# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.863657340407371*${_u_distance} variable latticeconst_converted equal 2.863657340407371*1 lattice bcc ${latticeconst_converted} lattice bcc 2.86365734040737 Lattice spacing in x,y,z = 2.8636573 2.8636573 2.8636573 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.636573 28.636573 28.636573) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_LeeJang_2007_FeH__MO_095610951957_000 pair_coeff * * Fe #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23483.5175609808 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.5175609808/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.5175609808/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.5175609808/(1*1*${_u_distance}) variable V0_metal equal 23483.5175609808/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23483.5175609808*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23483.5175609808 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8514.5883 -8514.5883 -8580 -8580 253.15 253.15 23483.518 23483.518 2975.1534 2975.1534 1000 -8446.7106 -8446.7106 -8510.1203 -8510.1203 245.40215 245.40215 23735.372 23735.372 -2930.8563 -2930.8563 Loop time of 24.6395 on 1 procs for 1000 steps with 2000 atoms Performance: 3.507 ns/day, 6.844 hours/ns, 40.585 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.474 | 24.474 | 24.474 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049473 | 0.049473 | 0.049473 | 0.0 | 0.20 Output | 5.38e-05 | 5.38e-05 | 5.38e-05 | 0.0 | 0.00 Modify | 0.10523 | 0.10523 | 0.10523 | 0.0 | 0.43 Other | | 0.01048 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8446.7106 -8446.7106 -8510.1203 -8510.1203 245.40215 245.40215 23735.372 23735.372 -2930.8563 -2930.8563 2000 -8446.7896 -8446.7896 -8510.1056 -8510.1056 245.03927 245.03927 23657.554 23657.554 2572.0356 2572.0356 Loop time of 27.1882 on 1 procs for 1000 steps with 2000 atoms Performance: 3.178 ns/day, 7.552 hours/ns, 36.781 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.07 | 27.07 | 27.07 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019566 | 0.019566 | 0.019566 | 0.0 | 0.07 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.088422 | 0.088422 | 0.088422 | 0.0 | 0.33 Other | | 0.01046 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948.00 ave 2948 max 2948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116622.0 ave 116622 max 116622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116622 Ave neighs/atom = 58.311000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8446.7896 -8446.7896 -8510.1056 -8510.1056 245.03927 245.03927 23657.554 23657.554 2572.0356 2572.0356 3000 -8447.9809 -8447.9809 -8514.3515 -8514.3515 256.86124 256.86124 23693.406 23693.406 -462.09793 -462.09793 Loop time of 28.9747 on 1 procs for 1000 steps with 2000 atoms Performance: 2.982 ns/day, 8.049 hours/ns, 34.513 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.826 | 28.826 | 28.826 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019618 | 0.019618 | 0.019618 | 0.0 | 0.07 Output | 4.69e-05 | 4.69e-05 | 4.69e-05 | 0.0 | 0.00 Modify | 0.11834 | 0.11834 | 0.11834 | 0.0 | 0.41 Other | | 0.0105 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2950.00 ave 2950 max 2950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116734.0 ave 116734 max 116734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116734 Ave neighs/atom = 58.367000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8447.9809 -8447.9809 -8514.3515 -8514.3515 256.86124 256.86124 23693.406 23693.406 -462.09793 -462.09793 4000 -8445.5314 -8445.5314 -8510.0674 -8510.0674 249.76111 249.76111 23693.474 23693.474 61.544054 61.544054 Loop time of 26.2988 on 1 procs for 1000 steps with 2000 atoms Performance: 3.285 ns/day, 7.305 hours/ns, 38.025 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.143 | 26.143 | 26.143 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019604 | 0.019604 | 0.019604 | 0.0 | 0.07 Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00 Modify | 0.12582 | 0.12582 | 0.12582 | 0.0 | 0.48 Other | | 0.01063 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2952.00 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116572.0 ave 116572 max 116572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116572 Ave neighs/atom = 58.286000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8445.5314 -8445.5314 -8510.0674 -8510.0674 249.76111 249.76111 23693.474 23693.474 61.544054 61.544054 5000 -8448.3539 -8448.3539 -8516.0299 -8516.0299 261.91298 261.91298 23686.712 23686.712 -141.93297 -141.93297 Loop time of 27.4283 on 1 procs for 1000 steps with 2000 atoms Performance: 3.150 ns/day, 7.619 hours/ns, 36.459 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.273 | 27.273 | 27.273 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019468 | 0.019468 | 0.019468 | 0.0 | 0.07 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.10503 | 0.10503 | 0.10503 | 0.0 | 0.38 Other | | 0.03054 | | | 0.11 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2953.00 ave 2953 max 2953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116590.0 ave 116590 max 116590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116590 Ave neighs/atom = 58.295000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 251.065374030078, Press = -205.797915410791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8448.3539 -8448.3539 -8516.0299 -8516.0299 261.91298 261.91298 23686.712 23686.712 -141.93297 -141.93297 6000 -8446.6151 -8446.6151 -8509.6608 -8509.6608 243.9932 243.9932 23691.575 23691.575 336.33799 336.33799 Loop time of 27.2913 on 1 procs for 1000 steps with 2000 atoms Performance: 3.166 ns/day, 7.581 hours/ns, 36.642 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.134 | 27.134 | 27.134 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020628 | 0.020628 | 0.020628 | 0.0 | 0.08 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.12572 | 0.12572 | 0.12572 | 0.0 | 0.46 Other | | 0.01094 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2952.00 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116536.0 ave 116536 max 116536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116536 Ave neighs/atom = 58.268000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 251.965465448843, Press = 26.982230111488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8446.6151 -8446.6151 -8509.6608 -8509.6608 243.9932 243.9932 23691.575 23691.575 336.33799 336.33799 7000 -8449.9844 -8449.9844 -8515.7644 -8515.7644 254.57539 254.57539 23652.143 23652.143 2289.8379 2289.8379 Loop time of 25.9041 on 1 procs for 1000 steps with 2000 atoms Performance: 3.335 ns/day, 7.196 hours/ns, 38.604 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.771 | 25.771 | 25.771 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033362 | 0.033362 | 0.033362 | 0.0 | 0.13 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.089395 | 0.089395 | 0.089395 | 0.0 | 0.35 Other | | 0.01064 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944.00 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116676.0 ave 116676 max 116676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116676 Ave neighs/atom = 58.338000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 251.551238019238, Press = -34.5738408971669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8449.9844 -8449.9844 -8515.7644 -8515.7644 254.57539 254.57539 23652.143 23652.143 2289.8379 2289.8379 8000 -8446.6212 -8446.6212 -8510.8827 -8510.8827 248.69857 248.69857 23739.796 23739.796 -3215.0429 -3215.0429 Loop time of 24.8258 on 1 procs for 1000 steps with 2000 atoms Performance: 3.480 ns/day, 6.896 hours/ns, 40.281 timesteps/s 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.686 | 24.686 | 24.686 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019394 | 0.019394 | 0.019394 | 0.0 | 0.08 Output | 2.69e-05 | 2.69e-05 | 2.69e-05 | 0.0 | 0.00 Modify | 0.11007 | 0.11007 | 0.11007 | 0.0 | 0.44 Other | | 0.01049 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2953.00 ave 2953 max 2953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116542.0 ave 116542 max 116542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116542 Ave neighs/atom = 58.271000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 251.601728994115, Press = 0.596042913054068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8446.6212 -8446.6212 -8510.8827 -8510.8827 248.69857 248.69857 23739.796 23739.796 -3215.0429 -3215.0429 9000 -8447.4355 -8447.4355 -8511.4557 -8511.4557 247.7646 247.7646 23655.784 23655.784 2588.1833 2588.1833 Loop time of 25.7222 on 1 procs for 1000 steps with 2000 atoms Performance: 3.359 ns/day, 7.145 hours/ns, 38.877 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.6 | 25.6 | 25.6 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022242 | 0.022242 | 0.022242 | 0.0 | 0.09 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.089777 | 0.089777 | 0.089777 | 0.0 | 0.35 Other | | 0.01052 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2961.00 ave 2961 max 2961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116512.0 ave 116512 max 116512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116512 Ave neighs/atom = 58.256000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 251.479868965704, Press = 4.92666972102141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8447.4355 -8447.4355 -8511.4557 -8511.4557 247.7646 247.7646 23655.784 23655.784 2588.1833 2588.1833 10000 -8448.4826 -8448.4826 -8513.1318 -8513.1318 250.19927 250.19927 23705.664 23705.664 -1222.5738 -1222.5738 Loop time of 26.8961 on 1 procs for 1000 steps with 2000 atoms Performance: 3.212 ns/day, 7.471 hours/ns, 37.180 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.775 | 26.775 | 26.775 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019521 | 0.019521 | 0.019521 | 0.0 | 0.07 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.090376 | 0.090376 | 0.090376 | 0.0 | 0.34 Other | | 0.01064 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948.00 ave 2948 max 2948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116620.0 ave 116620 max 116620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116620 Ave neighs/atom = 58.310000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 251.821112315731, Press = -9.32857239653752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8448.4826 -8448.4826 -8513.1318 -8513.1318 250.19927 250.19927 23705.664 23705.664 -1222.5738 -1222.5738 11000 -8445.3603 -8445.3603 -8512.5938 -8512.5938 260.20057 260.20057 23689.792 23689.792 98.945002 98.945002 Loop time of 28.4275 on 1 procs for 1000 steps with 2000 atoms Performance: 3.039 ns/day, 7.897 hours/ns, 35.177 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.245 | 28.245 | 28.245 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020352 | 0.020352 | 0.020352 | 0.0 | 0.07 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.13176 | 0.13176 | 0.13176 | 0.0 | 0.46 Other | | 0.03064 | | | 0.11 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2952.00 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116530.0 ave 116530 max 116530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116530 Ave neighs/atom = 58.265000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.405729785452, Press = 7.51235473962149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8445.3603 -8445.3603 -8512.5938 -8512.5938 260.20057 260.20057 23689.792 23689.792 98.945002 98.945002 12000 -8449.0834 -8449.0834 -8514.3185 -8514.3185 252.46642 252.46642 23671.92 23671.92 993.67356 993.67356 Loop time of 24.0991 on 1 procs for 1000 steps with 2000 atoms Performance: 3.585 ns/day, 6.694 hours/ns, 41.495 timesteps/s 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.978 | 23.978 | 23.978 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020827 | 0.020827 | 0.020827 | 0.0 | 0.09 Output | 2.55e-05 | 2.55e-05 | 2.55e-05 | 0.0 | 0.00 Modify | 0.089953 | 0.089953 | 0.089953 | 0.0 | 0.37 Other | | 0.01079 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2950.00 ave 2950 max 2950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116578.0 ave 116578 max 116578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116578 Ave neighs/atom = 58.289000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.518664707431, Press = -7.93815133967848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8449.0834 -8449.0834 -8514.3185 -8514.3185 252.46642 252.46642 23671.92 23671.92 993.67356 993.67356 13000 -8445.6636 -8445.6636 -8510.4904 -8510.4904 250.88643 250.88643 23705.798 23705.798 -798.19823 -798.19823 Loop time of 24.4232 on 1 procs for 1000 steps with 2000 atoms Performance: 3.538 ns/day, 6.784 hours/ns, 40.945 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.302 | 24.302 | 24.302 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021977 | 0.021977 | 0.021977 | 0.0 | 0.09 Output | 3.32e-05 | 3.32e-05 | 3.32e-05 | 0.0 | 0.00 Modify | 0.089126 | 0.089126 | 0.089126 | 0.0 | 0.36 Other | | 0.01041 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2954.00 ave 2954 max 2954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116568.0 ave 116568 max 116568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116568 Ave neighs/atom = 58.284000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.455217828959, Press = 0.897256906304892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8445.6636 -8445.6636 -8510.4904 -8510.4904 250.88643 250.88643 23705.798 23705.798 -798.19823 -798.19823 14000 -8446.8417 -8446.8417 -8512.1341 -8512.1341 252.68846 252.68846 23686.188 23686.188 272.71196 272.71196 Loop time of 24.3847 on 1 procs for 1000 steps with 2000 atoms Performance: 3.543 ns/day, 6.774 hours/ns, 41.009 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.234 | 24.234 | 24.234 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019486 | 0.019486 | 0.019486 | 0.0 | 0.08 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.12003 | 0.12003 | 0.12003 | 0.0 | 0.49 Other | | 0.01064 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2954.00 ave 2954 max 2954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116622.0 ave 116622 max 116622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116622 Ave neighs/atom = 58.311000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.576096335476, Press = -0.327309557470921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8446.8417 -8446.8417 -8512.1341 -8512.1341 252.68846 252.68846 23686.188 23686.188 272.71196 272.71196 15000 -8450.9615 -8450.9615 -8515.2608 -8515.2608 248.84501 248.84501 23684.817 23684.817 -188.82811 -188.82811 Loop time of 23.326 on 1 procs for 1000 steps with 2000 atoms Performance: 3.704 ns/day, 6.479 hours/ns, 42.871 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.207 | 23.207 | 23.207 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0194 | 0.0194 | 0.0194 | 0.0 | 0.08 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.089401 | 0.089401 | 0.089401 | 0.0 | 0.38 Other | | 0.01064 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2949.00 ave 2949 max 2949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116590.0 ave 116590 max 116590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116590 Ave neighs/atom = 58.295000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.467822067323, Press = -2.79817295395062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8450.9615 -8450.9615 -8515.2608 -8515.2608 248.84501 248.84501 23684.817 23684.817 -188.82811 -188.82811 16000 -8447.2719 -8447.2719 -8512.7939 -8512.7939 253.57679 253.57679 23692.882 23692.882 -201.88811 -201.88811 Loop time of 25.0741 on 1 procs for 1000 steps with 2000 atoms Performance: 3.446 ns/day, 6.965 hours/ns, 39.882 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.951 | 24.951 | 24.951 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019765 | 0.019765 | 0.019765 | 0.0 | 0.08 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.093016 | 0.093016 | 0.093016 | 0.0 | 0.37 Other | | 0.01068 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944.00 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116514.0 ave 116514 max 116514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116514 Ave neighs/atom = 58.257000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.49617075018, Press = 1.51682945077132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8447.2719 -8447.2719 -8512.7939 -8512.7939 253.57679 253.57679 23692.882 23692.882 -201.88811 -201.88811 17000 -8444.0144 -8444.0144 -8510.0857 -8510.0857 255.7027 255.7027 23661.818 23661.818 2495.9787 2495.9787 Loop time of 24.2106 on 1 procs for 1000 steps with 2000 atoms Performance: 3.569 ns/day, 6.725 hours/ns, 41.304 timesteps/s 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.091 | 24.091 | 24.091 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019574 | 0.019574 | 0.019574 | 0.0 | 0.08 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.089839 | 0.089839 | 0.089839 | 0.0 | 0.37 Other | | 0.01061 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948.00 ave 2948 max 2948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116604.0 ave 116604 max 116604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116604 Ave neighs/atom = 58.302000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.611861798205, Press = -4.36997146523691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8444.0144 -8444.0144 -8510.0857 -8510.0857 255.7027 255.7027 23661.818 23661.818 2495.9787 2495.9787 18000 -8447.3851 -8447.3851 -8512.1506 -8512.1506 250.64933 250.64933 23730.433 23730.433 -2784.6885 -2784.6885 Loop time of 23.9227 on 1 procs for 1000 steps with 2000 atoms Performance: 3.612 ns/day, 6.645 hours/ns, 41.801 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.77 | 23.77 | 23.77 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019649 | 0.019649 | 0.019649 | 0.0 | 0.08 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.12233 | 0.12233 | 0.12233 | 0.0 | 0.51 Other | | 0.01051 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2958.00 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116654.0 ave 116654 max 116654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116654 Ave neighs/atom = 58.327000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.703870625364, Press = 0.172826231426788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8447.3851 -8447.3851 -8512.1506 -8512.1506 250.64933 250.64933 23730.433 23730.433 -2784.6885 -2784.6885 19000 -8444.9517 -8444.9517 -8510.2681 -8510.2681 252.78147 252.78147 23665.251 23665.251 2147.6144 2147.6144 Loop time of 23.2277 on 1 procs for 1000 steps with 2000 atoms Performance: 3.720 ns/day, 6.452 hours/ns, 43.052 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.104 | 23.104 | 23.104 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019629 | 0.019629 | 0.019629 | 0.0 | 0.08 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.093652 | 0.093652 | 0.093652 | 0.0 | 0.40 Other | | 0.01049 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957.00 ave 2957 max 2957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116576.0 ave 116576 max 116576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116576 Ave neighs/atom = 58.288000 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 23690.4881224826 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0