<div dir="ltr"><div>Thank you, I didn't realize the other howto page had more detailed CUDA instructions. This is the arch file that generates the error above:</div><div> </div><div style="background-color: rgb(250, 250, 250); border-color: rgb(187, 187, 187); border-style: solid; border-width: 1px; overflow-wrap: break-word;" class="prettyprint"><code class="prettyprint"><div class="subprettyprint">CC = cc CPP = FC = gfortran LD = gfortran AR = ar -r CPPFLAGS = DFLAGS = -D__FFTSG FCFLAGS = -O2 -fopenmp -funroll-loops -ftree-vectorize -ffree-form $(DFLAGS) LDFLAGS = $(FCFLAGS) LIBS = -llapack -lblas NVCC = "/cygdrive/c/Program Files/NVIDIA GPU Computing Toolkit/CUDA/v10.2/bin/nvcc" DFLAGS += -D__ACC -D__DBCSR_ACC -D__PW_CUDA LIBS += -lcudart -lcublas -lcufft -lnvrtc </div></code></div><div> </div><div>Based on the more detailed instructions, I revised the arch file to the following, but still get the 'Cannot open source file' error</div><div> </div><div style="background-color: rgb(250, 250, 250); border-color: rgb(187, 187, 187); border-style: solid; border-width: 1px; overflow-wrap: break-word;" class="prettyprint"><code class="prettyprint"><div class="subprettyprint">CC = cc CPP = FC = gfortran LD = gfortran AR = ar -r CPPFLAGS = DFLAGS = -D__FFTSG FCFLAGS = -O2 -fopenmp -funroll-loops -ftree-vectorize -ffree-form $(DFLAGS) LDFLAGS = $(FCFLAGS) LIBS = -llapack -lblas NVCC = "/cygdrive/c/Program Files/NVIDIA GPU Computing Toolkit/CUDA/v10.2/bin/nvcc" DFLAGS += -D__ACC -D__DBCSR_ACC -D__PW_CUDA -D_HAS_PATCHED_CUFFT_70 LIBS += -lcudart -lcublas -lcufft -lnvrtc -lstdc++ -lcuda NVFLAGS = --std=c++11 -arch=compute_50 -code=sm_50 -O3 </div></code></div> <div> </div> On Thursday, March 19, 2020 at 12:32:52 AM UTC-7, Fabian Ducry wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><div>Here are more detailed instructions</div><div><a href="https://github.com/cp2k/cp2k/blob/master/INSTALL.md#2j-cuda-optional-improved-performance-on-gpu-systems" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fgithub.com%2Fcp2k%2Fcp2k%2Fblob%2Fmaster%2FINSTALL.md%232j-cuda-optional-improved-performance-on-gpu-systems\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHk0uw31qD8u0WRQCjofjZ8SL_BhQ';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fgithub.com%2Fcp2k%2Fcp2k%2Fblob%2Fmaster%2FINSTALL.md%232j-cuda-optional-improved-performance-on-gpu-systems\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHk0uw31qD8u0WRQCjofjZ8SL_BhQ';return true;">cuda-optional-improved-performance-on-gpu-systems</a></div><div>I don't know if that helps. </div><div> </div><div>Could you post the arch file? </div><div> </div><div> </div></div></blockquote></div>