Merge pull request #1061 from edoapra/simint2025

Simint updates
nwchemgit · Jan 11, 2025 · f023f05 · f023f05
2 parents 0da5c01 + 48a2dd9
commit f023f05
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Showing 5 changed files with 99 additions and 30 deletions.
diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml
@@ -469,15 +469,15 @@ jobs:
           ubuntu_ver=$(cat /etc/os-release | grep VERSION_ID |cut -d \" -f 2)
           dpkg-query -Wf '${Installed-Size}\t${Package}\n' | sort -n
           sudo apt-get purge -y azure-cli || true
-          sudo apt-get purge -y google-cloud-cli microsoft-edge-stable dotnet-sdk-7.0 dotnet-sdk-6.0 google-chrome-stable firefox
-          sudo apt-get purge -y temurin-17-jdk temurin-11-jdk temurin-8-jdk
+          sudo apt-get purge -y google-cloud-cli microsoft-edge-stable dotnet-sdk-* google-chrome-stable firefox
+          sudo apt-get purge -y temurin-*
           if [[ $ubuntu_ver == "20.04" ]]; then
-          sudo apt-get purge -y llvm-12-dev llvm-11-dev llvm-10-dev
+          sudo apt-get purge -y llvm-*-dev
           sudo apt-get purge -y hhvm
           sudo apt-get purge -y libgl1-mesa-dri
           fi
           if [[ $ubuntu_ver == "22.04" ]]; then
-          sudo apt-get purge -y llvm-13-dev llvm-14-dev llvm-15-dev
+          sudo apt-get purge -y llvm-*-dev
           fi
           sudo apt-get -y clean
           sudo apt-get autoremove -y 

diff --git a/src/NWints/simint/libsimint_source/build_simint.sh b/src/NWints/simint/libsimint_source/build_simint.sh
@@ -66,11 +66,11 @@ else
     VEC=scalar
 fi
 echo VEC $VEC
-if [[ "${VEC}" == "avx512" ]]; then
 if [[   -z "${CC}" ]]; then
     CC=cc
 fi
 echo CC is $CC
+if [[ "${VEC}" == "avx512" ]]; then
 GCC_EXTRA=$(echo $CC | cut -c 1-3)
 if [ "$GCC_EXTRA" == gcc ]; then
 let GCCVERSIONGT5=$(expr `${CC} -dumpversion | cut -f1 -d.` \> 5)

diff --git a/src/NWints/simint/source/nwcsim_hf2.F b/src/NWints/simint/source/nwcsim_hf2.F
@@ -1,3 +1,13 @@
+      block data nwcsim_shpair
+*
+* $Id$
+*
+      implicit none
+      integer cache1,cache2,cache3,cache4
+      common/nwcsim_shpair_cache/cache1,cache2,cache3,cache4
+      data  cache1,cache2,cache3,cache4/-1,-1,-1,-1/
+      end
+
 #ifdef USE_SIMINT
       subroutine nwcsim_hf2(ij_basis,i_sh,j_sh,
      J     kl_basis,k_sh,l_sh,
@@ -23,15 +33,25 @@ subroutine nwcsim_hf2(ij_basis,i_sh,j_sh,
       character*10 pname
       integer*4 zerod
       parameter(zerod=0)
+      integer cache1,cache2,cache3,cache4
+      common/nwcsim_shpair_cache/cache1,cache2,cache3,cache4
       pname="nwcsim_hf2"
 c
 c      match  ijkl shell to simint shell
 
 c
-      call simint_create_multi_shellpair(1, smnt_sh(i_sh,ij_basis), 1, 
-     S     smnt_sh(j_sh,ij_basis), bra_msh, smnt_screen_method)
-      call simint_create_multi_shellpair(1,smnt_sh(k_sh,kl_basis),
-     S     1,smnt_sh(l_sh,kl_basis), ket_msh, smnt_screen_method)
+      if(i_sh.ne.cache1.or.j_sh.ne.cache2) then
+         call simint_create_multi_shellpair(1, smnt_sh(i_sh,ij_basis),1, 
+     S        smnt_sh(j_sh,ij_basis), bra_msh, smnt_screen_method)
+         cache1=i_sh+10000000*ij_basis
+         cache2=j_sh+10000000*ij_basis
+      endif
+      if(k_sh.ne.cache3.or.l_sh.ne.cache4) then
+         call simint_create_multi_shellpair(1,smnt_sh(k_sh,kl_basis),
+     S        1,smnt_sh(l_sh,kl_basis), ket_msh, smnt_screen_method)
+         cache3=k_sh+10000000*kl_basis
+         cache4=l_sh+10000000*kl_basis
+      endif
 #ifdef DEBUG
       write(6,'(a,2i10)') ' basis tags ',ij_basis,kl_basis
       write(6,'(4i10)') i_sh,j_sh,k_sh,l_sh
@@ -84,15 +104,25 @@ subroutine nwcsim_hf2_3c(i_basis,i_sh,jk_basis,j_sh,k_sh,
 #include "mafdecls.fh"
       integer i
        character*10 pname
+      integer cache1,cache2,cache3,cache4
+      common/nwcsim_shpair_cache/ cache1,cache2,cache3,cache4
       pname="nwcsim_hf2_3c"
 c
 c      match  ijkl shell to simint shell
 
 c
-      call simint_create_multi_shellpair(1,smnt_sh(i_sh,i_basis),
-     S     1,zero_sh(j_sh,i_basis), bra_msh, smnt_screen_method)
+      if(i_sh.ne.cache1.or.cache2.ne.0) then
+         call simint_create_multi_shellpair(1,smnt_sh(i_sh,i_basis),
+     S        1,zero_sh(j_sh,i_basis), bra_msh, smnt_screen_method)
+         cache1=i_sh+10000000*i_basis
+         cache2=0
+      endif
+      if(j_sh.ne.cache3.or.k_sh.ne.cache4) then
       call simint_create_multi_shellpair(1, smnt_sh(j_sh,jk_basis), 1, 
      S     smnt_sh(k_sh,jk_basis), ket_msh, smnt_screen_method)
+         cache3=j_sh+10000000*jk_basis
+         cache4=k_sh+10000000*jk_basis
+      endif
       ncomputed = simint_compute_eri(bra_msh, ket_msh, smnt_screen_tol, 
      C     scr, eri)
 #ifdef DEBUG
@@ -121,16 +151,24 @@ subroutine nwcsim_hf2_2c(i_basis,i_sh,j_basis,j_sh,
 #include "mafdecls.fh"
 #define DEBUG_ 1
       integer i
+      integer cache1,cache2,cache3,cache4
+      common/nwcsim_shpair_cache/ cache1,cache2,cache3,cache4
        character*10 pname
       pname="nwcsim_hf2_2c"
 c
 c      match  ijkl shell to simint shell
 
 c
-      call simint_create_multi_shellpair(1,smnt_sh(i_sh,i_basis),
-     S     1,zero_sh(i_sh,i_basis), bra_msh, smnt_screen_method)
-      call simint_create_multi_shellpair(1, smnt_sh(j_sh,j_basis), 1, 
-     S     zero_sh(j_sh,j_basis), ket_msh, smnt_screen_method)
+      if(i_sh.ne.cache1) then
+         call simint_create_multi_shellpair(1,smnt_sh(i_sh,i_basis),
+     S        1,zero_sh(i_sh,i_basis), bra_msh, smnt_screen_method)
+         cache1=i_sh+10000000*i_basis
+      endif
+      if(j_sh.ne.cache3) then
+         call simint_create_multi_shellpair(1, smnt_sh(j_sh,j_basis), 1, 
+     S        zero_sh(j_sh,j_basis), ket_msh, smnt_screen_method)
+         cache3=j_sh+10000000*j_basis
+      endif
       ncomputed = simint_compute_eri(bra_msh, ket_msh,
      S     smnt_screen_tol,
      C     scr, eri)
@@ -162,6 +200,8 @@ subroutine nwcsim_hf2d(ij_basis,i_sh,j_sh,
 c      type(c_simint_multi_shellpair), target :: bra_msh, ket_msh
       integer i
        character*10 pname
+      integer cache1,cache2,cache3,cache4
+      common/nwcsim_shpair_cache/ cache1,cache2,cache3,cache4
       pname="nwcsim_hf2d"
 c
 c      match  ijkl shell to simint shell
@@ -170,10 +210,18 @@ subroutine nwcsim_hf2d(ij_basis,i_sh,j_sh,
 c      call simint_initialize_multi_shellpair(bra_msh)
 c      call simint_initialize_multi_shellpair(ket_msh)
 
-      call simint_create_multi_shellpair(1, smnt_sh(i_sh,ij_basis), 1, 
-     S     smnt_sh(j_sh,ij_basis), bra_msh, smnt_screen_method)
-      call simint_create_multi_shellpair(1,smnt_sh(k_sh,kl_basis),
+      if(i_sh.ne.cache1.or.j_sh.ne.cache2) then
+         call simint_create_multi_shellpair(1, smnt_sh(i_sh,ij_basis),1, 
+     S        smnt_sh(j_sh,ij_basis), bra_msh, smnt_screen_method)
+         cache1=i_sh+10000000*ij_basis
+         cache2=j_sh+10000000*ij_basis
+      endif
+      if(k_sh.ne.cache3.or.l_sh.ne.cache4) then
+         call simint_create_multi_shellpair(1,smnt_sh(k_sh,kl_basis),
      S     1,smnt_sh(l_sh,kl_basis), ket_msh, smnt_screen_method)
+         cache3=k_sh+10000000*kl_basis
+         cache4=l_sh+10000000*kl_basis
+      endif
 
       ncomputed = simint_compute_eri_deriv(smnt_deriv,bra_msh, ket_msh,
      S     smnt_screen_tol,
@@ -205,6 +253,8 @@ subroutine nwcsim_hf2d_2c(i_basis,i_sh,
 c      type(c_simint_multi_shellpair), target :: bra_msh, ket_msh
       integer i
        character*10 pname
+      integer cache1,cache2,cache3,cache4
+      common/nwcsim_shpair_cache/ cache1,cache2,cache3,cache4
       pname="nwcsim_hf2d_2c"
 c
 c      match  ijkl shell to simint shell
@@ -213,10 +263,16 @@ subroutine nwcsim_hf2d_2c(i_basis,i_sh,
 c      call simint_initialize_multi_shellpair(bra_msh)
 c      call simint_initialize_multi_shellpair(ket_msh)
 
-      call simint_create_multi_shellpair(1, smnt_sh(i_sh,i_basis), 1, 
-     S     zero_sh(i_sh,i_basis), bra_msh, smnt_screen_method)
-      call simint_create_multi_shellpair(1, smnt_sh(j_sh,j_basis), 1,
-     S     zero_sh(j_sh,j_basis), ket_msh, smnt_screen_method)
+      if(i_sh.ne.cache1) then
+         call simint_create_multi_shellpair(1, smnt_sh(i_sh,i_basis), 1, 
+     S        zero_sh(i_sh,i_basis), bra_msh, smnt_screen_method)
+         cache1=i_sh+10000000*i_basis
+      endif
+      if(j_sh.ne.cache3) then
+         call simint_create_multi_shellpair(1, smnt_sh(j_sh,j_basis), 1,
+     S        zero_sh(j_sh,j_basis), ket_msh, smnt_screen_method)
+         cache3=j_sh+10000000*j_basis
+      endif
 
       ncomputed = simint_compute_eri_deriv(smnt_deriv,bra_msh, ket_msh,
      S     smnt_screen_tol,
@@ -248,18 +304,27 @@ subroutine nwcsim_hf2d_3c(i_basis,i_sh,
 c      type(c_simint_multi_shellpair), target :: bra_msh, ket_msh
       integer i
        character*10 pname
+      integer cache1,cache2,cache3,cache4
+      common/nwcsim_shpair_cache/ cache1,cache2,cache3,cache4
       pname="nwcsim_hf2d_3c"
 c
 c      match  ijkl shell to simint shell
 
 c
 c      call simint_initialize_multi_shellpair(bra_msh)
 c      call simint_initialize_multi_shellpair(ket_msh)
-
-      call simint_create_multi_shellpair(1, smnt_sh(i_sh,i_basis), 1, 
-     S     zero_sh(i_sh,i_basis), bra_msh, smnt_screen_method)
-      call simint_create_multi_shellpair(1,smnt_sh(j_sh,jk_basis), 1,
-     S     smnt_sh(k_sh,jk_basis), ket_msh, smnt_screen_method)
+      if(i_sh.ne.cache1.or.cache2.ne.0) then
+         call simint_create_multi_shellpair(1, smnt_sh(i_sh,i_basis), 1, 
+     S        zero_sh(i_sh,i_basis), bra_msh, smnt_screen_method)
+         cache1=i_sh+10000000*i_basis
+         cache2=0
+      endif
+      if(j_sh.ne.cache3.or.k_sh.ne.cache4) then
+         call simint_create_multi_shellpair(1,smnt_sh(j_sh,jk_basis), 1,
+     S        smnt_sh(k_sh,jk_basis), ket_msh, smnt_screen_method)
+         cache3=j_sh+10000000*jk_basis
+         cache4=k_sh+10000000*jk_basis
+      endif
 
       ncomputed = simint_compute_eri_deriv(smnt_deriv,bra_msh, ket_msh,
      s     smnt_screen_tol,

diff --git a/src/libext/scalapack/build_scalapa.sh b/src/libext/scalapack/build_scalapa.sh
@@ -150,7 +150,11 @@ fi
 if [[ $(echo "$LAPACK_LIB" |awk '/lapack/ {print "Y"; exit}' ) == "Y" ]]; then
     export USE_DCOMBSSQ=1
 fi
-if [[ $(echo ""$LAPACK_LIB |awk '/lfjlapack/ {print "Y"; exit}'  ) == "Y" ]]; then
+if [[ $(echo "$LAPACK_LIB" |awk '/lfjlapack/ {print "Y"; exit}'  ) == "Y" ]]; then
+    export USE_DCOMBSSQ=1
+fi
+# ubuntu 24.04 openblas pkg does not contain dcombossq
+if [[ $(echo "$LAPACK_LIB" |awk '/openblas/ {print "Y"; exit}'  ) == "Y" ]]; then
     export USE_DCOMBSSQ=1
 fi
 if [[  -z "$USE_DCOMBSSQ" ]]; then

diff --git a/travis/build_env.sh b/travis/build_env.sh
@@ -321,8 +321,8 @@ if [[ "$os" == "Linux" ]]; then
 # try to use ubuntu flaky GA pkg 
     if [[ "$ARMCI_NETWORK" == "GA_DEBIAN" ]]; then
 	$MYSUDO apt-get install -y libglobalarrays-dev libarmci-mpi-dev
-	# hack
-	$MYSUDO ln -sf /usr/lib/x86_64-linux-gnu/libarmci.a /usr/lib/x86_64-linux-gnu/libarmci-openmpi.a
+#	# hack
+#	$MYSUDO ln -sf /usr/lib/x86_64-linux-gnu/libarmci.a /usr/lib/x86_64-linux-gnu/libarmci-openmpi.a
 #    export EXTERNAL_GA_PATH=/usr/lib/x86_64-linux-gnu/ga/openmpi
 #	export EXTERNAL_GA_PATH=/usr
 #	export EXTERNAL_ARMCI_PATH=/usr