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Compilation of OpenMolcas worked fine with 2024.0, now since 2024.1 it's broken. The program compiles, but running it fails (in some cases) with hard to debug errors.
git clone https://gitlab.com/Molcas/OpenMolcas.git
cd OpenMolcas
mkdir build
cd build
FC=ifx CX=icx cmake -D LINALG=MKL ..
make -j
./pymolcas verify 003
This fails with (look in the test/tmp/standard__003.err file):
caspt2.exe: pthread_mutex_lock.c:94: ___pthread_mutex_lock: Assertion `mutex->__data.__owner == 0' failed.
forrtl: error (76): Abort trap signal
Image PC Routine Line Source
libc.so.6 00007F9990B83520 Unknown Unknown Unknown
libc.so.6 00007F9990BD79FC pthread_kill Unknown Unknown
libc.so.6 00007F9990B83476 raise Unknown Unknown
libc.so.6 00007F9990B697F3 abort Unknown Unknown
libc.so.6 00007F9990B6971B Unknown Unknown Unknown
libc.so.6 00007F9990B7AE96 Unknown Unknown Unknown
libc.so.6 00007F9990BD90D0 pthread_mutex_loc Unknown Unknown
caspt2.exe 000000000083158A Unknown Unknown Unknown
caspt2.exe 0000000000826996 Unknown Unknown Unknown
caspt2.exe 000000000082652C Unknown Unknown Unknown
caspt2.exe 000000000085EBBF Unknown Unknown Unknown
caspt2.exe 0000000000820179 Unknown Unknown Unknown
caspt2.exe 00000000005931C5 isfreeunit 71 isfreeunit.F90
caspt2.exe 0000000000706EFB irdone 88 irdone.F90
caspt2.exe 00000000005B67F9 rdone_internal 37 rdone.F90
caspt2.exe 00000000005B65A0 rdone 26 rdone.F90
caspt2.exe 00000000004B14D0 traone 73 traone.f
caspt2.exe 000000000043F4B3 intctl1 23 intctl1.f
caspt2.exe 000000000043CDDB grpini 111 grpini.f
caspt2.exe 0000000000409D82 caspt2 235 caspt2.f
caspt2.exe 0000000000408C4F main 11 main.f
caspt2.exe 0000000000408C0D Unknown Unknown Unknown
libc.so.6 00007F9990B6AD90 Unknown Unknown Unknown
libc.so.6 00007F9990B6AE40 __libc_start_main Unknown Unknown
caspt2.exe 0000000000408B25 Unknown Unknown Unknown
This particular failure can be solved with the following modification:
$ git diff
diff --git a/src/molcas_ci_util/CMakeLists.txt b/src/molcas_ci_util/CMakeLists.txt
index b8a8aa93a..5b94dcce7 100644
--- a/src/molcas_ci_util/CMakeLists.txt
+++ b/src/molcas_ci_util/CMakeLists.txt
@@ -132,3 +132,5 @@ set (modfile_list
)
include (${PROJECT_SOURCE_DIR}/cmake/util_template.cmake)
+
+set_source_files_properties(nrcoup.F90 PROPERTIES COMPILE_FLAGS -O0)
but it doesn't make much sense to me. As I said, it worked with 2024.0, and it works with other compilers (gfortran, nvfortran, nagfor).
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@Jellby1 wrote:
Sorry for the noise, I think this is just the same as https://community.intel.com/t5/Intel-Fortran-Compiler/Wrong-results-in-apparently-simple-loop/m-p/1592647. First, I had just forgotten about that one (and it's only 2 months ago!); and second, for some reason it was harder to debug this time.
This one is fixed in the 2025.0 release.
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What about 2024.2?
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Interesting but the cmake stuff is a bit gibberish to me as I don't use it. I will say I got a weird crash in 2024.2. I made a simple example in this thread https://community.intel.com/t5/Intel-Fortran-Compiler/Exception-in-IFX-2024-2-0-Intel-R-64/m-p/1610145#M172758 that no one has commented on as yet. Maybe you have problems like that? Anyway if you have a minute build my example and see if it is the same for you. It bothers me that if that example fails there could be many such problems.
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The cmake stuff simply means add the "-O0" compilation flag when compiling that particular file (nrcoup.F90).
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Sorry for the noise, I think this is just the same as https://community.intel.com/t5/Intel-Fortran-Compiler/Wrong-results-in-apparently-simple-loop/m-p/1592647. First, I had just forgotten about that one (and it's only 2 months ago!); and second, for some reason it was harder to debug this time.
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@Jellby1 wrote:
Sorry for the noise, I think this is just the same as https://community.intel.com/t5/Intel-Fortran-Compiler/Wrong-results-in-apparently-simple-loop/m-p/1592647. First, I had just forgotten about that one (and it's only 2 months ago!); and second, for some reason it was harder to debug this time.
This one is fixed in the 2025.0 release.
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