From bba8adcdca735fb43bd45d0992a859429a33525a Mon Sep 17 00:00:00 2001 From: Berk Hess Date: Wed, 4 Mar 2015 22:46:00 +0100 Subject: [PATCH] Reenabled SIMD kernels without cut-offs In 4.6 there was a bug that caused incorrect results with group scheme SIMD kernels with systems without cut-offs. This seems to have been resolved already in 5.0. Refs #1249. Change-Id: I86c2b2ae097769472c1748e6e03a673a58a938eb --- src/gromacs/mdlib/forcerec.cpp | 13 ++++--------- 1 file changed, 4 insertions(+), 9 deletions(-) diff --git a/src/gromacs/mdlib/forcerec.cpp b/src/gromacs/mdlib/forcerec.cpp index 7cde5b73b2..1333573e30 100644 --- a/src/gromacs/mdlib/forcerec.cpp +++ b/src/gromacs/mdlib/forcerec.cpp @@ -2480,23 +2480,18 @@ void init_forcerec(FILE *fp, fr->AllvsAll_work = NULL; fr->AllvsAll_workgb = NULL; - /* All-vs-all kernels have not been implemented in 4.6, and - * the SIMD group kernels are also buggy in this case. Non-SIMD - * group kernels are OK. See Redmine #1249. */ + /* All-vs-all kernels have not been implemented in 4.6 and later. + * See Redmine #1249. */ if (fr->bAllvsAll) { fr->bAllvsAll = FALSE; - fr->use_simd_kernels = FALSE; if (fp != NULL) { fprintf(fp, "\nYour simulation settings would have triggered the efficient all-vs-all\n" "kernels in GROMACS 4.5, but these have not been implemented in GROMACS\n" - "4.6. Also, we can't use the accelerated SIMD kernels here because\n" - "of an unfixed bug. The reference C kernels are correct, though, so\n" - "we are proceeding by disabling all CPU architecture-specific\n" - "(e.g. SSE2/SSE4/AVX) routines. If performance is important, please\n" - "use GROMACS 4.5.7 or try cutoff-scheme = Verlet.\n\n"); + "4.6 and 5.x. If performance is important, please use GROMACS 4.5.7\n" + "or try cutoff-scheme = Verlet.\n\n"); } } -- 2.22.0