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<div dir="auto">Hello
<div dir="auto">Try with CC=nvc, nvcc is the cuda compiler </div>
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<div class="gmail_extra"><br>
<div class="gmail_quote">Il 28 giu 2024 4:20 PM, sjang@sejong.edu ha scritto:<br type="attribution">
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">Hi all,</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">I am new to QE. I am trying to install QE with GPU. I installed nvidia hpc_sdk v.24.5 for this on</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">/opt/nvidia/hpc_sdk/Linux_x86_64/24.5</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">My gpu is Geforce RTX 3080 (Ampere architecture I suppose).</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black"> </span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">After successful (?) configure command, I made "make all" and I got following error.</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">To me, it seems nvcc compiler doesn’t take '-gpu=cc80,cuda12.4' option. </span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black"> </span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">In fact,</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">$ which nvcc</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">/opt/nvidia/hpc_sdk/Linux_x86_64/2024/cuda/12.4/bin/nvcc</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">$ nvcc -gpu=cc80,cuda12.4</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">nvcc fatal : Unknown option '-gpu=cc80,cuda12.4'</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black"> </span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">I might be wrong though.</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black"> </span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">Any advice or help will be greatly apprecited.</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">Thank you very much in advance.</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">SJ</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black"> </span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">$make all</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">make[1]: Entering directory `/home/sjang/install/qe-7.3.1/UtilXlib'</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">/opt/nvidia/hpc_sdk/Linux_x86_64/24.5/comm_libs/12.4/openmpi4/openmpi-4.1.5/bin/mpif90 -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__DFTI -D__MPI
-D__SCALAPACK -cuda -gpu=cc80,cuda12.4 -I/home/sjang/install/qe-7.3.1//external/devxlib/src -I/home/sjang/install/qe-7.3.1//external/devxlib/include -acc -I/home/sjang/install/qe-7.3.1//external/devxlib/src -I. -I/home/sjang/install/qe-7.3.1//include -I/usr/local/intel/compilers_and_libraries_2020.4.304/linux/mkl/include
-I. -c parallel_include.f90</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">/opt/nvidia/hpc_sdk/Linux_x86_64/24.5/comm_libs/12.4/openmpi4/openmpi-4.1.5/bin/mpif90 -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__DFTI -D__MPI
-D__SCALAPACK -cuda -gpu=cc80,cuda12.4 -I/home/sjang/install/qe-7.3.1//external/devxlib/src -I/home/sjang/install/qe-7.3.1//external/devxlib/include -acc -I/home/sjang/install/qe-7.3.1//external/devxlib/src -I. -I/home/sjang/install/qe-7.3.1//include -I/usr/local/intel/compilers_and_libraries_2020.4.304/linux/mkl/include
-I. -c util_param.f90</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">/opt/nvidia/hpc_sdk/Linux_x86_64/24.5/comm_libs/12.4/openmpi4/openmpi-4.1.5/bin/mpif90 -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__DFTI -D__MPI
-D__SCALAPACK -cuda -gpu=cc80,cuda12.4 -I/home/sjang/install/qe-7.3.1//external/devxlib/src -I/home/sjang/install/qe-7.3.1//external/devxlib/include -acc -I/home/sjang/install/qe-7.3.1//external/devxlib/src -I. -I/home/sjang/install/qe-7.3.1//include -I/usr/local/intel/compilers_and_libraries_2020.4.304/linux/mkl/include
-I. -c clib_wrappers.f90</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">/opt/nvidia/hpc_sdk/Linux_x86_64/24.5/comm_libs/12.4/openmpi4/openmpi-4.1.5/bin/mpif90 -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__DFTI -D__MPI
-D__SCALAPACK -cuda -gpu=cc80,cuda12.4 -I/home/sjang/install/qe-7.3.1//external/devxlib/src -I/home/sjang/install/qe-7.3.1//external/devxlib/include -acc -I/home/sjang/install/qe-7.3.1//external/devxlib/src -I. -I/home/sjang/install/qe-7.3.1//include -I/usr/local/intel/compilers_and_libraries_2020.4.304/linux/mkl/include
-I. -c nvtx_wrapper.f90</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">/opt/nvidia/hpc_sdk/Linux_x86_64/24.5/comm_libs/12.4/openmpi4/openmpi-4.1.5/bin/mpif90 -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA -D__DFTI -D__MPI
-D__SCALAPACK -cuda -gpu=cc80,cuda12.4 -I/home/sjang/install/qe-7.3.1//external/devxlib/src -I/home/sjang/install/qe-7.3.1//external/devxlib/include -acc -I/home/sjang/install/qe-7.3.1//external/devxlib/src -I. -I/home/sjang/install/qe-7.3.1//include -I/usr/local/intel/compilers_and_libraries_2020.4.304/linux/mkl/include
-I. -c clocks_handler.f90</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">nvcc -O3 -D__PGI -D__CUDA -D__DFTI -D__MPI -D__SCALAPACK -I. -I/home/sjang/install/qe-7.3.1//include -I/usr/local/intel/compilers_and_libraries_2020.4.304/linux/mkl/include
-gpu=cc80,cuda12.4 -acc -c cptimer.c</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">nvcc fatal : Unknown option '-gpu=cc80,cuda12.4'</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">make[1]: *** [cptimer.o] Error 1</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">make[1]: Leaving directory `/home/sjang/install/qe-7.3.1/UtilXlib'</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">make: *** [libutil] Error 1</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black"> </span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">--------------------------------------------------------------------------------------------------</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">Before ‘make all’ command, this is my configure command and resulting log</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black"> </span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">$echo $NVHPC_CUDA_HOME</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">/opt/nvidia/hpc_sdk/Linux_x86_64/2024/cuda/12.4</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black"> </span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">$./configure F90=nvfortran MPIF90=/opt/nvidia/hpc_sdk/Linux_x86_64/24.5/comm_libs/12.4/openmpi4/openmpi-4.1.5/bin/mpif90 CC=nvcc CXX=nvc++ --with-cuda=$NVHPC_CUDA_HOME
--prefix=$HOME/QE --with-cuda-cc=80 --with-cuda-runtime=12.4</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black"> </span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">….</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">….</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">all dependencies updated successfully</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">checking build system type... x86_64-pc-linux-gnu</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">checking ARCH... x86_64</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">checking setting AR... ... ar</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">checking setting ARFLAGS... ... ruv</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">checking whether the Fortran compiler works... yes</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">checking for Fortran compiler default output file name... a.out</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">checking for suffix of executables...</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">checking whether we are cross compiling... no</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">checking for suffix of object files... o</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">checking whether we are using the GNU Fortran compiler... no</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">checking whether /opt/nvidia/hpc_sdk/Linux_x86_64/24.5/compilers/bin/nvfortran accepts -g... yes</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">checking for Fortran flag to compile .f90 files... none</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">checking for /opt/nvidia/hpc_sdk/Linux_x86_64/24.5/comm_libs/12.4/openmpi4/openmpi-4.1.5/bin/mpif90... no</span></p>
<p class="MsoNormal" align="left" style="text-align:left; text-autospace:ideograph-other; vertical-align:baseline; word-break:keep-all">
<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">checking whether we are using the GNU Fortran compiler... no</span></p>
<p class="MsoNormal" align="left" style="text-align:left; text-autospace:ideograph-other; vertical-align:baseline; word-break:keep-all">
<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">checking whether accepts -g... no</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">configure: WARNING: MPIF90 not found: using MPIF90 anyway</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">checking version of /opt/nvidia/hpc_sdk/Linux_x86_64/24.5/comm_libs/12.4/openmpi4/openmpi-4.1.5/bin/mpif90... nvfortran 24.5-1</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">configure: WARNING: Check whether user-supplied F90 is consistent with MPIF90 !!!</span></p>
<p class="MsoNormal" align="left" style="text-align:left; text-autospace:ideograph-other; vertical-align:baseline; word-break:keep-all">
<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">setting F90... nvfortran</span></p>
<p class="MsoNormal" align="left" style="text-align:left; text-autospace:ideograph-other; vertical-align:baseline; word-break:keep-all">
<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">setting MPIF90... /opt/nvidia/hpc_sdk/Linux_x86_64/24.5/comm_libs/12.4/openmpi4/openmpi-4.1.5/bin/mpif90</span></p>
<p class="MsoNormal" align="left" style="text-align:left; text-autospace:ideograph-other; vertical-align:baseline; word-break:keep-all">
<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">checking whether we are using the GNU C compiler... yes</span></p>
<p class="MsoNormal" align="left" style="text-align:left; text-autospace:ideograph-other; vertical-align:baseline; word-break:keep-all">
<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">checking whether nvcc accepts -g... yes</span></p>
<p class="MsoNormal" align="left" style="text-align:left; text-autospace:ideograph-other; vertical-align:baseline; word-break:keep-all">
<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">checking for nvcc option to accept ISO C89... none needed</span></p>
<p class="MsoNormal" align="left" style="text-align:left; text-autospace:ideograph-other; vertical-align:baseline; word-break:keep-all">
<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">setting CC... nvcc</span></p>
<p class="MsoNormal" align="left" style="text-align:left; text-autospace:ideograph-other; vertical-align:baseline; word-break:keep-all">
<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">setting CFLAGS... -O3</span></p>
<p class="MsoNormal" align="left" style="text-align:left; text-autospace:ideograph-other; vertical-align:baseline; word-break:keep-all">
<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">using F90... nvfortran</span></p>
<p class="MsoNormal" align="left" style="text-align:left; text-autospace:ideograph-other; vertical-align:baseline; word-break:keep-all">
<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">setting FFLAGS... -fast</span></p>
<p class="MsoNormal" align="left" style="text-align:left; text-autospace:ideograph-other; vertical-align:baseline; word-break:keep-all">
<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">setting F90FLAGS... -fast -Mcache_align -Mpreprocess -Mlarge_arrays</span></p>
<p class="MsoNormal" align="left" style="text-align:left; text-autospace:ideograph-other; vertical-align:baseline; word-break:keep-all">
<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">setting FFLAGS_NOOPT... -O0</span></p>
<p class="MsoNormal" align="left" style="text-align:left; text-autospace:ideograph-other; vertical-align:baseline; word-break:keep-all">
<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">setting FFLAGS_NOMAIN... -Mnomain</span></p>
<p class="MsoNormal" align="left" style="text-align:left; text-autospace:ideograph-other; vertical-align:baseline; word-break:keep-all">
<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">setting CPP... cpp</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">setting CPPFLAGS... -P -traditional -Uvector</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">setting LD... /opt/nvidia/hpc_sdk/Linux_x86_64/24.5/comm_libs/12.4/openmpi4/openmpi-4.1.5/bin/mpif90</span></p>
<p class="MsoNormal" align="left" style="text-align:left; text-autospace:ideograph-other; vertical-align:baseline; word-break:keep-all">
<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">setting LDFLAGS...</span></p>
<p class="MsoNormal" align="left" style="text-align:left; text-autospace:ideograph-other; vertical-align:baseline; word-break:keep-all">
<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">checking whether Fortran compiler accepts -cuda -gpu=cuda12.4... yes</span></p>
<p class="MsoNormal" align="left" style="text-align:left; text-autospace:ideograph-other; vertical-align:baseline; word-break:keep-all">
<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">checking whether make sets $(MAKE)... yes</span></p>
<p class="MsoNormal" align="left" style="text-align:left; text-autospace:ideograph-other; vertical-align:baseline; word-break:keep-all">
<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">checking whether Fortran files must be preprocessed... no</span></p>
<p class="MsoNormal" align="left" style="text-align:left; text-autospace:ideograph-other; vertical-align:baseline; word-break:keep-all">
<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">checking for library containing dgemm... -lmkl_intel_lp64</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">setting BLAS_LIBS... -lmkl_intel_lp64 -lmkl_sequential -lmkl_core</span></p>
<p class="MsoNormal" align="left" style="text-align:left; text-autospace:ideograph-other; vertical-align:baseline; word-break:keep-all">
<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">checking FFT...</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">checking MASS...</span></p>
<p class="MsoNormal" align="left" style="text-align:left; text-autospace:ideograph-other; vertical-align:baseline; word-break:keep-all">
<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">checking for library containing mpi_init... none required</span></p>
<p class="MsoNormal" align="left" style="text-align:left; text-autospace:ideograph-other; vertical-align:baseline; word-break:keep-all">
<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">checking for library containing pdgemr2d... no</span></p>
<p class="MsoNormal" align="left" style="text-align:left; text-autospace:ideograph-other; vertical-align:baseline; word-break:keep-all">
<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">checking for library containing pdgemr2d... -lmkl_scalapack_lp64</span></p>
<p class="MsoNormal" align="left" style="text-align:left; text-autospace:ideograph-other; vertical-align:baseline; word-break:keep-all">
<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">checking ELPA...</span></p>
<p class="MsoNormal" align="left" style="text-align:left; text-autospace:ideograph-other; vertical-align:baseline; word-break:keep-all">
<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">checking for Environ... not used</span></p>
<p class="MsoNormal" align="left" style="text-align:left; text-autospace:ideograph-other; vertical-align:baseline; word-break:keep-all">
<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">checking if legacy plugins are enabled ... no</span></p>
<p class="MsoNormal" align="left" style="text-align:left; text-autospace:ideograph-other; vertical-align:baseline; word-break:keep-all">
<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">checking for ranlib... ranlib</span></p>
<p class="MsoNormal" align="left" style="text-align:left; text-autospace:ideograph-other; vertical-align:baseline; word-break:keep-all">
<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">checking for wget... wget -O</span></p>
<p class="MsoNormal" align="left" style="text-align:left; text-autospace:ideograph-other; vertical-align:baseline; word-break:keep-all">
<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">setting WGET... wget -O</span></p>
<p class="MsoNormal" align="left" style="text-align:left; text-autospace:ideograph-other; vertical-align:baseline; word-break:keep-all">
<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">checking for git... git</span></p>
<p class="MsoNormal" align="left" style="text-align:left; text-autospace:ideograph-other; vertical-align:baseline; word-break:keep-all">
<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">setting DFLAGS... -D__PGI -D__CUDA -D__DFTI -D__MPI -D__SCALAPACK</span></p>
<p class="MsoNormal" align="left" style="text-align:left; text-autospace:ideograph-other; vertical-align:baseline; word-break:keep-all">
<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">setting IFLAGS... -I. -I$(TOPDIR)/include -I/usr/local/intel/compilers_and_libraries_2020.4.304/linux/mkl/include</span></p>
<p class="MsoNormal" align="left" style="text-align:left; text-autospace:ideograph-other; vertical-align:baseline; word-break:keep-all">
<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">configure: creating ./config.status</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">config.status: creating install/make_lapack.inc</span></p>
<p class="MsoNormal" align="left" style="text-align:left; text-autospace:ideograph-other; vertical-align:baseline; word-break:keep-all">
<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">config.status: creating include/configure.h</span></p>
<p class="MsoNormal" align="left" style="text-align:left; text-autospace:ideograph-other; vertical-align:baseline; word-break:keep-all">
<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">config.status: creating make.inc</span></p>
<p class="MsoNormal" align="left" style="text-align:left; text-autospace:ideograph-other; vertical-align:baseline; word-break:keep-all">
<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">config.status: creating configure.msg</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">config.status: creating install/make_wannier90.inc</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">--------------------------------------------------------------------</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">ESPRESSO can take advantage of several optimized numerical libraries</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">(essl, fftw, mkl...). This configure script attempts to find them,</span></p>
<p class="MsoNormal" align="left" style="text-align:left; text-autospace:ideograph-other; vertical-align:baseline; word-break:keep-all">
<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">but may fail if they have been installed in non-standard locations.</span></p>
<p class="MsoNormal" align="left" style="text-align:left; text-autospace:ideograph-other; vertical-align:baseline; word-break:keep-all">
<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">If a required library is not found, the local copy will be compiled.</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black"> </span></p>
<p class="MsoNormal" align="left" style="text-align:left; text-autospace:ideograph-other; vertical-align:baseline; word-break:keep-all">
<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">The following libraries have been found:</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black"> BLAS_LIBS= -lmkl_intel_lp64 -lmkl_sequential -lmkl_core</span></p>
<p class="MsoNormal" align="left" style="text-align:left; text-autospace:ideograph-other; vertical-align:baseline; word-break:keep-all">
<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black"> LAPACK_LIBS=</span></p>
<p class="MsoNormal" align="left" style="text-align:left; text-autospace:ideograph-other; vertical-align:baseline; word-break:keep-all">
<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black"> SCALAPACK_LIBS=-lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64</span></p>
<p class="MsoNormal" align="left" style="text-align:left; text-autospace:ideograph-other; vertical-align:baseline; word-break:keep-all">
<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black"> FFT_LIBS=</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black"> </span></p>
<p class="MsoNormal" align="left" style="text-align:left; text-autospace:ideograph-other; vertical-align:baseline; word-break:keep-all">
<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">Please check if this is what you expect.</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black"> </span></p>
<p class="MsoNormal" align="left" style="text-align:left; text-autospace:ideograph-other; vertical-align:baseline; word-break:keep-all">
<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">If any libraries are missing, you may specify a list of directories</span></p>
<p class="MsoNormal" align="left" style="text-align:left; text-autospace:ideograph-other; vertical-align:baseline; word-break:keep-all">
<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">to search and retry, as follows:</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black"> ./configure LIBDIRS="list of directories, separated by spaces"</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black"> </span></p>
<p class="MsoNormal" align="left" style="text-align:left; text-autospace:ideograph-other; vertical-align:baseline; word-break:keep-all">
<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">Parallel environment detected successfully.\</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">Configured for compilation of parallel executables.</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black"> </span></p>
<p class="MsoNormal" align="left" style="text-align:left; text-autospace:ideograph-other; vertical-align:baseline; word-break:keep-all">
<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">For more info, read the ESPRESSO User's Guide (Doc/users-guide.tex).</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">--------------------------------------------------------------------</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">configure: success</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black"> </span></p>
<p class="MsoNormal" align="left" style="text-align:left; text-autospace:ideograph-other; vertical-align:baseline; word-break:keep-all">
<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black"> </span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">--------------------------------------------------------------------------------------------------</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">Here is my PATH info</span></p>
<p class="MsoNormal" align="left" style="text-align:left; text-autospace:ideograph-other; vertical-align:baseline; word-break:keep-all">
<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black"> </span></p>
<p class="MsoNormal" align="left" style="text-align:left; text-autospace:ideograph-other; vertical-align:baseline; word-break:keep-all">
<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">echo $PATH<br>
/opt/nvidia/hpc_sdk/Linux_x86_64/24.5/compilers/extras/qd/bin:/opt/nvidia/hpc_sdk/Linux_x86_64/24.5/cuda/bin:/opt/nvidia/hpc_sdk/Linux_x86_64/2024/cuda/12.4/bin:/opt/nvidia/hpc_sdk/Linux_x86_64/24.5/comm_libs/mpi/bin:/opt/nvidia/hpc_sdk/Linux_x86_64/24.5/compilers/bin:/home/sjang/software/xdrfile/bin:/home/sjang/software/plumed272_intel/bin:/usr/local/mpi/intel19/openmpi-3.1.6/bin:/home/sjang/software/GMX2021_plumed272_intel/bin:/home/sjang/vmd/bin:/home/sjang/software/packmol:/home/sjang/software/rosetta_src_2021.16.61629_bundle/main/source/bin:/home/sjang/g16/g16/bsd:/home/sjang/g16/g16:/usr/local/intel/compilers_and_libraries_2020.4.304/linux/bin/intel64:/usr/local/intel/compilers_and_libraries_2020.4.304/linux/bin:/usr/local/intel/compilers_and_libraries_2020.4.304/linux/mpi/intel64/libfabric/bin:/usr/local/intel/compilers_and_libraries_2020.4.304/linux/mpi/intel64/bin:/usr/local/intel/debugger_2020/gdb/intel64/bin:/opt/rh/devtoolset-9/root/usr/bin:/usr/local/anaconda/3/2021.05/bin:/usr/local/anaconda/3/2021.05/condabin:/opt/nvidia/hpc_sdk/Linux_x86_64/2024/cuda/12.4/bin:/usr/lib64/qt-3.3/bin:/usr/torque/sbin:/usr/torque/bin:/opt/pbs/sbin:/opt/pbs/bin:/usr/local/jspcmds:.:/home/my_uer_name:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/opt/dell/srvadmin/bin</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black"> </span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black"> </span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">--------------------------------------------------------------------------------------------------</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">Here is my LD_LIBRARY_PATH info</span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black"> </span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">echo $LD_LIBRARY_PATH </span></p>
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<span lang="EN-US" style="font-size:12.0pt; font-family:"Calibri",sans-serif; color:black">/opt/nvidia/hpc_sdk/Linux_x86_64/24.5/comm_libs/nvshmem/lib:/opt/nvidia/hpc_sdk/Linux_x86_64/24.5/comm_libs/nccl/lib:/opt/nvidia/hpc_sdk/Linux_x86_64/24.5/math_libs/lib64:/opt/nvidia/hpc_sdk/Linux_x86_64/24.5/compilers/lib:/opt/nvidia/hpc_sdk/Linux_x86_64/24.5/compilers/extras/qd/lib:/opt/nvidia/hpc_sdk/Linux_x86_64/24.5/cuda/extras/CUPTI/lib64:/opt/nvidia/hpc_sdk/Linux_x86_64/24.5/cuda/lib64:/opt/nvidia/hpc_sdk/Linux_x86_64/2024/cuda/12.4/extras/CUPTI/lib64:/opt/nvidia/hpc_sdk/Linux_x86_64/2024/cuda/12.4/lib64:/opt/nvidia/hpc_sdk/Linux_x86_64/24.5/math_libs:/usr/local/lib:/home/sjang/software/xdrfile/lib:/home/sjang/software/plumed272_intel/lib:/usr/local/mpi/intel19/openmpi-3.1.6/lib:/usr/local/intel/compilers_and_libraries_2020.4.304/linux/compiler/lib/intel64_lin:/usr/local/intel/compilers_and_libraries_2020.4.304/linux/mpi/intel64/libfabric/lib:/usr/local/intel/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib/release:/usr/local/intel/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib:/usr/local/intel/compilers_and_libraries_2020.4.304/linux/ipp/lib/intel64:/usr/local/intel/compilers_and_libraries_2020.4.304/linux/mkl/lib/intel64_lin:/usr/local/intel/compilers_and_libraries_2020.4.304/linux/tbb/lib/intel64/gcc4.8:/usr/local/intel/debugger_2020/python/intel64/lib:/usr/local/intel/debugger_2020/libipt/intel64/lib:/usr/local/intel/compilers_and_libraries_2020.4.304/linux/daal/lib/intel64_lin:/usr/local/intel/compilers_and_libraries_2020.4.304/linux/daal/../tbb/lib/intel64_lin/gcc4.4:/usr/local/intel/compilers_and_libraries_2020.4.304/linux/daal/../tbb/lib/intel64_lin/gcc4.8:/opt/rh/devtoolset-9/root/usr/lib64:/opt/rh/devtoolset-9/root/usr/lib:/opt/rh/devtoolset-9/root/usr/lib64/dyninst:/opt/rh/devtoolset-9/root/usr/lib/dyninst:/opt/nvidia/hpc_sdk/Linux_x86_64/2024/cuda/12.4/extras/CUPTI/lib64:/opt/nvidia/hpc_sdk/Linux_x86_64/2024/cuda/12.4/lib64:/home/sjang/g16/gv/lib</span></p>
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