Dear Steve, all,
I use variable E equal f_1[13] to output strain energy according to the order of global value of fix nvt command, and listed as follows:
· eta[tchain] = particle thermostat displacements
· eta_dot[tchain] = particle thermostat velocities
· omega[ndof] = barostat displacements
· omega_dot[ndof] = barostat velocities
· etap[pchain] = barostat thermostat displacements
· etap_dot[pchain] = barostat thermostat velocities
· PE_eta[tchain] = potential energy of each particle thermostat displacement
· KE_eta_dot[tchain] = kinetic energy of each particle thermostat velocity
· PE_omega[ndof] = potential energy of each barostat displacement
· KE_omega_dot[ndof] = kinetic energy of each barostat velocity
· PE_etap[pchain] = potential energy of each barostat thermostat displacement
· KE_etap_dot[pchain] = kinetic energy of each barostat thermostat velocity
· PE_strain[1] = scalar strain energy
However, there is a error: variable formula fix vector is accessed out-of-range.
Best regards,
MC