Merge pull request #729 from edoapra/grep

mp2  mirroring updates

src/libext/openblas/9402df5604e69f86f58953e3883f33f98c930baf.patch

@@ -0,0 +1,22 @@
+From 9402df5604e69f86f58953e3883f33f98c930baf Mon Sep 17 00:00:00 2001
+From: Martin Kroeker <martin@ruby.chemie.uni-freiburg.de>
+Date: Wed, 14 Sep 2022 21:44:34 +0200
+Subject: [PATCH] Fix missing external declaration
+
+---
+ driver/others/blas_server_omp.c | 2 ++
+ 1 file changed, 2 insertions(+)
+
+diff --git a/driver/others/blas_server_omp.c b/driver/others/blas_server_omp.c
+index 1a5fd06a32..c158f92ee3 100644
+--- a/driver/others/blas_server_omp.c
++++ b/driver/others/blas_server_omp.c
+@@ -69,6 +69,8 @@
+ 
+ int blas_server_avail = 0;
+ 
++extern int openblas_omp_adaptive_env();
++
+ static void * blas_thread_buffer[MAX_PARALLEL_NUMBER][MAX_CPU_NUMBER];
+ #ifdef HAVE_C11
+ static atomic_bool blas_buffer_inuse[MAX_PARALLEL_NUMBER];

src/libext/openblas/build_openblas.sh

@@ -26,6 +26,7 @@ patch -p0 -s -N < ../makesys.patch
 #patch -p0 -s -N < ../icc_avx512.patch
 # patch for pgi/nvfortran missing -march=armv8
 patch -p0 -s -N < ../arm64_fopt.patch
+patch -p1 -s -N < ../9402df5604e69f86f58953e3883f33f98c930baf.patch
 if [[  -z "${FORCETARGET}" ]]; then
 FORCETARGET=" "
 UNAME_S=$(uname -s)
@@ -35,7 +36,11 @@ if [[ ${UNAME_S} == Linux ]]; then
 elif [[ ${UNAME_S} == Darwin ]]; then
     CPU_FLAGS=$(/usr/sbin/sysctl -n machdep.cpu.features)
     if [[ "$arch" == "x86_64" ]]; then
-    CPU_FLAGS_2=$(/usr/sbin/sysctl -n machdep.cpu.leaf7_features)
+#	CPU_FLAGS_2=$(/usr/sbin/sysctl -n machdep.cpu.leaf7_features)
+	if [[ $(/usr/sbin/sysctl -n hw.optional.avx2_0) == 1 ]]; then
+	    echo got AVX2
+	    CPU_FLAGS_2="AVX2"
+	fi
     fi
 fi
   GOTSSE2=$(echo ${CPU_FLAGS}   | tr  'A-Z' 'a-z'| awk ' /sse2/   {print "Y"}')

src/mp2_grad/mp2_make_tuhf.F

@@ -54,6 +54,8 @@ c
       integer g_ta_mirr,g_tb_mirr,g_ta_org,g_tb_org
       logical util_mirrmat,tuhfreplicated
       external util_mirrmat
+      integer util_mirrmem,mem_mirr
+      external util_mirrmem
 c
       integer l_ia_uv, k_ia_uv, l_tmp, k_tmp, l_ia_jb, k_ia_jb
       double precision ddot
@@ -89,14 +91,23 @@ c
      $     call errquit('could not alloc ga for T_b',1, GA_ERR)
       if (.not.rtdb_get(rtdb, 'mp2:tuhfreplicated', mt_log, 1, 
      T     tuhfreplicated)) tuhfreplicated=.true.
+      do_mirra=.false.
+      do_mirrb=.false.
       if(tuhfreplicated) then
-         do_mirra=util_mirrmat(1,g_t_a,g_ta_mirr,
-     D        .false., .true.)
-         do_mirrb=util_mirrmat(1,g_t_b,g_tb_mirr,
-     D        .false., .true.)
-      else
-         do_mirra=.false.
-         do_mirrb=.false.
+         mem_mirr=
+     M        util_mirrmem(1,g_t_a)+
+     M        util_mirrmem(1,g_t_b)
+         if(ga_nodeid().eq.0) then
+            write(6,14) ' needed by mirroring: ', mem_mirr
+            write(6,14) ' ga_memory_avail()  : ', ga_memory_avail()
+         endif
+ 14      format(a,i10,' bytes')
+         if(ga_memory_avail().gt. mem_mirr) then
+            do_mirra=util_mirrmat(1,g_t_a,g_ta_mirr,
+     D           .false., .true.)
+            do_mirrb=util_mirrmat(1,g_t_b,g_tb_mirr,
+     D           .false., .true.)
+            endif
       endif
       if(do_mirra.and.do_mirrb) then
          if(ga_nodeid().eq.0)

src/util/util_mirror.F

@@ -136,3 +136,41 @@ c
       call util_mirrstop(g_densdis)
       return
       end
+      integer function util_mirrmem(nmat,g_a)
+      implicit none
+#include "global.fh"
+#include "mafdecls.fh"
+      integer g_a(*)
+      integer nmat
+c
+      integer ppn
+      integer nbytes,i,imat
+      integer maxdim
+      parameter(maxdim=10)
+      integer type, dims(maxdim),ndim
+      util_mirrmem=0
+      call util_getppn(ppn)
+      do imat=1,nmat
+         call nga_inquire(g_a(imat), type, ndim, dims)
+      if(ndim.gt.maxdim) call errquit(
+     Q     ' mirrmem: increase maxdim  to ',ndim,0)
+#if 1
+      if(ga_nodeid().eq.0) then
+         write(0,123)  ' ndim ',ndim,' dims ',
+     D        (dims(i),i=1,ndim)
+      endif
+ 123     format(A,I2,A,3I10)
+#endif
+         nbytes=1
+         do i=1,ndim
+            nbytes=nbytes*dims(i)
+         enddo
+         nbytes=ma_sizeof(mt_dbl,1,mt_byte)*nbytes
+         util_mirrmem=util_mirrmem+nbytes
+      enddo
+      if(ga_nnodes().ne.1) then
+c     divide by ppn & round it by 30%
+         util_mirrmem=(util_mirrmem*130)/(ppn*100)
+      endif
+      return
+      end