From 3a9590f9f4ca98870a41162f51d331b206ea3ed6 Mon Sep 17 00:00:00 2001 From: Mark Abraham Date: Sun, 25 May 2014 21:38:41 +0200 Subject: [PATCH] Use RNG correctly for v-rescale thermostat Two integers were passed in the wrong order. I suspect from the construction of the RNG that the only effect of this is to permit a rare re-use of a random number in a different RNG stream (i.e. no effect in practice). Change-Id: I1fb8eddbe7c8b029dc3686be80f3f083108fc28c --- src/gromacs/mdlib/coupling.c | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/gromacs/mdlib/coupling.c b/src/gromacs/mdlib/coupling.c index a08e2dcfad..0898371728 100644 --- a/src/gromacs/mdlib/coupling.c +++ b/src/gromacs/mdlib/coupling.c @@ -1520,7 +1520,7 @@ void vrescale_tcoupl(t_inputrec *ir, gmx_int64_t step, Ek_new = vrescale_resamplekin(Ek, Ek_ref, opts->nrdf[i], opts->tau_t[i]/dt, - ir->ld_seed, step); + step, ir->ld_seed); /* Analytically Ek_new>=0, but we check for rounding errors */ if (Ek_new <= 0) -- 2.22.0