3.6432 | 0.0 | 86.08 Neigh | 0.21779 | 0.21779 | 0.21779 | 0.0 | 5.15 Comm | 0.05281 | 0.05281 | 0.05281 | 0.0 | 1.25 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.28312 | 0.28312 | 0.28312 | 0.0 | 6.69 Other | | 0.03561 | | | 0.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3225 ave 3225 max 3225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 86696 ave 86696 max 86696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86696 Ave neighs/atom = 21.674 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.297213917644, Press = 464.566802839592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.284 | 6.284 | 6.284 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 144.6034 144.6034 -5.1579479 -5.1579479 289.72348 289.72348 648321.49 648321.49 282.74359 282.74359 10000 145.7334 145.7334 -4.1811188 -4.1811188 290.01981 290.01981 773771.9 773771.9 231.58137 231.58137 Loop time of 4.10592 on 1 procs for 1000 steps with 4000 atoms Performance: 21.043 ns/day, 1.141 hours/ns, 243.551 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4879 | 3.4879 | 3.4879 | 0.0 | 84.95 Neigh | 0.21078 | 0.21078 | 0.21078 | 0.0 | 5.13 Comm | 0.061961 | 0.061961 | 0.061961 | 0.0 | 1.51 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.30022 | 0.30022 | 0.30022 | 0.0 | 7.31 Other | | 0.04495 | | | 1.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3007 ave 3007 max 3007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 72104 ave 72104 max 72104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72104 Ave neighs/atom = 18.026 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.148942332388, Press = 424.039622997523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.291 | 6.291 | 6.291 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 145.7334 145.7334 -4.1811188 -4.1811188 290.01981 290.01981 773771.9 773771.9 231.58137 231.58137 11000 146.6863 146.6863 -3.3439327 -3.3439327 290.24366 290.24366 919740.49 919740.49 193.27443 193.27443 Loop time of 3.87269 on 1 procs for 1000 steps with 4000 atoms Performance: 22.310 ns/day, 1.076 hours/ns, 258.218 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.186 | 3.186 | 3.186 | 0.0 | 82.27 Neigh | 0.25932 | 0.25932 | 0.25932 | 0.0 | 6.70 Comm | 0.061364 | 0.061364 | 0.061364 | 0.0 | 1.58 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.33121 | 0.33121 | 0.33121 | 0.0 | 8.55 Other | | 0.03475 | | | 0.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2807 ave 2807 max 2807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 60410 ave 60410 max 60410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60410 Ave neighs/atom = 15.1025 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.869214475772, Press = 388.897291794944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.298 | 6.298 | 6.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 146.6863 146.6863 -3.3439327 -3.3439327 290.24366 290.24366 919740.49 919740.49 193.27443 193.27443 12000 147.55086 147.55086 -3.1121671 -3.1121671 291.46784 291.46784 1090861.3 1090861.3 158.7718 158.7718 Loop time of 3.05829 on 1 procs for 1000 steps with 4000 atoms Performance: 28.251 ns/day, 0.850 hours/ns, 326.980 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4132 | 2.4132 | 2.4132 | 0.0 | 78.91 Neigh | 0.20198 | 0.20198 | 0.20198 | 0.0 | 6.60 Comm | 0.034079 | 0.034079 | 0.034079 | 0.0 | 1.11 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.34182 | 0.34182 | 0.34182 | 0.0 | 11.18 Other | | 0.06716 | | | 2.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2633 ave 2633 max 2633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50928 ave 50928 max 50928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50928 Ave neighs/atom = 12.732 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.658822769428, Press = 358.59109815105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.306 | 6.306 | 6.306 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 147.55086 147.55086 -3.1121671 -3.1121671 291.46784 291.46784 1090861.3 1090861.3 158.7718 158.7718 13000 148.18785 148.18785 -2.4799579 -2.4799579 291.47709 291.47709 1291317 1291317 133.89318 133.89318 Loop time of 2.9514 on 1 procs for 1000 steps with 4000 atoms Performance: 29.274 ns/day, 0.820 hours/ns, 338.823 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3654 | 2.3654 | 2.3654 | 0.0 | 80.14 Neigh | 0.19259 | 0.19259 | 0.19259 | 0.0 | 6.53 Comm | 0.032813 | 0.032813 | 0.032813 | 0.0 | 1.11 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.33362 | 0.33362 | 0.33362 | 0.0 | 11.30 Other | | 0.02693 | | | 0.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2516 ave 2516 max 2516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43492 ave 43492 max 43492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43492 Ave neighs/atom = 10.873 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.518302261115, Press = 332.180856680237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.324 | 6.324 | 6.324 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 148.18785 148.18785 -2.4799579 -2.4799579 291.47709 291.47709 1291317 1291317 133.89318 133.89318 14000 148.68029 148.68029 -2.5927922 -2.5927922 292.64804 292.64804 1528214.1 1528214.1 108.7814 108.7814 Loop time of 2.45722 on 1 procs for 1000 steps with 4000 atoms Performance: 35.162 ns/day, 0.683 hours/ns, 406.964 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.879 | 1.879 | 1.879 | 0.0 | 76.47 Neigh | 0.15862 | 0.15862 | 0.15862 | 0.0 | 6.46 Comm | 0.091525 | 0.091525 | 0.091525 | 0.0 | 3.72 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.30659 | 0.30659 | 0.30659 | 0.0 | 12.48 Other | | 0.02142 | | | 0.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36688 ave 36688 max 36688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36688 Ave neighs/atom = 9.172 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.615516021589, Press = 309.121992438696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.334 | 6.334 | 6.334 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 148.68029 148.68029 -2.5927922 -2.5927922 292.64804 292.64804 1528214.1 1528214.1 108.7814 108.7814 15000 148.00404 148.00404 -1.8607279 -1.8607279 289.92355 289.92355 1803943.9 1803943.9 92.555774 92.555774 Loop time of 3.54133 on 1 procs for 1000 steps with 4000 atoms Performance: 24.398 ns/day, 0.984 hours/ns, 282.380 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6445 | 2.6445 | 2.6445 | 0.0 | 74.68 Neigh | 0.28224 | 0.28224 | 0.28224 | 0.0 | 7.97 Comm | 0.048393 | 0.048393 | 0.048393 | 0.0 | 1.37 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.5451 | 0.5451 | 0.5451 | 0.0 | 15.39 Other | | 0.02103 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2170 ave 2170 max 2170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30902 ave 30902 max 30902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30902 Ave neighs/atom = 7.7255 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.550145870865, Press = 288.576211773901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.345 | 6.345 | 6.345 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 148.00404 148.00404 -1.8607279 -1.8607279 289.92355 289.92355 1803943.9 1803943.9 92.555774 92.555774 16000 148.7479 148.7479 -1.6233467 -1.6233467 290.90338 290.90338 2127428.5 2127428.5 78.625883 78.625883 Loop time of 2.10751 on 1 procs for 1000 steps with 4000 atoms Performance: 40.996 ns/day, 0.585 hours/ns, 474.493 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5806 | 1.5806 | 1.5806 | 0.0 | 75.00 Neigh | 0.13977 | 0.13977 | 0.13977 | 0.0 | 6.63 Comm | 0.041067 | 0.041067 | 0.041067 | 0.0 | 1.95 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.32452 | 0.32452 | 0.32452 | 0.0 | 15.40 Other | | 0.02154 | | | 1.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2006 ave 2006 max 2006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25898 ave 25898 max 25898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25898 Ave neighs/atom = 6.4745 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.463412307271, Press = 270.289592141837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.368 | 6.368 | 6.368 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 148.7479 148.7479 -1.6233467 -1.6233467 290.90338 290.90338 2127428.5 2127428.5 78.625883 78.625883 17000 150.14698 150.14698 -1.2370252 -1.2370252 292.86262 292.86262 2506879.4 2506879.4 67.30802 67.30802 Loop time of 2.04592 on 1 procs for 1000 steps with 4000 atoms Performance: 42.230 ns/day, 0.568 hours/ns, 488.777 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5054 | 1.5054 | 1.5054 | 0.0 | 73.58 Neigh | 0.15044 | 0.15044 | 0.15044 | 0.0 | 7.35 Comm | 0.026831 | 0.026831 | 0.026831 | 0.0 | 1.31 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.31984 | 0.31984 | 0.31984 | 0.0 | 15.63 Other | | 0.0434 | | | 2.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1884 ave 1884 max 1884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22522 ave 22522 max 22522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22522 Ave neighs/atom = 5.6305 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.408560742688, Press = 253.928127387003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.381 | 6.381 | 6.381 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 150.14698 150.14698 -1.2370252 -1.2370252 292.86262 292.86262 2506879.4 2506879.4 67.30802 67.30802 18000 153.60039 153.60039 -0.91624899 -0.91624899 298.92291 298.92291 2953014.3 2953014.3 58.069342 58.069342 Loop time of 2.00871 on 1 procs for 1000 steps with 4000 atoms Performance: 43.013 ns/day, 0.558 hours/ns, 497.832 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5146 | 1.5146 | 1.5146 | 0.0 | 75.40 Neigh | 0.12761 | 0.12761 | 0.12761 | 0.0 | 6.35 Comm | 0.025195 | 0.025195 | 0.025195 | 0.0 | 1.25 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.31102 | 0.31102 | 0.31102 | 0.0 | 15.48 Other | | 0.03028 | | | 1.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1829 ave 1829 max 1829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18778 ave 18778 max 18778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18778 Ave neighs/atom = 4.6945 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.533671923829, Press = 239.235436040568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.409 | 6.409 | 6.409 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 153.60039 153.60039 -0.91624899 -0.91624899 298.92291 298.92291 2953014.3 2953014.3 58.069342 58.069342 19000 150.97353 150.97353 -0.7933155 -0.7933155 293.60326 293.60326 3476240.9 3476240.9 48.146227 48.146227 Loop time of 2.01115 on 1 procs for 1000 steps with 4000 atoms Performance: 42.961 ns/day, 0.559 hours/ns, 497.229 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3611 | 1.3611 | 1.3611 | 0.0 | 67.68 Neigh | 0.13321 | 0.13321 | 0.13321 | 0.0 | 6.62 Comm | 0.064039 | 0.064039 | 0.064039 | 0.0 | 3.18 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 0.43242 | 0.43242 | 0.43242 | 0.0 | 21.50 Other | | 0.02031 | | | 1.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15930 ave 15930 max 15930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15930 Ave neighs/atom = 3.9825 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.68017680055, Press = 225.954441114473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.441 | 6.441 | 6.441 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 150.97353 150.97353 -0.7933155 -0.7933155 293.60326 293.60326 3476240.9 3476240.9 48.146227 48.146227 20000 146.43591 146.43591 -0.94421864 -0.94421864 285.11685 285.11685 4086494.4 4086494.4 39.030451 39.030451 Loop time of 1.66422 on 1 procs for 1000 steps with 4000 atoms Performance: 51.916 ns/day, 0.462 hours/ns, 600.884 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2179 | 1.2179 | 1.2179 | 0.0 | 73.18 Neigh | 0.091202 | 0.091202 | 0.091202 | 0.0 | 5.48 Comm | 0.024793 | 0.024793 | 0.024793 | 0.0 | 1.49 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.30979 | 0.30979 | 0.30979 | 0.0 | 18.62 Other | | 0.02051 | | | 1.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1648 ave 1648 max 1648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13518 ave 13518 max 13518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13518 Ave neighs/atom = 3.3795 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.634865281061, Press = 213.88501257892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.458 | 6.458 | 6.458 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 146.43591 146.43591 -0.94421864 -0.94421864 285.11685 285.11685 4086494.4 4086494.4 39.030451 39.030451 21000 152.07268 152.07268 -0.62553556 -0.62553556 295.40506 295.40506 4800065.2 4800065.2 34.686763 34.686763 Loop time of 1.43079 on 1 procs for 1000 steps with 4000 atoms Performance: 60.386 ns/day, 0.397 hours/ns, 698.914 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0313 | 1.0313 | 1.0313 | 0.0 | 72.08 Neigh | 0.07852 | 0.07852 | 0.07852 | 0.0 | 5.49 Comm | 0.023967 | 0.023967 | 0.023967 | 0.0 | 1.68 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.27647 | 0.27647 | 0.27647 | 0.0 | 19.32 Other | | 0.02042 | | | 1.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1539 ave 1539 max 1539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11772 ave 11772 max 11772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11772 Ave neighs/atom = 2.943 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.669816700195, Press = 202.905471682281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.494 | 6.494 | 6.494 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 152.07268 152.07268 -0.62553556 -0.62553556 295.40506 295.40506 4800065.2 4800065.2 34.686763 34.686763 22000 148.4363 148.4363 -0.64417491 -0.64417491 288.40629 288.40629 5640279 5640279 28.570232 28.570232 Loop time of 1.32602 on 1 procs for 1000 steps with 4000 atoms Performance: 65.158 ns/day, 0.368 hours/ns, 754.138 timesteps/s 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88382 | 0.88382 | 0.88382 | 0.0 | 66.65 Neigh | 0.083973 | 0.083973 | 0.083973 | 0.0 | 6.33 Comm | 0.021811 | 0.021811 | 0.021811 | 0.0 | 1.64 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.30302 | 0.30302 | 0.30302 | 0.0 | 22.85 Other | | 0.03336 | | | 2.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1429 ave 1429 max 1429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9892 ave 9892 max 9892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9892 Ave neighs/atom = 2.473 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.743839221158, Press = 192.895438439279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.535 | 6.535 | 6.535 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 148.4363 148.4363 -0.64417491 -0.64417491 288.40629 288.40629 5640279 5640279 28.570232 28.570232 23000 150.48048 150.48048 -0.50553341 -0.50553341 292.09267 292.09267 6619403.7 6619403.7 24.647179 24.647179 Loop time of 1.38339 on 1 procs for 1000 steps with 4000 atoms Performance: 62.455 ns/day, 0.384 hours/ns, 722.859 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93581 | 0.93581 | 0.93581 | 0.0 | 67.65 Neigh | 0.071825 | 0.071825 | 0.071825 | 0.0 | 5.19 Comm | 0.020527 | 0.020527 | 0.020527 | 0.0 | 1.48 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.33518 | 0.33518 | 0.33518 | 0.0 | 24.23 Other | | 0.02001 | | | 1.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1283 ave 1283 max 1283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8338 ave 8338 max 8338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8338 Ave neighs/atom = 2.0845 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.775682080006, Press = 183.720423805727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.579 | 6.579 | 6.579 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 150.48048 150.48048 -0.50553341 -0.50553341 292.09267 292.09267 6619403.7 6619403.7 24.647179 24.647179 24000 152.25034 152.25034 -0.59845194 -0.59845194 295.69636 295.69636 7765306.1 7765306.1 21.109412 21.109412 Loop time of 1.44054 on 1 procs for 1000 steps with 4000 atoms Performance: 59.977 ns/day, 0.400 hours/ns, 694.184 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86468 | 0.86468 | 0.86468 | 0.0 | 60.02 Neigh | 0.090996 | 0.090996 | 0.090996 | 0.0 | 6.32 Comm | 0.045309 | 0.045309 | 0.045309 | 0.0 | 3.15 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.4197 | 0.4197 | 0.4197 | 0.0 | 29.13 Other | | 0.0198 | | | 1.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1204 ave 1204 max 1204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7128 ave 7128 max 7128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7128 Ave neighs/atom = 1.782 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.787655095834, Press = 175.296824020805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.627 | 6.627 | 6.627 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 152.25034 152.25034 -0.59845194 -0.59845194 295.69636 295.69636 7765306.1 7765306.1 21.109412 21.109412 25000 150.88814 150.88814 -0.36758016 -0.36758016 292.61444 292.61444 9103742.8 9103742.8 17.86957 17.86957 Loop time of 1.28042 on 1 procs for 1000 steps with 4000 atoms Performance: 67.478 ns/day, 0.356 hours/ns, 780.992 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83493 | 0.83493 | 0.83493 | 0.0 | 65.21 Neigh | 0.078695 | 0.078695 | 0.078695 | 0.0 | 6.15 Comm | 0.018194 | 0.018194 | 0.018194 | 0.0 | 1.42 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.32936 | 0.32936 | 0.32936 | 0.0 | 25.72 Other | | 0.01919 | | | 1.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1131 ave 1131 max 1131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5928 ave 5928 max 5928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5928 Ave neighs/atom = 1.482 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.770863421184, Press = 167.539857696448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 150.88814 150.88814 -0.36758016 -0.36758016 292.61444 292.61444 9103742.8 9103742.8 17.86957 17.86957 26000 153.43058 153.43058 -0.11982005 -0.11982005 297.05366 297.05366 10672278 10672278 15.632046 15.632046 Loop time of 1.02801 on 1 procs for 1000 steps with 4000 atoms Performance: 84.045 ns/day, 0.286 hours/ns, 972.749 timesteps/s 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6526 | 0.6526 | 0.6526 | 0.0 | 63.48 Neigh | 0.068696 | 0.068696 | 0.068696 | 0.0 | 6.68 Comm | 0.017154 | 0.017154 | 0.017154 | 0.0 | 1.67 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.27015 | 0.27015 | 0.27015 | 0.0 | 26.28 Other | | 0.01936 | | | 1.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1058 ave 1058 max 1058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5050 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5050 Ave neighs/atom = 1.2625 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.82073392939, Press = 160.385883562866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.768 | 6.768 | 6.768 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 153.43058 153.43058 -0.11982005 -0.11982005 297.05366 297.05366 10672278 10672278 15.632046 15.632046 27000 155.16424 155.16424 0.16318866 0.16318866 299.86005 299.86005 12509068 12509068 13.637152 13.637152 Loop time of 0.936745 on 1 procs for 1000 steps with 4000 atoms Performance: 92.234 ns/day, 0.260 hours/ns, 1067.526 timesteps/s 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56419 | 0.56419 | 0.56419 | 0.0 | 60.23 Neigh | 0.083569 | 0.083569 | 0.083569 | 0.0 | 8.92 Comm | 0.01714 | 0.01714 | 0.01714 | 0.0 | 1.83 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.25246 | 0.25246 | 0.25246 | 0.0 | 26.95 Other | | 0.01931 | | | 2.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 998 ave 998 max 998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4538 ave 4538 max 4538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4538 Ave neighs/atom = 1.1345 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.890758263702, Press = 153.769244361103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.866 | 6.866 | 6.866 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 155.16424 155.16424 0.16318866 0.16318866 299.86005 299.86005 12509068 12509068 13.637152 13.637152 28000 148.56427 148.56427 -0.20873788 -0.20873788 287.81148 287.81148 14654699 14654699 10.936386 10.936386 Loop time of 0.926776 on 1 procs for 1000 steps with 4000 atoms Performance: 93.226 ns/day, 0.257 hours/ns, 1079.009 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55549 | 0.55549 | 0.55549 | 0.0 | 59.94 Neigh | 0.073458 | 0.073458 | 0.073458 | 0.0 | 7.93 Comm | 0.016611 | 0.016611 | 0.016611 | 0.0 | 1.79 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.26255 | 0.26255 | 0.26255 | 0.0 | 28.33 Other | | 0.01863 | | | 2.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 936 ave 936 max 936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3856 ave 3856 max 3856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3856 Ave neighs/atom = 0.964 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.889208709357, Press = 147.63376922551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.938 | 6.938 | 6.938 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 148.56427 148.56427 -0.20873788 -0.20873788 287.81148 287.81148 14654699 14654699 10.936386 10.936386 29000 150.92101 150.92101 -0.21407313 -0.21407313 292.38106 292.38106 17155200 17155200 9.446724 9.446724 Loop time of 1.04828 on 1 procs for 1000 steps with 4000 atoms Performance: 82.421 ns/day, 0.291 hours/ns, 953.942 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57346 | 0.57346 | 0.57346 | 0.0 | 54.70 Neigh | 0.092684 | 0.092684 | 0.092684 | 0.0 | 8.84 Comm | 0.016186 | 0.016186 | 0.016186 | 0.0 | 1.54 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.3344 | 0.3344 | 0.3344 | 0.0 | 31.90 Other | | 0.03152 | | | 3.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 927 ave 927 max 927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3378 Ave neighs/atom = 0.8445 Neighbor list builds = 33 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.887041450833, Press = 141.933172102549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.055 | 7.055 | 7.055 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 150.92101 150.92101 -0.21407313 -0.21407313 292.38106 292.38106 17155200 17155200 9.446724 9.446724 30000 153.96569 153.96569 -0.14035847 -0.14035847 298.12861 298.12861 20080097 20080097 8.2606426 8.2606426 Loop time of 0.998107 on 1 procs for 1000 steps with 4000 atoms Performance: 86.564 ns/day, 0.277 hours/ns, 1001.897 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56961 | 0.56961 | 0.56961 | 0.0 | 57.07 Neigh | 0.10727 | 0.10727 | 0.10727 | 0.0 | 10.75 Comm | 0.015581 | 0.015581 | 0.015581 | 0.0 | 1.56 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.28677 | 0.28677 | 0.28677 | 0.0 | 28.73 Other | | 0.01881 | | | 1.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 886 ave 886 max 886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2826 ave 2826 max 2826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2826 Ave neighs/atom = 0.7065 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.900486674407, Press = 136.627906826163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.185 | 7.185 | 7.185 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 153.96569 153.96569 -0.14035847 -0.14035847 298.12861 298.12861 20080097 20080097 8.2606426 8.2606426 31000 152.55867 152.55867 -0.20888456 -0.20888456 295.53919 295.53919 23491965 23491965 6.9495657 6.9495657 Loop time of 1.05201 on 1 procs for 1000 steps with 4000 atoms Performance: 82.128 ns/day, 0.292 hours/ns, 950.561 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56194 | 0.56194 | 0.56194 | 0.0 | 53.42 Neigh | 0.13299 | 0.13299 | 0.13299 | 0.0 | 12.64 Comm | 0.015418 | 0.015418 | 0.015418 | 0.0 | 1.47 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.32279 | 0.32279 | 0.32279 | 0.0 | 30.68 Other | | 0.01883 | | | 1.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 842 ave 842 max 842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2418 ave 2418 max 2418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2418 Ave neighs/atom = 0.6045 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.883488086263, Press = 131.67902249542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.328 | 7.328 | 7.328 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 152.55867 152.55867 -0.20888456 -0.20888456 295.53919 295.53919 23491965 23491965 6.9495657 6.9495657 32000 147.63179 147.63179 -0.14070848 -0.14070848 285.87592 285.87592 27473489 27473489 5.7532392 5.7532392 Loop time of 1.09248 on 1 procs for 1000 steps with 4000 atoms Performance: 79.086 ns/day, 0.303 hours/ns, 915.350 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63257 | 0.63257 | 0.63257 | 0.0 | 57.90 Neigh | 0.090972 | 0.090972 | 0.090972 | 0.0 | 8.33 Comm | 0.028269 | 0.028269 | 0.028269 | 0.0 | 2.59 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.32219 | 0.32219 | 0.32219 | 0.0 | 29.49 Other | | 0.01842 | | | 1.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 781 ave 781 max 781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1946 ave 1946 max 1946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1946 Ave neighs/atom = 0.4865 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.863216700739, Press = 127.055166046237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.485 | 7.485 | 7.485 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 147.63179 147.63179 -0.14070848 -0.14070848 285.87592 285.87592 27473489 27473489 5.7532392 5.7532392 33000 151.42526 151.42526 -0.15225163 -0.15225163 293.23697 293.23697 32108707 32108707 5.0406758 5.0406758 Loop time of 2.09763 on 1 procs for 1000 steps with 4000 atoms Performance: 41.189 ns/day, 0.583 hours/ns, 476.728 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2355 | 1.2355 | 1.2355 | 0.0 | 58.90 Neigh | 0.24824 | 0.24824 | 0.24824 | 0.0 | 11.83 Comm | 0.023261 | 0.023261 | 0.023261 | 0.0 | 1.11 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.54104 | 0.54104 | 0.54104 | 0.0 | 25.79 Other | | 0.04958 | | | 2.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 730 ave 730 max 730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1704 ave 1704 max 1704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1704 Ave neighs/atom = 0.426 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.83077202507, Press = 122.727285195168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.715 | 7.715 | 7.715 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 151.42526 151.42526 -0.15225163 -0.15225163 293.23697 293.23697 32108707 32108707 5.0406758 5.0406758 34000 151.78181 151.78181 -0.048324773 -0.048324773 293.72569 293.72569 37535351 37535351 4.334219 4.334219 Loop time of 1.71396 on 1 procs for 1000 steps with 4000 atoms Performance: 50.410 ns/day, 0.476 hours/ns, 583.446 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88052 | 0.88052 | 0.88052 | 0.0 | 51.37 Neigh | 0.17893 | 0.17893 | 0.17893 | 0.0 | 10.44 Comm | 0.032801 | 0.032801 | 0.032801 | 0.0 | 1.91 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.58396 | 0.58396 | 0.58396 | 0.0 | 34.07 Other | | 0.03771 | | | 2.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 685 ave 685 max 685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1438 ave 1438 max 1438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1438 Ave neighs/atom = 0.3595 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.838423114172, Press = 118.670260002826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.906 | 7.906 | 7.906 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 151.78181 151.78181 -0.048324773 -0.048324773 293.72569 293.72569 37535351 37535351 4.334219 4.334219 35000 153.70225 153.70225 -0.038315117 -0.038315117 297.42155 297.42155 43882172 43882172 3.7552381 3.7552381 Loop time of 1.05873 on 1 procs for 1000 steps with 4000 atoms Performance: 81.607 ns/day, 0.294 hours/ns, 944.524 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55385 | 0.55385 | 0.55385 | 0.0 | 52.31 Neigh | 0.12872 | 0.12872 | 0.12872 | 0.0 | 12.16 Comm | 0.013978 | 0.013978 | 0.013978 | 0.0 | 1.32 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.33004 | 0.33004 | 0.33004 | 0.0 | 31.17 Other | | 0.0321 | | | 3.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 642 ave 642 max 642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1232 ave 1232 max 1232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1232 Ave neighs/atom = 0.308 Neighbor list builds = 39 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.864336514301, Press = 114.86079647002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.185 | 8.185 | 8.185 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 153.70225 153.70225 -0.038315117 -0.038315117 297.42155 297.42155 43882172 43882172 3.7552381 3.7552381 36000 147.58657 147.58657 -0.077508014 -0.077508014 285.66618 285.66618 51272979 51272979 3.0822054 3.0822054 Loop time of 1.24699 on 1 procs for 1000 steps with 4000 atoms Performance: 69.287 ns/day, 0.346 hours/ns, 801.932 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64296 | 0.64296 | 0.64296 | 0.0 | 51.56 Neigh | 0.15735 | 0.15735 | 0.15735 | 0.0 | 12.62 Comm | 0.026323 | 0.026323 | 0.026323 | 0.0 | 2.11 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.38943 | 0.38943 | 0.38943 | 0.0 | 31.23 Other | | 0.03087 | | | 2.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 600 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1024 ave 1024 max 1024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1024 Ave neighs/atom = 0.256 Neighbor list builds = 40 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.854044304022, Press = 111.277244542293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.492 | 8.492 | 8.492 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 147.58657 147.58657 -0.077508014 -0.077508014 285.66618 285.66618 51272979 51272979 3.0822054 3.0822054 37000 151.57291 151.57291 -0.070785385 -0.070785385 293.365 293.365 59866690 59866690 2.7080976 2.7080976 Loop time of 0.992023 on 1 procs for 1000 steps with 4000 atoms Performance: 87.095 ns/day, 0.276 hours/ns, 1008.041 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50558 | 0.50558 | 0.50558 | 0.0 | 50.96 Neigh | 0.14148 | 0.14148 | 0.14148 | 0.0 | 14.26 Comm | 0.02622 | 0.02622 | 0.02622 | 0.0 | 2.64 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.30068 | 0.30068 | 0.30068 | 0.0 | 30.31 Other | | 0.01802 | | | 1.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 564 ave 564 max 564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 852 ave 852 max 852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852 Ave neighs/atom = 0.213 Neighbor list builds = 42 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.830543589532, Press = 107.901499537056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.012 | 9.012 | 9.012 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 151.57291 151.57291 -0.070785385 -0.070785385 293.365 293.365 59866690 59866690 2.7080976 2.7080976 38000 152.27908 152.27908 -0.035126014 -0.035126014 294.66217 294.66217 69920010 69920010 2.328191 2.328191 Loop time of 0.85809 on 1 procs for 1000 steps with 4000 atoms Performance: 100.689 ns/day, 0.238 hours/ns, 1165.379 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39566 | 0.39566 | 0.39566 | 0.0 | 46.11 Neigh | 0.14794 | 0.14794 | 0.14794 | 0.0 | 17.24 Comm | 0.013077 | 0.013077 | 0.013077 | 0.0 | 1.52 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.01 Modify | 0.28386 | 0.28386 | 0.28386 | 0.0 | 33.08 Other | | 0.0175 | | | 2.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 537 ave 537 max 537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814 ave 814 max 814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814 Ave neighs/atom = 0.2035 Neighbor list builds = 44 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.83155833581, Press = 104.717253093764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.3 | 9.3 | 9.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 152.27908 152.27908 -0.035126014 -0.035126014 294.66217 294.66217 69920010 69920010 2.328191 2.328191 39000 153.55984 153.55984 -0.049170102 -0.049170102 297.16705 297.16705 81657040 81657040 2.0097928 2.0097928 Loop time of 0.816648 on 1 procs for 1000 steps with 4000 atoms Performance: 105.798 ns/day, 0.227 hours/ns, 1224.518 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37266 | 0.37266 | 0.37266 | 0.0 | 45.63 Neigh | 0.14378 | 0.14378 | 0.14378 | 0.0 | 17.61 Comm | 0.012108 | 0.012108 | 0.012108 | 0.0 | 1.48 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27065 | 0.27065 | 0.27065 | 0.0 | 33.14 Other | | 0.01742 | | | 2.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 700 ave 700 max 700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 700 Ave neighs/atom = 0.175 Neighbor list builds = 44 Dangerous builds = 0 if "${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: 0:02:38