Hi, I am struggling with the configuration and compilation/installation of gromacs-4.6.1. Our cluster has 2 different processors: the older generation supports sse4.1, the newer sse4.2. Configuration and compilation must be done on the headnode of the cluster, which supports sse4.2. I am using the following command to configure gromacs-4.6.1:
CFLAGS='-fpic -O3 -axSSE4.2,SSE4.1 -xSSSE3 -ip -opt-prefetch' \ CXXFLAGS='-fpic -O3 -axSSE4.2,SSE4.1 -xSSSE3 -ip -opt-prefetch' \ FFLAGS='-fpic -O3 -axSSE4.2,SSE4.1 -xSSSE3 -ip -opt-prefetch' \ CC=mpicc \ CXX=mpicxx \ FC=mpif90 \ LDFLAGS="-lfftw3f -lgoto2 -Wl,-rpath,/usr/local/gromacs-4.6.1/lib" \ cmake -DCMAKE_VERBOSE_MAKEFILE=ON -DGMX_MPI=ON \ -DGMX_CPU_ACCELERATION=SSE4.1 -DGMX_OPENMP=OFF -DGMX_GPU=OFF \ -DCMAKE_INSTALL_PREFIX=/usr/local/gromacs-4.6.1 \ -DCMAKE_SKIP_RPATH=YES \ ../gromacs-4.6.1 However, after compilation/installation mdrun_mpi fails on nodes that only support sse4.1 with "Illegal instruction". The CMakeCache.txt file contains the line: BUILD_CPU_FEATURES:INTERNAL=aes apic clfsh cmov cx8 cx16 htt lahf_lm mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 Since this line contains "sse4.2" it appears that the flag -DGMX_CPU_ACCELERATION=SSE4.1 is ignored. What is the correct way of specifying the cpu architecture within the cmake build system? (I never had problems with this with the pre 4.6 versions). Cheers, Martin -- Martin Siegert WestGrid/ComputeCanada Simon Fraser University Burnaby, British Columbia Canada -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists