Forcing CPU fallback for v_of_rho with Cray systems due to compiler i…

…ssues.
fspiga · Jul 29, 2017 · b86a695 · b86a695
1 parent a3cd8fd
commit b86a695
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Showing 3 changed files with 9 additions and 2 deletions.
diff --git a/PW/src/electrons.f90 b/PW/src/electrons.f90
@@ -651,7 +651,7 @@ SUBROUTINE electrons_scf ( printout, exxen )
            !CALL v_of_rho( rhoin, rho_core, rhog_core, &
            !               ehart, etxc, vtxc, eth, etotefield, charge, v)
 #else
-#ifdef USE_CUDA
+#if defined (USE_CUDA) && !defined (CRAY)
            iexch = get_iexch
            icorr = get_icorr
            igcx = get_igcx

diff --git a/PW/src/force_cc.f90 b/PW/src/force_cc.f90
@@ -189,6 +189,7 @@ subroutine force_cc_gpu (forcecc)
   igcc = get_igcc
 
   ! If calling PBE functional configuration, use GPU path
+#ifndef CRAY
   if (iexch .eq. 1 .and. icorr .eq. 4 .and. (igcx .eq. 2 .or. igcx .eq. 3) .and. (igcc .eq. 2 .or. igcc .eq. 4)) then
     !TODO Might be able to remove some of these copies
     rho_core_d = rho_core
@@ -204,6 +205,12 @@ subroutine force_cc_gpu (forcecc)
     vxc_d = vxc
     deallocate(vxc)
   endif
+#else
+  allocate ( vxc(dfftp%nnr,nspin) )
+  CALL v_xc( rho, rho_core, rhog_core, etxc, vtxc, vxc)
+  vxc_d = vxc
+  deallocate(vxc)
+#endif
   !
   psic_d=cmplx(0, 0, DP)
   if (nspin == 1 .or. nspin == 4) then

diff --git a/install/make.inc_CRAY_PizDaint b/install/make.inc_CRAY_PizDaint
@@ -70,7 +70,7 @@
 
 TOPDIR = $(dir $(abspath $(filter %make.inc,$(MAKEFILE_LIST))))
 
-DFLAGS         = -D__PGI -DUSE_CUDA -D__FFTW -D__MPI
+DFLAGS         = -D__PGI -DUSE_CUDA -D__FFTW -D__MPI -DCRAY
 FDFLAGS        = $(DFLAGS) $(MANUAL_DFLAGS)
 
 IFLAGS         = -I$(TOPDIR)/include -I../include/ -I$(TOPDIR)/Eigensolver_gpu-0.2/lib_eigsolve