From cdf4d34e9cc94c6155a995fa97d97be89358c96b Mon Sep 17 00:00:00 2001 From: Carlo Camilloni Date: Tue, 17 Jun 2014 15:48:31 +0100 Subject: [PATCH] Fix a Replica Exchange output problem when running NPT simulations a "b" was added at the beginning of the Repl Ex line thus breaking demux.pl Change-Id: I72781d40187d94216e844a8ea522c5d1832bba09 --- src/kernel/repl_ex.c | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/kernel/repl_ex.c b/src/kernel/repl_ex.c index 2694618987..f804674942 100644 --- a/src/kernel/repl_ex.c +++ b/src/kernel/repl_ex.c @@ -877,7 +877,7 @@ static real calc_delta(FILE *fplog, gmx_bool bPrint, struct gmx_repl_ex *re, int dpV = (beta[ap]*re->pres[ap]-beta[bp]*re->pres[bp])*(Vol[b]-Vol[a])/PRESFAC; if (bPrint) { - fprintf(fplog, " dpV = %10.3e d = %10.3e\nb", dpV, delta + dpV); + fprintf(fplog, " dpV = %10.3e d = %10.3e\n", dpV, delta + dpV); } delta += dpV; } -- 2.22.0