I am currently encountering challenges in successfully conducting NPT simulations in LAMMPS for a triclinic cell persistently remain unchanged throughout the NPT simulation.my input file is:
# Units and boundary conditionsunits ljboundary s s s# Atom styleatom_style atomic# Pair potentialpair_style lj/cutpair_coeff 1 1 1.0 1.0# Initial velocityvelocity all create 1.0 87287# Time steptimestep 0.005# NVT settingsfix mynvt all nvt temp 1.0 1.0 10.0# Dump settingsdump mydmp all custom 1 dump.lammpstrj id type xs ys zs vx vy vz# Thermodynamic outputthermo_style custom step time temp etotal pressthermo 1thermo_modify format 4 %20.15gthermo_modify format 8 %20.15gthermo_modify format 9 %20.15gthermo_modify format 10 %20.15gthermo_modify format 11 %20.15g# Run the simulationrun 1000