as discussed in PR 29975 CP2K gets miscompiled by gfortran 4.2.0 (see comments 119 to 125). sources (src/all.f90) can be obtained from: http://www.pci.unizh.ch/vandevondele/tmp/CP2K_gcc_2007_06.tgz and are miscompiled with -O3 -ffast-math -ftree-vectorize -march=native the module that gets miscompiled is qs_neighbor_lists. under valgrind, compilation of that module shows: valgrind --tool=memcheck /data03/vondele/gcc_4_2_0/build/libexec/gcc/x86_64-unknown-linux-gnu/4.2.0/f951 qs_neighbor_lists.f90 -march=k8 -mtune=k8 -quiet -dumpbase qs_neighbor_lists.f90 -auxbase qs_neighbor_lists -O3 -version -ffast-math -ftree-vectorize -ftree-vectorizer-verbose=1 -I /data03/vondele/gcc_4_2_0/build/lib/gcc/x86_64-unknown-linux-gnu/4.2.0/finclude -o /tmp/ccoFFIrV.s ==30523== Conditional jump or move depends on uninitialised value(s) ==30523== at 0x706E08: vrp_evaluate_conditional_warnv (tree-vrp.c:4186) ==30523== by 0x706F9C: vrp_evaluate_conditional (tree-vrp.c:4318) ==30523== by 0x4B6E9F: substitute_and_fold (tree-ssa-propagate.c:1053) ==30523== by 0x700F04: execute_vrp (tree-vrp.c:5318) ==30523== by 0x6F9F27: execute_one_pass (passes.c:881) ==30523== by 0x6FA08B: execute_pass_list (passes.c:932) ==30523== by 0x6FA09D: execute_pass_list (passes.c:933) ==30523== by 0x48CCCD: tree_rest_of_compilation (tree-optimize.c:463) ==30523== by 0x742363: cgraph_expand_function (cgraphunit.c:1244) ==30523== by 0x742C8D: cgraph_optimize (cgraphunit.c:1309) ==30523== by 0x4633DC: gfc_be_parse_file (f95-lang.c:307) ==30523== by 0x6DBF92: toplev_main (toplev.c:1033) as discussed in PR29975, the combination of options above is needed to trigger the bug.
this could be similar to PR 32006 as it had a similar valgrind trace. That bug was marked as a duplicate of another cp2k bug PR 32018
Reduced testcase: vondele@pcihopt3:/scratch/vondele/clean/cp2k/obj/Linux-x86-64-gfortran/sopt> cat test.f90 SUBROUTINE build_qs_neighbor_lists() INTEGER, PARAMETER :: dp=KIND(0.0D0) REAL(dp), ALLOCATABLE, DIMENSION(:) :: c_radius INTEGER :: nkind,istat REAL(dp) :: alpha ALLOCATE (c_radius(nkind),STAT=istat) IF (istat /= 0) CALL stop_memory() c_radius = 0.5_dp*SQRT(-LOG(3.5_dp*alpha**3*1.e-12_dp))/alpha END SUBROUTINE build_qs_neighbor_lists valgrind --tool=memcheck /data03/vondele/gcc_4_2_0/build/libexec/gcc/x86_64-unknown-linux-gnu/4.2.0/f951 test.f90 -march=k8 -mtune=k8 -quiet -dumpbase test.f90 -auxbase qs_neighbor_lists -O3 -version -ffast-math -ftree-vectorize -I /data03/vondele/gcc_4_2_0/build/lib/gcc/x86_64-unknown-linux-gnu/4.2.0/finclude ==3990== Memcheck, a memory error detector. ==3990== Copyright (C) 2002-2007, and GNU GPL'd, by Julian Seward et al. ==3990== Using LibVEX rev 1732, a library for dynamic binary translation. ==3990== Copyright (C) 2004-2007, and GNU GPL'd, by OpenWorks LLP. ==3990== Using valgrind-3.2.3, a dynamic binary instrumentation framework. ==3990== Copyright (C) 2000-2007, and GNU GPL'd, by Julian Seward et al. ==3990== For more details, rerun with: -v ==3990== GNU F95 version 4.2.0 (x86_64-unknown-linux-gnu) compiled by GNU C version 4.2.0. GGC heuristics: --param ggc-min-expand=100 --param ggc-min-heapsize=131072 ==3990== Conditional jump or move depends on uninitialised value(s) ==3990== at 0x706E08: vrp_evaluate_conditional_warnv (tree-vrp.c:4186) ==3990== by 0x706F9C: vrp_evaluate_conditional (tree-vrp.c:4318) ==3990== by 0x4B6E9F: substitute_and_fold (tree-ssa-propagate.c:1053) ==3990== by 0x700F04: execute_vrp (tree-vrp.c:5318) ==3990== by 0x6F9F27: execute_one_pass (passes.c:881) ==3990== by 0x6FA08B: execute_pass_list (passes.c:932) ==3990== by 0x6FA09D: execute_pass_list (passes.c:933) ==3990== by 0x48CCCD: tree_rest_of_compilation (tree-optimize.c:463) ==3990== by 0x742363: cgraph_expand_function (cgraphunit.c:1244) ==3990== by 0x742C8D: cgraph_optimize (cgraphunit.c:1309) ==3990== by 0x4633DC: gfc_be_parse_file (f95-lang.c:307) ==3990== by 0x6DBF92: toplev_main (toplev.c:1033) ==3990==
This was fixed in 4.2.1 already by: 2007-05-30 Ralf Wildenhues <Ralf.Wildenhues@gmx.de> * tree-vrp.c (compare_names): Initialize sop. Which was applied for PR 32096. *** This bug has been marked as a duplicate of 32096 ***