********> update.11 Author: Ake Sandgren Date: November 5, 2018 Programs: rism3d Description: 1) fix incorrect OMP rule in rism3d_c.F90 2) add missing DO_PARALLEL in one of the tests -------------------------------------------------------------------------------- AmberTools/src/rism/rism3d_c.F90 | 2 +- test/rism3d/checkrismunsupported.sh | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git AmberTools/src/rism/rism3d_c.F90 AmberTools/src/rism/rism3d_c.F90 index 9fc2ab6ee3..68c15039cb 100644 --- AmberTools/src/rism/rism3d_c.F90 +++ AmberTools/src/rism/rism3d_c.F90 @@ -4097,7 +4097,7 @@ contains #ifdef _OPENMP_ ! #pragma omp parallel for schedule(dynamic, 10) shared (dx, conc, result, stepx, stepy, stepz, center_grid) -!$omp parallel do private(local_equal), shared(this, UNITS, electronMap, numSmearGridPoints, numElectronsAtGridCenter) +!$omp parallel do shared(this, electronMap, numSmearGridPoints, numElectronsAtGridCenter) #endif do igzCenter = 0, this%grid%globalDimsR(3) - 1 rzCenter = igzCenter * this%grid%voxelVectorsR(3, :) diff --git test/rism3d/checkrismunsupported.sh test/rism3d/checkrismunsupported.sh index 615ec538fc..98ba3c1b82 100755 --- test/rism3d/checkrismunsupported.sh +++ test/rism3d/checkrismunsupported.sh @@ -14,7 +14,7 @@ if [[ ! -x "$TESTsander" ]]; then echo "$1 is not an executable or does not exist." exit 1 fi -HAS_RISM=`$TESTsander -O -xvv foo 2> /dev/null | grep flag` +HAS_RISM=`$DO_PARALLEL $TESTsander -O -xvv foo 2> /dev/null | grep flag` /bin/rm -f foo mdout mdin if [ -n "$HAS_RISM" ] ; then echo "$TESTsander compiled without RISM support."