md = steep calculates and reports pressure and virial
EM integrators should not calculate or report pressures (example: complex/urea in the regression test set). Presumably the same goes for the virial.
#2 Updated by Mark Abraham almost 9 years ago
- Status changed from New to Closed
Ah, having done my homework, I see you're right. Historically, GROMACS didn't write such quantities during EM, so the test set was flagging a mis-match because the reference values were missing. So there is no issue here.