# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.878154456615448*${_u_distance} variable latticeconst_converted equal 2.878154456615448*1 lattice bcc ${latticeconst_converted} lattice bcc 2.87815445661545 Lattice spacing in x,y,z = 2.87815 2.87815 2.87815 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.7815 28.7815 28.7815) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000330925 secs variable mass_converted equal 51.9961*${_u_mass} variable mass_converted equal 51.9961*1 kim_interactions Cr #=== BEGIN kim_interactions ================================== pair_style kim EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000 pair_coeff * * Cr #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 51.9961 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23841.9783966701 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23841.9783966701/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23841.9783966701/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23841.9783966701/(1*1*${_u_distance}) variable V0_metal equal 23841.9783966701/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23841.9783966701*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23841.9783966701 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8013.7586 -8013.7586 -8094.6738 -8094.6738 313.15 313.15 23841.978 23841.978 3625.0161 3625.0161 1000 -7925.5072 -7925.5072 -8003.6686 -8003.6686 302.49259 302.49259 24506.475 24506.475 -755.54542 -755.54542 Loop time of 11.114 on 1 procs for 1000 steps with 2000 atoms Performance: 7.774 ns/day, 3.087 hours/ns, 89.977 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.941 | 10.941 | 10.941 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043658 | 0.043658 | 0.043658 | 0.0 | 0.39 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.11789 | 0.11789 | 0.11789 | 0.0 | 1.06 Other | | 0.01169 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7925.5072 -7925.5072 -8003.6686 -8003.6686 302.49259 302.49259 24506.475 24506.475 -755.54542 -755.54542 2000 -7926.9229 -7926.9229 -8008.3957 -8008.3957 315.30824 315.30824 24495.029 24495.029 -348.27122 -348.27122 Loop time of 13.5739 on 1 procs for 1000 steps with 2000 atoms Performance: 6.365 ns/day, 3.771 hours/ns, 73.671 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.285 | 13.285 | 13.285 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060997 | 0.060997 | 0.060997 | 0.0 | 0.45 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.21669 | 0.21669 | 0.21669 | 0.0 | 1.60 Other | | 0.01153 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336338 ave 336338 max 336338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336338 Ave neighs/atom = 168.169 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7926.9229 -7926.9229 -8008.3957 -8008.3957 315.30824 315.30824 24495.029 24495.029 -348.27122 -348.27122 3000 -7928.2244 -7928.2244 -8009.5291 -8009.5291 314.65772 314.65772 24512.048 24512.048 -2210.1274 -2210.1274 Loop time of 13.3915 on 1 procs for 1000 steps with 2000 atoms Performance: 6.452 ns/day, 3.720 hours/ns, 74.674 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.175 | 13.175 | 13.175 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063855 | 0.063855 | 0.063855 | 0.0 | 0.48 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14056 | 0.14056 | 0.14056 | 0.0 | 1.05 Other | | 0.01197 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336262 ave 336262 max 336262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336262 Ave neighs/atom = 168.131 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7928.2244 -7928.2244 -8009.5291 -8009.5291 314.65772 314.65772 24512.048 24512.048 -2210.1274 -2210.1274 4000 -7925.1919 -7925.1919 -8005.477 -8005.477 310.71156 310.71156 24509.487 24509.487 -1222.9494 -1222.9494 Loop time of 12.1647 on 1 procs for 1000 steps with 2000 atoms Performance: 7.103 ns/day, 3.379 hours/ns, 82.205 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.993 | 11.993 | 11.993 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047936 | 0.047936 | 0.047936 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.11156 | 0.11156 | 0.11156 | 0.0 | 0.92 Other | | 0.01169 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336226 ave 336226 max 336226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336226 Ave neighs/atom = 168.113 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7925.1919 -7925.1919 -8005.477 -8005.477 310.71156 310.71156 24509.487 24509.487 -1222.9494 -1222.9494 5000 -7929.0138 -7929.0138 -8010.9469 -8010.9469 317.08936 317.08936 24483.717 24483.717 -755.81659 -755.81659 Loop time of 13.3706 on 1 procs for 1000 steps with 2000 atoms Performance: 6.462 ns/day, 3.714 hours/ns, 74.791 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.158 | 13.158 | 13.158 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078915 | 0.078915 | 0.078915 | 0.0 | 0.59 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12254 | 0.12254 | 0.12254 | 0.0 | 0.92 Other | | 0.01099 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336292 ave 336292 max 336292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336292 Ave neighs/atom = 168.146 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.660686295043, Press = 245.100321912578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7929.0138 -7929.0138 -8010.9469 -8010.9469 317.08936 317.08936 24483.717 24483.717 -755.81659 -755.81659 6000 -7925.0328 -7925.0328 -8004.1976 -8004.1976 306.37578 306.37578 24525.622 24525.622 -2072.3401 -2072.3401 Loop time of 12.5066 on 1 procs for 1000 steps with 2000 atoms Performance: 6.908 ns/day, 3.474 hours/ns, 79.958 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.289 | 12.289 | 12.289 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055652 | 0.055652 | 0.055652 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15066 | 0.15066 | 0.15066 | 0.0 | 1.20 Other | | 0.01096 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336290 ave 336290 max 336290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336290 Ave neighs/atom = 168.145 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.952599383665, Press = 79.6487383027494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7925.0328 -7925.0328 -8004.1976 -8004.1976 306.37578 306.37578 24525.622 24525.622 -2072.3401 -2072.3401 7000 -7930.4052 -7930.4052 -8008.6525 -8008.6525 302.82505 302.82505 24513.17 24513.17 -2853.258 -2853.258 Loop time of 12.7196 on 1 procs for 1000 steps with 2000 atoms Performance: 6.793 ns/day, 3.533 hours/ns, 78.619 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.548 | 12.548 | 12.548 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047829 | 0.047829 | 0.047829 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11229 | 0.11229 | 0.11229 | 0.0 | 0.88 Other | | 0.01162 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336326 ave 336326 max 336326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336326 Ave neighs/atom = 168.163 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.619210530441, Press = 14.4096280392425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7930.4052 -7930.4052 -8008.6525 -8008.6525 302.82505 302.82505 24513.17 24513.17 -2853.258 -2853.258 8000 -7926.0793 -7926.0793 -8006.7065 -8006.7065 312.0356 312.0356 24504.886 24504.886 -250.38914 -250.38914 Loop time of 11.3775 on 1 procs for 1000 steps with 2000 atoms Performance: 7.594 ns/day, 3.160 hours/ns, 87.893 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.173 | 11.173 | 11.173 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04769 | 0.04769 | 0.04769 | 0.0 | 0.42 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13232 | 0.13232 | 0.13232 | 0.0 | 1.16 Other | | 0.02409 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336236 ave 336236 max 336236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336236 Ave neighs/atom = 168.118 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.082407001191, Press = -4.91256731945831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7926.0793 -7926.0793 -8006.7065 -8006.7065 312.0356 312.0356 24504.886 24504.886 -250.38914 -250.38914 9000 -7926.9862 -7926.9862 -8008.6609 -8008.6609 316.08934 316.08934 24472.925 24472.925 655.75902 655.75902 Loop time of 13.5282 on 1 procs for 1000 steps with 2000 atoms Performance: 6.387 ns/day, 3.758 hours/ns, 73.920 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.262 | 13.262 | 13.262 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08513 | 0.08513 | 0.08513 | 0.0 | 0.63 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1697 | 0.1697 | 0.1697 | 0.0 | 1.25 Other | | 0.01095 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336344 ave 336344 max 336344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336344 Ave neighs/atom = 168.172 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.700529460689, Press = -11.2177437737249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7926.9862 -7926.9862 -8008.6609 -8008.6609 316.08934 316.08934 24472.925 24472.925 655.75902 655.75902 10000 -7930.2321 -7930.2321 -8009.1954 -8009.1954 305.59619 305.59619 24463.555 24463.555 1774.551 1774.551 Loop time of 12.71 on 1 procs for 1000 steps with 2000 atoms Performance: 6.798 ns/day, 3.531 hours/ns, 78.678 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.456 | 12.456 | 12.456 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070063 | 0.070063 | 0.070063 | 0.0 | 0.55 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.16062 | 0.16062 | 0.16062 | 0.0 | 1.26 Other | | 0.02375 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336308 ave 336308 max 336308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336308 Ave neighs/atom = 168.154 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.75841987021, Press = 9.5841370523085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7930.2321 -7930.2321 -8009.1954 -8009.1954 305.59619 305.59619 24463.555 24463.555 1774.551 1774.551 11000 -7926.6717 -7926.6717 -8009.2674 -8009.2674 319.6537 319.6537 24504.907 24504.907 -2509.6253 -2509.6253 Loop time of 13.0096 on 1 procs for 1000 steps with 2000 atoms Performance: 6.641 ns/day, 3.614 hours/ns, 76.866 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.762 | 12.762 | 12.762 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056316 | 0.056316 | 0.056316 | 0.0 | 0.43 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.16716 | 0.16716 | 0.16716 | 0.0 | 1.28 Other | | 0.0238 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336290 ave 336290 max 336290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336290 Ave neighs/atom = 168.145 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.730843056452, Press = -6.18957263322312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7926.6717 -7926.6717 -8009.2674 -8009.2674 319.6537 319.6537 24504.907 24504.907 -2509.6253 -2509.6253 12000 -7931.4757 -7931.4757 -8010.9568 -8010.9568 307.60009 307.60009 24457.175 24457.175 1005.8763 1005.8763 Loop time of 10.7276 on 1 procs for 1000 steps with 2000 atoms Performance: 8.054 ns/day, 2.980 hours/ns, 93.217 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.529 | 10.529 | 10.529 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074595 | 0.074595 | 0.074595 | 0.0 | 0.70 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1134 | 0.1134 | 0.1134 | 0.0 | 1.06 Other | | 0.01103 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336230 ave 336230 max 336230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336230 Ave neighs/atom = 168.115 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.781221380235, Press = 4.75849858813499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7931.4757 -7931.4757 -8010.9568 -8010.9568 307.60009 307.60009 24457.175 24457.175 1005.8763 1005.8763 13000 -7924.5289 -7924.5289 -8006.1811 -8006.1811 316.00275 316.00275 24493.853 24493.853 807.1175 807.1175 Loop time of 10.3138 on 1 procs for 1000 steps with 2000 atoms Performance: 8.377 ns/day, 2.865 hours/ns, 96.958 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.109 | 10.109 | 10.109 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049974 | 0.049974 | 0.049974 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1436 | 0.1436 | 0.1436 | 0.0 | 1.39 Other | | 0.011 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336306 ave 336306 max 336306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336306 Ave neighs/atom = 168.153 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.587675453616, Press = -3.90245161308194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7924.5289 -7924.5289 -8006.1811 -8006.1811 316.00275 316.00275 24493.853 24493.853 807.1175 807.1175 14000 -7926.6266 -7926.6266 -8007.9244 -8007.9244 314.63112 314.63112 24460.116 24460.116 2457.1637 2457.1637 Loop time of 11.1481 on 1 procs for 1000 steps with 2000 atoms Performance: 7.750 ns/day, 3.097 hours/ns, 89.701 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.978 | 10.978 | 10.978 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033659 | 0.033659 | 0.033659 | 0.0 | 0.30 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.11244 | 0.11244 | 0.11244 | 0.0 | 1.01 Other | | 0.02387 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336326 ave 336326 max 336326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336326 Ave neighs/atom = 168.163 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.851846604119, Press = 1.35146017585282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7926.6266 -7926.6266 -8007.9244 -8007.9244 314.63112 314.63112 24460.116 24460.116 2457.1637 2457.1637 15000 -7926.1583 -7926.1583 -8007.3644 -8007.3644 314.27593 314.27593 24480.053 24480.053 1347.244 1347.244 Loop time of 11.2657 on 1 procs for 1000 steps with 2000 atoms Performance: 7.669 ns/day, 3.129 hours/ns, 88.765 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.082 | 11.082 | 11.082 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059845 | 0.059845 | 0.059845 | 0.0 | 0.53 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11312 | 0.11312 | 0.11312 | 0.0 | 1.00 Other | | 0.01114 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336294 ave 336294 max 336294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336294 Ave neighs/atom = 168.147 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.313504855886, Press = 3.00414654647087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7926.1583 -7926.1583 -8007.3644 -8007.3644 314.27593 314.27593 24480.053 24480.053 1347.244 1347.244 16000 -7924.3013 -7924.3013 -8005.8775 -8005.8775 315.70827 315.70827 24542.061 24542.061 -3726.3843 -3726.3843 Loop time of 12.7207 on 1 procs for 1000 steps with 2000 atoms Performance: 6.792 ns/day, 3.534 hours/ns, 78.612 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.482 | 12.482 | 12.482 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060653 | 0.060653 | 0.060653 | 0.0 | 0.48 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16646 | 0.16646 | 0.16646 | 0.0 | 1.31 Other | | 0.01117 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336328 ave 336328 max 336328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336328 Ave neighs/atom = 168.164 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.481032321495, Press = 0.78822092867125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7924.3013 -7924.3013 -8005.8775 -8005.8775 315.70827 315.70827 24542.061 24542.061 -3726.3843 -3726.3843 17000 -7928.2137 -7928.2137 -8009.2421 -8009.2421 313.58833 313.58833 24480.965 24480.965 524.20132 524.20132 Loop time of 13.5729 on 1 procs for 1000 steps with 2000 atoms Performance: 6.366 ns/day, 3.770 hours/ns, 73.676 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.3 | 13.3 | 13.3 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063496 | 0.063496 | 0.063496 | 0.0 | 0.47 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.19844 | 0.19844 | 0.19844 | 0.0 | 1.46 Other | | 0.01122 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336252 ave 336252 max 336252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336252 Ave neighs/atom = 168.126 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.606453239137, Press = 3.72052952423756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7928.2137 -7928.2137 -8009.2421 -8009.2421 313.58833 313.58833 24480.965 24480.965 524.20132 524.20132 18000 -7929.7915 -7929.7915 -8009.934 -8009.934 310.15986 310.15986 24466.837 24466.837 1698.0772 1698.0772 Loop time of 14.5733 on 1 procs for 1000 steps with 2000 atoms Performance: 5.929 ns/day, 4.048 hours/ns, 68.618 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.313 | 14.313 | 14.313 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059688 | 0.059688 | 0.059688 | 0.0 | 0.41 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19008 | 0.19008 | 0.19008 | 0.0 | 1.30 Other | | 0.01091 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336264 ave 336264 max 336264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336264 Ave neighs/atom = 168.132 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.623012878914, Press = 3.79082857448464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7929.7915 -7929.7915 -8009.934 -8009.934 310.15986 310.15986 24466.837 24466.837 1698.0772 1698.0772 19000 -7926.1656 -7926.1656 -8006.9469 -8006.9469 312.63204 312.63204 24475.685 24475.685 1094.8306 1094.8306 Loop time of 13.3024 on 1 procs for 1000 steps with 2000 atoms Performance: 6.495 ns/day, 3.695 hours/ns, 75.174 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.079 | 13.079 | 13.079 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073129 | 0.073129 | 0.073129 | 0.0 | 0.55 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12632 | 0.12632 | 0.12632 | 0.0 | 0.95 Other | | 0.02404 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336286 ave 336286 max 336286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336286 Ave neighs/atom = 168.143 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.744112228333, Press = -2.77145233450222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7926.1656 -7926.1656 -8006.9469 -8006.9469 312.63204 312.63204 24475.685 24475.685 1094.8306 1094.8306 20000 -7926.8693 -7926.8693 -8008.0407 -8008.0407 314.14179 314.14179 24504.03 24504.03 -1092.4337 -1092.4337 Loop time of 11.2135 on 1 procs for 1000 steps with 2000 atoms Performance: 7.705 ns/day, 3.115 hours/ns, 89.178 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.017 | 11.017 | 11.017 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064234 | 0.064234 | 0.064234 | 0.0 | 0.57 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12099 | 0.12099 | 0.12099 | 0.0 | 1.08 Other | | 0.01105 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336314 ave 336314 max 336314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336314 Ave neighs/atom = 168.157 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.864899131206, Press = 0.357298055840918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7926.8693 -7926.8693 -8008.0407 -8008.0407 314.14179 314.14179 24504.03 24504.03 -1092.4337 -1092.4337 21000 -7926.1292 -7926.1292 -8008.0366 -8008.0366 316.9901 316.9901 24515.019 24515.019 -1549.2127 -1549.2127 Loop time of 11.5979 on 1 procs for 1000 steps with 2000 atoms Performance: 7.450 ns/day, 3.222 hours/ns, 86.222 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.36 | 11.36 | 11.36 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064154 | 0.064154 | 0.064154 | 0.0 | 0.55 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15884 | 0.15884 | 0.15884 | 0.0 | 1.37 Other | | 0.01501 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336298 ave 336298 max 336298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336298 Ave neighs/atom = 168.149 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.930508174612, Press = -1.78119704460943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7926.1292 -7926.1292 -8008.0366 -8008.0366 316.9901 316.9901 24515.019 24515.019 -1549.2127 -1549.2127 22000 -7930.8612 -7930.8612 -8009.9891 -8009.9891 306.23337 306.23337 24499.058 24499.058 -1535.2238 -1535.2238 Loop time of 11.9839 on 1 procs for 1000 steps with 2000 atoms Performance: 7.210 ns/day, 3.329 hours/ns, 83.445 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.753 | 11.753 | 11.753 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061262 | 0.061262 | 0.061262 | 0.0 | 0.51 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15878 | 0.15878 | 0.15878 | 0.0 | 1.32 Other | | 0.01101 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336290 ave 336290 max 336290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336290 Ave neighs/atom = 168.145 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.824553397433, Press = 0.195895837100644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7930.8612 -7930.8612 -8009.9891 -8009.9891 306.23337 306.23337 24499.058 24499.058 -1535.2238 -1535.2238 23000 -7926.5887 -7926.5887 -8006.3996 -8006.3996 308.87632 308.87632 24456.862 24456.862 2888.8258 2888.8258 Loop time of 11.793 on 1 procs for 1000 steps with 2000 atoms Performance: 7.326 ns/day, 3.276 hours/ns, 84.796 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.544 | 11.544 | 11.544 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064169 | 0.064169 | 0.064169 | 0.0 | 0.54 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16914 | 0.16914 | 0.16914 | 0.0 | 1.43 Other | | 0.01552 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336268 ave 336268 max 336268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336268 Ave neighs/atom = 168.134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.792536862616, Press = 1.33543618143396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7926.5887 -7926.5887 -8006.3996 -8006.3996 308.87632 308.87632 24456.862 24456.862 2888.8258 2888.8258 24000 -7923.3292 -7923.3292 -8004.712 -8004.712 314.96007 314.96007 24487.722 24487.722 2134.7119 2134.7119 Loop time of 11.355 on 1 procs for 1000 steps with 2000 atoms Performance: 7.609 ns/day, 3.154 hours/ns, 88.067 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.168 | 11.168 | 11.168 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033958 | 0.033958 | 0.033958 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14199 | 0.14199 | 0.14199 | 0.0 | 1.25 Other | | 0.01104 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336372 ave 336372 max 336372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336372 Ave neighs/atom = 168.186 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.832496913032, Press = 2.33254956055079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7923.3292 -7923.3292 -8004.712 -8004.712 314.96007 314.96007 24487.722 24487.722 2134.7119 2134.7119 25000 -7927.0494 -7927.0494 -8007.894 -8007.894 312.87703 312.87703 24465.089 24465.089 2173.1012 2173.1012 Loop time of 11.8341 on 1 procs for 1000 steps with 2000 atoms Performance: 7.301 ns/day, 3.287 hours/ns, 84.501 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.664 | 11.664 | 11.664 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034255 | 0.034255 | 0.034255 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11343 | 0.11343 | 0.11343 | 0.0 | 0.96 Other | | 0.02193 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336322 ave 336322 max 336322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336322 Ave neighs/atom = 168.161 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.008524565232, Press = 0.425559200718642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7927.0494 -7927.0494 -8007.894 -8007.894 312.87703 312.87703 24465.089 24465.089 2173.1012 2173.1012 26000 -7922.1899 -7922.1899 -8004.5023 -8004.5023 318.55751 318.55751 24513.236 24513.236 -578.29595 -578.29595 Loop time of 12.2594 on 1 procs for 1000 steps with 2000 atoms Performance: 7.048 ns/day, 3.405 hours/ns, 81.570 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.034 | 12.034 | 12.034 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059993 | 0.059993 | 0.059993 | 0.0 | 0.49 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.15415 | 0.15415 | 0.15415 | 0.0 | 1.26 Other | | 0.01084 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336344 ave 336344 max 336344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336344 Ave neighs/atom = 168.172 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.064971870547, Press = 3.93559674007814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7922.1899 -7922.1899 -8004.5023 -8004.5023 318.55751 318.55751 24513.236 24513.236 -578.29595 -578.29595 27000 -7928.9144 -7928.9144 -8008.8655 -8008.8655 309.4192 309.4192 24506.177 24506.177 -880.73676 -880.73676 Loop time of 11.4233 on 1 procs for 1000 steps with 2000 atoms Performance: 7.564 ns/day, 3.173 hours/ns, 87.541 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.2 | 11.2 | 11.2 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047056 | 0.047056 | 0.047056 | 0.0 | 0.41 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.15192 | 0.15192 | 0.15192 | 0.0 | 1.33 Other | | 0.02386 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336310 ave 336310 max 336310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336310 Ave neighs/atom = 168.155 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.147637900436, Press = -1.35221245700375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7928.9144 -7928.9144 -8008.8655 -8008.8655 309.4192 309.4192 24506.177 24506.177 -880.73676 -880.73676 28000 -7928.3192 -7928.3192 -8009.7023 -8009.7023 314.9611 314.9611 24477.166 24477.166 957.31822 957.31822 Loop time of 10.8097 on 1 procs for 1000 steps with 2000 atoms Performance: 7.993 ns/day, 3.003 hours/ns, 92.510 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.586 | 10.586 | 10.586 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08602 | 0.08602 | 0.08602 | 0.0 | 0.80 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11385 | 0.11385 | 0.11385 | 0.0 | 1.05 Other | | 0.02413 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336310 ave 336310 max 336310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336310 Ave neighs/atom = 168.155 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.098848618997, Press = 3.12444909078518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7928.3192 -7928.3192 -8009.7023 -8009.7023 314.9611 314.9611 24477.166 24477.166 957.31822 957.31822 29000 -7929.9787 -7929.9787 -8008.812 -8008.812 305.09319 305.09319 24483.79 24483.79 -55.401988 -55.401988 Loop time of 10.5909 on 1 procs for 1000 steps with 2000 atoms Performance: 8.158 ns/day, 2.942 hours/ns, 94.421 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.392 | 10.392 | 10.392 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046954 | 0.046954 | 0.046954 | 0.0 | 0.44 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.1409 | 0.1409 | 0.1409 | 0.0 | 1.33 Other | | 0.01115 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336326 ave 336326 max 336326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336326 Ave neighs/atom = 168.163 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.026623082799, Press = -1.52599425724432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7929.9787 -7929.9787 -8008.812 -8008.812 305.09319 305.09319 24483.79 24483.79 -55.401988 -55.401988 30000 -7927.1905 -7927.1905 -8008.845 -8008.845 316.01138 316.01138 24460.53 24460.53 1981.4496 1981.4496 Loop time of 11.0305 on 1 procs for 1000 steps with 2000 atoms Performance: 7.833 ns/day, 3.064 hours/ns, 90.658 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.828 | 10.828 | 10.828 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049506 | 0.049506 | 0.049506 | 0.0 | 0.45 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12492 | 0.12492 | 0.12492 | 0.0 | 1.13 Other | | 0.02767 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336316 ave 336316 max 336316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336316 Ave neighs/atom = 168.158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.056764508415, Press = -0.605186712670425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7927.1905 -7927.1905 -8008.845 -8008.845 316.01138 316.01138 24460.53 24460.53 1981.4496 1981.4496 31000 -7928.2362 -7928.2362 -8008.0692 -8008.0692 308.96198 308.96198 24476.609 24476.609 1432.3693 1432.3693 Loop time of 12.4127 on 1 procs for 1000 steps with 2000 atoms Performance: 6.961 ns/day, 3.448 hours/ns, 80.563 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.226 | 12.226 | 12.226 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033844 | 0.033844 | 0.033844 | 0.0 | 0.27 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.1283 | 0.1283 | 0.1283 | 0.0 | 1.03 Other | | 0.02401 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336302 ave 336302 max 336302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336302 Ave neighs/atom = 168.151 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 24493.3134867719 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0