fix mkl for amd cpu

.github/workflows/build.yml

@@ -77,8 +77,8 @@ jobs:
  if [ "$CPUTYPE" = "AuthenticAMD" ]; then
  echo "int mkl_serv_intel_cpu_true() { return 1; }" > fixcpu.c
  $CC -shared -fPIC -o libfixcpu.so fixcpu.c
- export LD_PRELOAD=$PWD/libfixcpu.so
  fi
+ getconf LONG_BIT
 
  - name: build gtest (macos)
  if: matrix.os == 'macos-12'
@@ -145,8 +145,18 @@ jobs:
  cmake .. -DUSE_MKL=ON -DBUILD_TEST=ON -DLARGE_BOND=ON -DUSE_COMPLEX=ON -DUSE_SINGLE_PREC=ON -DUSE_SG=ON
  make -j 2
 
- - name: run test (serial)
- if: matrix.parallel == 'serial'
+ - name: run test (serial, linux)
+ if: matrix.parallel == 'serial' && matrix.os == 'ubuntu-20.04'
+ run: |
+ export CPUTYPE=$(lscpu | grep 'Vendor ID' | awk '{print $3}')
+ if [ "$CPUTYPE" = "AuthenticAMD" ]; then
+ export LD_PRELOAD=$PWD/libfixcpu.so
+ fi
+ cd build_test
+ ./block2_tests
+
+ - name: run test (serial, macos)
+ if: matrix.parallel == 'serial' && matrix.os == 'macos-12'
  run: |
  cd build_test
  ./block2_tests
@@ -156,6 +166,11 @@ jobs:
  run: |
  python -m pip install pytest 'pyscf==2.1.0' 'scipy==1.10.1'
  export PYTHONPATH=$(pwd)/build:$(pwd):${PYTHONPATH}
+ export CPUTYPE=$(lscpu | grep 'Vendor ID' | awk '{print $3}')
+ if [ "$CPUTYPE" = "AuthenticAMD" ]; then
+ export LD_PRELOAD=$PWD/libfixcpu.so
+ fi
+ echo $LD_PRELOAD
  py.test -s pyblock2/unit_test/*.py
 
  - name: run test (serial-pytest, macos)
@@ -170,6 +185,11 @@ jobs:
  run: |
  python -m pip install pytest 'pyscf==2.1.0' 'scipy==1.10.1'
  export PYTHONPATH=$(pwd)/build:$(pwd):${PYTHONPATH}
+ export CPUTYPE=$(lscpu | grep 'Vendor ID' | awk '{print $3}')
+ if [ "$CPUTYPE" = "AuthenticAMD" ]; then
+ export LD_PRELOAD=$PWD/libfixcpu.so
+ fi
+ echo $LD_PRELOAD
  py.test -s pyblock2/unit_test/*.py --symm sany
 
  - name: run test (any-symm-pytest, macos)
@@ -193,6 +213,10 @@ jobs:
  - name: run test (mpi)
  if: matrix.parallel == 'mpi'
  run: |
+ export CPUTYPE=$(lscpu | grep 'Vendor ID' | awk '{print $3}')
+ if [ "$CPUTYPE" = "AuthenticAMD" ]; then
+ export LD_PRELOAD=$PWD/libfixcpu.so
+ fi
  cd build_test
  mpirun -n 2 ./block2_tests
 

docs/source/developer/hints.rst

@@ -349,7 +349,7 @@ library is linked to only pure "so.1" or only pure "so".
 
 **Error:** ::
 
- Insert ``cout`` in openMP parallel code will cause stuck. Because it is not thread-safe. Use ``printf`` instead.
+ Insert ``cout`` in openMP parallel code will cause dead lock. Because it is not thread-safe. Use ``printf`` instead.
 
 [2023-10-13]
 
@@ -358,3 +358,23 @@ library is linked to only pure "so.1" or only pure "so".
  ImportError: /.../block2.cpython-38-x86_64-linux-gnu.so: undefined symbol: _ZNSt15__exception_ptr13exception_ptr10_M_releaseEv
 
 **Solution:** This happens when code is compiled using gcc/12.2.0 but gcc module is not loaded. If compile using gcc/9.2.0 there is no problem.
+
+[2023-11-03]
+
+**Error:** ::
+
+ INTEL MKL ERROR: /opt/hostedtoolcache/Python/3.9.18/x64/lib/libmkl_def.so.1: undefined symbol: mkl_sparse_optimize_bsr_trsm_i8.
+ Intel MKL FATAL ERROR: Cannot load libmkl_def.so.1.
+
+.. highlight:: bash
+
+**Solution:** Check if this only happens in the AMD CPU but not Intel CPU. If this is the case, we can fix this by the ``fakeintel`` trick ::
+
+ export CPUTYPE=$(lscpu | grep 'Vendor ID' | awk '{print $3}')
+ if [ "$CPUTYPE" = "AuthenticAMD" ]; then
+ echo "int mkl_serv_intel_cpu_true() { return 1; }" > fixcpu.c
+ $CC -shared -fPIC -o libfixcpu.so fixcpu.c
+ export LD_PRELOAD=$PWD/libfixcpu.so
+ fi
+
+.. highlight:: text