--- configure 2021-08-08 10:32:02.637988859 +0000 +++ configure 2021-08-08 10:31:14.808470930 +0000 @@ -497,19 +497,19 @@ $arch_cc = "cc"; $arch_ccpp = "CC"; -$arch_nvcc = "/usr/local/cuda-10.2/bin/nvcc"; +$arch_nvcc = "nvcc"; $arch_nvccflags = "-lineinfo --ptxas-options=-v " . - "-gencode arch=compute_30,code=compute_30 " . - "-gencode arch=compute_30,code=sm_35 " . - "-gencode arch=compute_30,code=sm_37 " . - "-gencode arch=compute_50,code=compute_50 " . + "-gencode arch=compute_35,code=sm_35 " . + "-gencode arch=compute_35,code=sm_37 " . "-gencode arch=compute_50,code=sm_50 " . - "-gencode arch=compute_60,code=compute_60 " . + "-gencode arch=compute_52,code=sm_52 " . "-gencode arch=compute_60,code=sm_60 " . - "-gencode arch=compute_70,code=compute_70 " . + "-gencode arch=compute_61,code=sm_61 " . "-gencode arch=compute_70,code=sm_70 " . + "-gencode arch=compute_75,code=sm_75 " . + "-gencode arch=compute_80,code=sm_80 " . + "-gencode arch=compute_86,code=sm_86 " . "--ftz=true "; -# "-gencode arch=compute_75,code=sm_75 " . $arch_gcc = "gcc"; $arch_gccpp = "g++"; $arch_lex = "lex"; @@ -782,8 +782,8 @@ if ($config_tk) { $tcl_include .= " -I$stock_tk_include_dir"; } $tcl_library = "-L$stock_tcl_library_dir"; if ($config_tk) { $tcl_library .= " -L$stock_tk_library_dir"; } -$tcl_libs = "-ltcl8.5"; -if ($config_tk) { $tcl_libs = "-ltk8.5 -lX11 " . $tcl_libs; } +$tcl_libs = "-ltcl"; +if ($config_tk) { $tcl_libs = "-ltk -lX11 " . $tcl_libs; } @tcl_cc = (); @tcl_cu = (); @@ -911,13 +911,7 @@ $system_dir = ""; $system_include = "-I."; $system_library = ""; -if ( $config_gcc ) { - ## Note: some old commercial versions of Unix require -ll for lex internals - ## now that we've been using flex for years, -ll should be moot. - $system_libs = "-lm"; -} else { - $system_libs = "-lm"; -} +$system_libs = "-lrt -lm"; @system_cc = (); @system_cu = (); @system_ccpp = (); @@ -992,10 +986,10 @@ # This option enables the use of CUDA GPU acceleration functions. ####################### $cuda_defines = "-DVMDCUDA -DMSMPOT_CUDA"; -$cuda_dir = "/usr/local/cuda-10.2"; +$cuda_dir = "/opt/cuda"; $cuda_include = ""; $cuda_library = ""; -$cuda_libs = "-Wl,-rpath -Wl,\$\$ORIGIN/ -lcudart_static -lrt"; +$cuda_libs = "-Wl,-rpath -Wl,\$\$ORIGIN/ -lcudart -lrt"; @cuda_cc = (); @cuda_cu = ('msmpot_cuda.cu', 'msmpot_cuda_latcut.cu', @@ -1052,15 +1046,15 @@ ####################### $mpi_defines = "-DVMDMPI "; ## Argonne MPICH -$mpi_dir = "/usr/lib64/mpich"; -$mpi_include = "-I/usr/include/mpich-x86_64"; -$mpi_library = "-L$mpi_dir/lib"; -$mpi_libs = "-lmpich"; +#$mpi_dir = "/usr"; +#$mpi_include = "-I/usr/include"; +#$mpi_library = "-L$mpi_dir/lib"; +#$mpi_libs = "-lmpicxx -lmpi"; ## OpenMPI -# $mpi_dir = "/usr/lib64/openmpi"; -# $mpi_include = "-I/usr/include/openmpi-x86_64"; -# $mpi_library = "-L$mpi_dir/lib"; -# $mpi_libs = "-lmpi"; +$mpi_dir = "/usr"; +$mpi_include = "-I/usr/include"; +$mpi_library = "-L$mpi_dir/lib/openmpi"; +$mpi_libs = "-lmpi_cxx -lmpi"; ## OSU MVAPICH # $mpi_dir = "/usr/mpi/gcc/mvapich-1.0.0"; # $mpi_include = "-I$mpi_dir/include"; @@ -1201,7 +1195,7 @@ # $liboptix_dir = "/usr/local/encap/NVIDIA-OptiX-SDK-5.0.1-linux64"; # $liboptix_dir = "/usr/local/encap/NVIDIA-OptiX-SDK-5.1.0-linux64"; # $liboptix_dir = "/usr/local/encap/NVIDIA-OptiX-SDK-6.0.0-linux64"; -$liboptix_dir = "/usr/local/encap/NVIDIA-OptiX-SDK-6.5.0-linux64"; +$liboptix_dir = "/opt/optix"; # $liboptix_dir = "/usr/local/encap/NVIDIA-OptiX-SDK-7.0.0-linux64"; # NCSA Blue Waters @@ -1314,7 +1308,7 @@ $libospray2_dir = "/usr/local/ospray-2.1.1.x86_64.linux"; $libospray2_include = "-I$libospray2_dir/include -I$libospray2_dir/ospray/include "; $libospray2_library = "-L$libospray2_dir/lib "; - $libospray2_libs = "-lospray -lospcommon -lembree3 -ltbb -ltbbmalloc "; + $libospray2_libs = "-lospray -lembree3 -ltbb -ltbbmalloc "; } # Both OptiX and OSPRay renderers use the Tachyon glwin code, @@ -1650,16 +1644,16 @@ $stock_numpy_library_dir=$ENV{"NUMPY_LIBRARY_DIR"} || "$conda_root/lib/python-3.7/site-packages/numpy/core/include"; $python_libs = "-fno-lto -lpython3.7m -lpthread"; } else { -# $stock_python_include_dir=$ENV{"PYTHON_INCLUDE_DIR"} || "/usr/local/include"; -# $stock_python_library_dir=$ENV{"PYTHON_LIBRARY_DIR"} || "/usr/local/lib"; - $stock_python_include_dir=$ENV{"PYTHON_INCLUDE_DIR"} || "$vmd_library_dir/python/lib_$config_arch/include/python2.5"; - $stock_python_library_dir=$ENV{"PYTHON_LIBRARY_DIR"} || "$vmd_library_dir/python/lib_$config_arch/lib/python2.5/config"; - -# $stock_numpy_include_dir=$ENV{"NUMPY_INCLUDE_DIR"} || "/usr/local/include"; -# $stock_numpy_library_dir=$ENV{"NUMPY_LIBRARY_DIR"} || "/usr/local/lib"; - $stock_numpy_include_dir=$ENV{"NUMPY_INCLUDE_DIR"} || "$vmd_library_dir/numpy/lib_$config_arch/include"; - $stock_numpy_library_dir=$ENV{"NUMPY_LIBRARY_DIR"} || "$vmd_library_dir/python/lib_$config_arch/lib/python2.5/site-packages/numpy/core/include"; - $python_libs = "-lpython2.5 -lpthread"; + $stock_python_include_dir=$ENV{"PYTHON_INCLUDE_DIR"} || "/usr/include/python3.11"; + $stock_python_library_dir=$ENV{"PYTHON_LIBRARY_DIR"} || "/usr/lib/python3.11/config-3.11-x86_64-linux-gnu"; +# $stock_python_include_dir=$ENV{"PYTHON_INCLUDE_DIR"} || "$vmd_library_dir/python/lib_$config_arch/include/python2.5"; +# $stock_python_library_dir=$ENV{"PYTHON_LIBRARY_DIR"} || "$vmd_library_dir/python/lib_$config_arch/lib/python2.5/config"; + + $stock_numpy_include_dir=$ENV{"NUMPY_INCLUDE_DIR"} || "/usr/lib/python3.11/site-packages/numpy/core/include/numpy"; + $stock_numpy_library_dir=$ENV{"NUMPY_LIBRARY_DIR"} || "/usr/lib/python3.11/site-packages/numpy/core/include"; +# $stock_numpy_include_dir=$ENV{"NUMPY_INCLUDE_DIR"} || "$vmd_library_dir/numpy/lib_$config_arch/include"; +# $stock_numpy_library_dir=$ENV{"NUMPY_LIBRARY_DIR"} || "$vmd_library_dir/python/lib_$config_arch/lib/python2.5/site-packages/numpy/core/include"; + $python_libs = "-lpython3.11 -lpthread"; } $python_defines = "-DVMDPYTHON"; @@ -2559,9 +2553,9 @@ # for compiling with g++: $arch_cc = "gcc"; $arch_ccpp = "g++"; - $arch_opt_flag = "-m64 -fno-for-scope -Wno-deprecated -Wall -Wno-unknown-pragmas -O6 -ffast-math"; + $arch_opt_flag = "-Ofast -march=native"; $arch_depend_flag = "-MM"; - $arch_copts = "-m64 -Wall -Wno-unknown-pragmas -O6 -ffast-math"; + $arch_copts = "-Ofast -march=native"; # so far only STATIC version tested if ($config_static) { @@ -2573,7 +2567,7 @@ if ($config_cuda) { $arch_nvccflags .= " --machine 64 -O3 $cuda_include"; - $cuda_library = "-L/usr/local/cuda-10.2/lib64"; + $cuda_library = "-L/opt/cuda/lib64"; } $arch_lex = "flex"; # has problems with vendor lex @@ -2605,13 +2599,13 @@ if ($config_arch eq "LINUXARM64") { - $tcl_libs = "-ltcl8.5"; - if ($config_tk) { $tcl_libs = "-ltk8.5 -lX11 " . $tcl_libs; } + $tcl_libs = "-ltcl"; + if ($config_tk) { $tcl_libs = "-ltk -lX11 " . $tcl_libs; } $vmd_libs = "$tcl_libs -lz"; $arch_nvcc = "/usr/local/cuda/bin/nvcc"; $arch_nvccflags = "--ptxas-options=-v " . - "-gencode arch=compute_30,code=compute_30 " . + "-gencode arch=compute_35,code=compute_35 " . "-gencode arch=compute_70,code=compute_70 " . "--ftz=true "; $cuda_library = "-L/usr/local/cuda/lib64"; @@ -2635,11 +2629,7 @@ $arch_nvcc = "/usr/local/cuda-5.5/bin/nvcc"; $arch_nvccflags = "--ptxas-options=-v " . - "-gencode arch=compute_20,code=sm_20 " . - "-gencode arch=compute_30,code=sm_30 " . "-gencode arch=compute_35,code=sm_35 " . - "-gencode arch=compute_20,code=compute_20 " . - "-gencode arch=compute_30,code=compute_30 " . "--ftz=true "; $cuda_library = "-L/usr/local/cuda/lib"; $arch_cc = "cc";