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--- 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";
|