# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.935544818639755*${_u_distance} variable latticeconst_converted equal 4.935544818639755*1 lattice fcc ${latticeconst_converted} lattice fcc 4.93554481863976 Lattice spacing in x,y,z = 4.93554 4.93554 4.93554 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (49.3554 49.3554 49.3554) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00077486 secs variable mass_converted equal 207.2*${_u_mass} variable mass_converted equal 207.2*1 kim_interactions Pb #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Pb__MO_370271093517_004 pair_coeff * * Pb #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 207.2 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 120227.910676901 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 120227.910676901/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 120227.910676901/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 120227.910676901/(1*1*${_u_distance}) variable V0_metal equal 120227.910676901/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 120227.910676901*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 120227.910676901 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 14.1002 ghost atom cutoff = 14.1002 binsize = 7.0501, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 14.1002 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7978.5696 -7978.5696 -8140.4403 -8140.4403 313.15 313.15 120227.91 120227.91 1438.0628 1438.0628 1000 -7796.1362 -7796.1362 -7958.4387 -7958.4387 313.98531 313.98531 122463.65 122463.65 -188.20264 -188.20264 Loop time of 54.9974 on 1 procs for 1000 steps with 4000 atoms Performance: 1.571 ns/day, 15.277 hours/ns, 18.183 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.592 | 54.592 | 54.592 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12153 | 0.12153 | 0.12153 | 0.0 | 0.22 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.25558 | 0.25558 | 0.25558 | 0.0 | 0.46 Other | | 0.02835 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.52e+06 ave 1.52e+06 max 1.52e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520000 Ave neighs/atom = 380 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7796.1362 -7796.1362 -7958.4387 -7958.4387 313.98531 313.98531 122463.65 122463.65 -188.20264 -188.20264 2000 -7824.5214 -7824.5214 -7979.4516 -7979.4516 299.72301 299.72301 122244.48 122244.48 -236.86039 -236.86039 Loop time of 58.3914 on 1 procs for 1000 steps with 4000 atoms Performance: 1.480 ns/day, 16.220 hours/ns, 17.126 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.943 | 57.943 | 57.943 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12041 | 0.12041 | 0.12041 | 0.0 | 0.21 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.29895 | 0.29895 | 0.29895 | 0.0 | 0.51 Other | | 0.02868 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50358e+06 ave 1.50358e+06 max 1.50358e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1503580 Ave neighs/atom = 375.895 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7824.5214 -7824.5214 -7979.4516 -7979.4516 299.72301 299.72301 122244.48 122244.48 -236.86039 -236.86039 3000 -7808.6264 -7808.6264 -7973.3394 -7973.3394 318.64851 318.64851 122235.81 122235.81 103.76 103.76 Loop time of 60.0024 on 1 procs for 1000 steps with 4000 atoms Performance: 1.440 ns/day, 16.667 hours/ns, 16.666 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.554 | 59.554 | 59.554 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13151 | 0.13151 | 0.13151 | 0.0 | 0.22 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.26974 | 0.26974 | 0.26974 | 0.0 | 0.45 Other | | 0.0467 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50485e+06 ave 1.50485e+06 max 1.50485e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1504848 Ave neighs/atom = 376.212 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7808.6264 -7808.6264 -7973.3394 -7973.3394 318.64851 318.64851 122235.81 122235.81 103.76 103.76 4000 -7810.8253 -7810.8253 -7974.3856 -7974.3856 316.41857 316.41857 122148.71 122148.71 366.49597 366.49597 Loop time of 55.7042 on 1 procs for 1000 steps with 4000 atoms Performance: 1.551 ns/day, 15.473 hours/ns, 17.952 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.167 | 55.167 | 55.167 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16127 | 0.16127 | 0.16127 | 0.0 | 0.29 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.32547 | 0.32547 | 0.32547 | 0.0 | 0.58 Other | | 0.05016 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50486e+06 ave 1.50486e+06 max 1.50486e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1504862 Ave neighs/atom = 376.216 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7810.8253 -7810.8253 -7974.3856 -7974.3856 316.41857 316.41857 122148.71 122148.71 366.49597 366.49597 5000 -7809.3221 -7809.3221 -7974.7171 -7974.7171 319.96777 319.96777 122261.41 122261.41 -14.459569 -14.459569 Loop time of 55.9428 on 1 procs for 1000 steps with 4000 atoms Performance: 1.544 ns/day, 15.540 hours/ns, 17.875 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.541 | 55.541 | 55.541 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090247 | 0.090247 | 0.090247 | 0.0 | 0.16 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.26473 | 0.26473 | 0.26473 | 0.0 | 0.47 Other | | 0.04651 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50551e+06 ave 1.50551e+06 max 1.50551e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505508 Ave neighs/atom = 376.377 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 315.782388013896, Press = -190.423673847335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7809.3221 -7809.3221 -7974.7171 -7974.7171 319.96777 319.96777 122261.41 122261.41 -14.459569 -14.459569 6000 -7817.4878 -7817.4878 -7975.1 -7975.1 304.91138 304.91138 122233.66 122233.66 -21.751647 -21.751647 Loop time of 65.1812 on 1 procs for 1000 steps with 4000 atoms Performance: 1.326 ns/day, 18.106 hours/ns, 15.342 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.702 | 64.702 | 64.702 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1288 | 0.1288 | 0.1288 | 0.0 | 0.20 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.32166 | 0.32166 | 0.32166 | 0.0 | 0.49 Other | | 0.02856 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50485e+06 ave 1.50485e+06 max 1.50485e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1504854 Ave neighs/atom = 376.214 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.038599242762, Press = -6.79176532351667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7817.4878 -7817.4878 -7975.1 -7975.1 304.91138 304.91138 122233.66 122233.66 -21.751647 -21.751647 7000 -7814.6774 -7814.6774 -7974.8071 -7974.8071 309.7816 309.7816 122359.95 122359.95 -422.59698 -422.59698 Loop time of 68.5052 on 1 procs for 1000 steps with 4000 atoms Performance: 1.261 ns/day, 19.029 hours/ns, 14.597 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.008 | 68.008 | 68.008 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10214 | 0.10214 | 0.10214 | 0.0 | 0.15 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.36019 | 0.36019 | 0.36019 | 0.0 | 0.53 Other | | 0.03461 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50504e+06 ave 1.50504e+06 max 1.50504e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505042 Ave neighs/atom = 376.26 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.488651019507, Press = 2.42806881287082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7814.6774 -7814.6774 -7974.8071 -7974.8071 309.7816 309.7816 122359.95 122359.95 -422.59698 -422.59698 8000 -7811.9419 -7811.9419 -7976.2789 -7976.2789 317.92111 317.92111 121927 121927 1051.1517 1051.1517 Loop time of 64.6609 on 1 procs for 1000 steps with 4000 atoms Performance: 1.336 ns/day, 17.961 hours/ns, 15.465 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.136 | 64.136 | 64.136 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15791 | 0.15791 | 0.15791 | 0.0 | 0.24 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.33804 | 0.33804 | 0.33804 | 0.0 | 0.52 Other | | 0.02921 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50419e+06 ave 1.50419e+06 max 1.50419e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1504186 Ave neighs/atom = 376.046 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.235675548411, Press = -3.5187395794191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7811.9419 -7811.9419 -7976.2789 -7976.2789 317.92111 317.92111 121927 121927 1051.1517 1051.1517 9000 -7813.476 -7813.476 -7974.0716 -7974.0716 310.68293 310.68293 122377.78 122377.78 -442.23307 -442.23307 Loop time of 63.8752 on 1 procs for 1000 steps with 4000 atoms Performance: 1.353 ns/day, 17.743 hours/ns, 15.656 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.398 | 63.398 | 63.398 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11367 | 0.11367 | 0.11367 | 0.0 | 0.18 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.32157 | 0.32157 | 0.32157 | 0.0 | 0.50 Other | | 0.04165 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50651e+06 ave 1.50651e+06 max 1.50651e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1506512 Ave neighs/atom = 376.628 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.87394698443, Press = -4.62550204711154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7813.476 -7813.476 -7974.0716 -7974.0716 310.68293 310.68293 122377.78 122377.78 -442.23307 -442.23307 10000 -7810.5927 -7810.5927 -7971.8341 -7971.8341 311.93232 311.93232 122331.66 122331.66 -209.191 -209.191 Loop time of 60.2995 on 1 procs for 1000 steps with 4000 atoms Performance: 1.433 ns/day, 16.750 hours/ns, 16.584 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.816 | 59.816 | 59.816 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12952 | 0.12952 | 0.12952 | 0.0 | 0.21 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.32549 | 0.32549 | 0.32549 | 0.0 | 0.54 Other | | 0.02864 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50417e+06 ave 1.50417e+06 max 1.50417e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1504168 Ave neighs/atom = 376.042 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.879752310791, Press = -0.136887138927271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7810.5927 -7810.5927 -7971.8341 -7971.8341 311.93232 311.93232 122331.66 122331.66 -209.191 -209.191 11000 -7812.9427 -7812.9427 -7975.0246 -7975.0246 313.55843 313.55843 122184.41 122184.41 204.27538 204.27538 Loop time of 60.9804 on 1 procs for 1000 steps with 4000 atoms Performance: 1.417 ns/day, 16.939 hours/ns, 16.399 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.512 | 60.512 | 60.512 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.119 | 0.119 | 0.119 | 0.0 | 0.20 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.31527 | 0.31527 | 0.31527 | 0.0 | 0.52 Other | | 0.03421 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50427e+06 ave 1.50427e+06 max 1.50427e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1504272 Ave neighs/atom = 376.068 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.959964032968, Press = -2.21375534499106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7812.9427 -7812.9427 -7975.0246 -7975.0246 313.55843 313.55843 122184.41 122184.41 204.27538 204.27538 12000 -7811.3954 -7811.3954 -7970.9552 -7970.9552 308.67921 308.67921 122347.1 122347.1 -228.73194 -228.73194 Loop time of 57.3414 on 1 procs for 1000 steps with 4000 atoms Performance: 1.507 ns/day, 15.928 hours/ns, 17.439 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.907 | 56.907 | 56.907 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12474 | 0.12474 | 0.12474 | 0.0 | 0.22 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.28099 | 0.28099 | 0.28099 | 0.0 | 0.49 Other | | 0.02855 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50511e+06 ave 1.50511e+06 max 1.50511e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505108 Ave neighs/atom = 376.277 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.939061986513, Press = -2.00374425802612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7811.3954 -7811.3954 -7970.9552 -7970.9552 308.67921 308.67921 122347.1 122347.1 -228.73194 -228.73194 13000 -7815.4305 -7815.4305 -7977.7078 -7977.7078 313.93652 313.93652 122238.51 122238.51 -54.686125 -54.686125 Loop time of 60.6007 on 1 procs for 1000 steps with 4000 atoms Performance: 1.426 ns/day, 16.834 hours/ns, 16.501 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.123 | 60.123 | 60.123 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11651 | 0.11651 | 0.11651 | 0.0 | 0.19 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.315 | 0.315 | 0.315 | 0.0 | 0.52 Other | | 0.04573 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50408e+06 ave 1.50408e+06 max 1.50408e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1504084 Ave neighs/atom = 376.021 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.960090495327, Press = -0.370162702323395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7815.4305 -7815.4305 -7977.7078 -7977.7078 313.93652 313.93652 122238.51 122238.51 -54.686125 -54.686125 14000 -7810.0861 -7810.0861 -7974.0479 -7974.0479 317.19524 317.19524 122190.57 122190.57 208.71672 208.71672 Loop time of 58.6949 on 1 procs for 1000 steps with 4000 atoms Performance: 1.472 ns/day, 16.304 hours/ns, 17.037 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.26 | 58.26 | 58.26 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15243 | 0.15243 | 0.15243 | 0.0 | 0.26 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.2411 | 0.2411 | 0.2411 | 0.0 | 0.41 Other | | 0.04144 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50505e+06 ave 1.50505e+06 max 1.50505e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505048 Ave neighs/atom = 376.262 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.880666217513, Press = -0.692124425108646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7810.0861 -7810.0861 -7974.0479 -7974.0479 317.19524 317.19524 122190.57 122190.57 208.71672 208.71672 15000 -7806.8865 -7806.8865 -7972.6064 -7972.6064 320.59648 320.59648 122373.13 122373.13 -321.13408 -321.13408 Loop time of 54.4182 on 1 procs for 1000 steps with 4000 atoms Performance: 1.588 ns/day, 15.116 hours/ns, 18.376 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.949 | 53.949 | 53.949 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12779 | 0.12779 | 0.12779 | 0.0 | 0.23 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.31213 | 0.31213 | 0.31213 | 0.0 | 0.57 Other | | 0.02889 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50516e+06 ave 1.50516e+06 max 1.50516e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505164 Ave neighs/atom = 376.291 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.913329862181, Press = -3.15904804976864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7806.8865 -7806.8865 -7972.6064 -7972.6064 320.59648 320.59648 122373.13 122373.13 -321.13408 -321.13408 16000 -7816.639 -7816.639 -7975.9839 -7975.9839 308.26351 308.26351 122360.03 122360.03 -446.25898 -446.25898 Loop time of 59.1842 on 1 procs for 1000 steps with 4000 atoms Performance: 1.460 ns/day, 16.440 hours/ns, 16.896 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.632 | 58.632 | 58.632 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15615 | 0.15615 | 0.15615 | 0.0 | 0.26 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.35382 | 0.35382 | 0.35382 | 0.0 | 0.60 Other | | 0.04175 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50423e+06 ave 1.50423e+06 max 1.50423e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1504228 Ave neighs/atom = 376.057 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.938512328288, Press = 0.931502176803338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7816.639 -7816.639 -7975.9839 -7975.9839 308.26351 308.26351 122360.03 122360.03 -446.25898 -446.25898 17000 -7811.9651 -7811.9651 -7972.8216 -7972.8216 311.18769 311.18769 122135.42 122135.42 432.02335 432.02335 Loop time of 56.7276 on 1 procs for 1000 steps with 4000 atoms Performance: 1.523 ns/day, 15.758 hours/ns, 17.628 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.185 | 56.185 | 56.185 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1236 | 0.1236 | 0.1236 | 0.0 | 0.22 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.37651 | 0.37651 | 0.37651 | 0.0 | 0.66 Other | | 0.04198 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50424e+06 ave 1.50424e+06 max 1.50424e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1504244 Ave neighs/atom = 376.061 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.89398406343, Press = -0.0215358215388563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7811.9651 -7811.9651 -7972.8216 -7972.8216 311.18769 311.18769 122135.42 122135.42 432.02335 432.02335 18000 -7808.5699 -7808.5699 -7972.913 -7972.913 317.93302 317.93302 122331.14 122331.14 -204.28508 -204.28508 Loop time of 51.5349 on 1 procs for 1000 steps with 4000 atoms Performance: 1.677 ns/day, 14.315 hours/ns, 19.404 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.118 | 51.118 | 51.118 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11054 | 0.11054 | 0.11054 | 0.0 | 0.21 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.26965 | 0.26965 | 0.26965 | 0.0 | 0.52 Other | | 0.03668 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50545e+06 ave 1.50545e+06 max 1.50545e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505450 Ave neighs/atom = 376.363 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.991105378199, Press = -1.50459411061842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7808.5699 -7808.5699 -7972.913 -7972.913 317.93302 317.93302 122331.14 122331.14 -204.28508 -204.28508 19000 -7814.7862 -7814.7862 -7972.6501 -7972.6501 305.39841 305.39841 122325.18 122325.18 -223.18706 -223.18706 Loop time of 51.4508 on 1 procs for 1000 steps with 4000 atoms Performance: 1.679 ns/day, 14.292 hours/ns, 19.436 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.013 | 51.013 | 51.013 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10436 | 0.10436 | 0.10436 | 0.0 | 0.20 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.27856 | 0.27856 | 0.27856 | 0.0 | 0.54 Other | | 0.05509 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.50446e+06 ave 1.50446e+06 max 1.50446e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1504458 Ave neighs/atom = 376.115 Neighbor list builds = 0 Dangerous builds = 0 if "${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" 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 122252.27982957 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0