Disabled adjustment of ewald_rtol for OpenMM.

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 7132beab355fc7624cd110a9f1998bea8d373f50..5d1e8888dd779808fb94704d7d426cdf45a6e0d3 100644 (file)
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -345,7 +345,7 @@ gmx_test_inline_asm_msvc_x86(GMX_X86_MSVC_INLINE_ASM)
 # turn on SSE if supported with reasonable defaults.
 if (${GMX_ACCELERATION} STREQUAL "auto")
     if (GMX_X86_GCC_INLINE_ASM)
-        set(GMX_ACCELERATION "SSE" CACHE STRING "Accelerated kernels. Pick one of: SSE, BlueGene, Power6, ia64, altivec" FORCE)
+        set(GMX_ACCELERATION "SSE" CACHE STRING "Accelerated kernels. Pick one of: none, SSE, BlueGene, Power6, ia64, altivec" FORCE)
         if (GMX_64_BIT)
             set(GMX_X86_64_ASM ON CACHE BOOL 
                 "Add SSE assembly files for x86_64" FORCE)

diff --git a/src/kernel/openmm_wrapper.cpp b/src/kernel/openmm_wrapper.cpp
index 23f5ff12fa40e0a69d7aac662df7371084b0792e..4251c94a144c660997bbd283f5fecde4ee26736f 100644 (file)
--- a/src/kernel/openmm_wrapper.cpp
+++ b/src/kernel/openmm_wrapper.cpp
@@ -986,7 +986,6 @@ void* openmm_init(FILE *fplog, const char *platformOptStr,
          *  
          *  If the default ewald_rtol=1e-5 is used we silently adjust the value,
          * otherwise a warning is issued about the action taken. 
-        */
         double corr_ewald_rtol = 500.0 * ir->ewald_rtol;
         if ((ir->ePBC == epbcXYZ) && 
             (ir->coulombtype == eelEWALD || ir->coulombtype == eelPME))
@@ -1014,6 +1013,12 @@ void* openmm_init(FILE *fplog, const char *platformOptStr,
             }
             nonbondedForce->setEwaldErrorTolerance(corr_ewald_rtol);
         }
+        */
+        if ((ir->ePBC == epbcXYZ) && 
+            (ir->coulombtype == eelEWALD || ir->coulombtype == eelPME))
+        {
+            nonbondedForce->setEwaldErrorTolerance(ir->ewald_rtol);
+        }
 
         for (int i = 0; i < numAtoms; ++i)
         {