Removed call to sum_dhdl when not doing free-energy calculations.
This call could take measurable time at high parallelization.
Refs #1694
Change-Id: I268ffea8ea008f20e192c7ce683ce8f6bee9e759
saved_conserved_quantity -= enerd->term[F_DISPCORR];
}
/* sum up the foreign energy and dhdl terms for vv. currently done every step so that dhdl is correct in the .edr */
- if (!bRerunMD)
+ if (ir->efep != efepNO && !bRerunMD)
{
sum_dhdl(enerd, state->lambda, ir->fepvals);
}
}
/* TODO remove the brace above, once iteration is removed */
- if (!bVV || bRerunMD)
+ if (ir->efep != efepNO && (!bVV || bRerunMD))
{
/* Sum up the foreign energy and dhdl terms for md and sd.
Currently done every step so that dhdl is correct in the .edr */