Hi all,<div><br /></div><div>I'm trying to build CP2K with cmake, and I'm running into some trouble. The compile and install of DBCSR and CP2K go fine, but often calculations will segfault in the middle of execution. This happens in cp_fm_diag::cp_fm_syevd_base (cp_fm_diag.F:609) then in MKL (see image for full stacktrace)</div><div><img alt="Screenshot 2024-08-13 at 4.43.00 PM.png" width="534px" height="321px" src="cid:1ded0fe5-3a4e-432d-86ba-f336dc4c0285" /><br /></div><div>Reason: address not mapped to object (attempt to access invalid address)<br /></div><div><br /></div><div>This occurs with MKL versions 2020.1, 2022.2.0, and 2024.0 as well as CP2K version 2023.21, 2024.1, and 2024.2. I have tried many things and must be missing something someone better equipped might be able to help me with. I've removed all dependencies but dbcsr to help isolate the issue.</div><div>Here is my installation script for the two packages on Princeton's Della cluster:</div><div><br /></div><div><div style="color: rgb(211, 175, 134); font-family: Menlo, Monaco, "Courier New", monospace; font-size: 12px; line-height: 18px; white-space: pre;"><div style="background-color: rgb(34, 26, 15);"><span style="color: rgb(138, 177, 176);">module</span> <span style="color: rgb(136, 155, 74);">purge</span></div><div style="background-color: rgb(34, 26, 15);"><span style="color: rgb(138, 177, 176);">module</span> <span style="color: rgb(136, 155, 74);">load</span> <span style="color: rgb(136, 155, 74);">cudatoolkit/11.7</span></div><div style="background-color: rgb(34, 26, 15);"><span style="color: rgb(138, 177, 176);">module</span> <span style="color: rgb(136, 155, 74);">load</span> <span style="color: rgb(136, 155, 74);">gcc/8</span></div><div style="background-color: rgb(34, 26, 15);"><span style="color: rgb(138, 177, 176);">module</span> <span style="color: rgb(136, 155, 74);">load</span> <span style="color: rgb(136, 155, 74);">openmpi/gcc/4.1.0</span></div><div style="background-color: rgb(34, 26, 15);"><span style="color: rgb(138, 177, 176);">module</span> <span style="color: rgb(136, 155, 74);">load</span> <span style="color: rgb(136, 155, 74);">fftw/gcc/openmpi-4.1.0/3.3.9</span></div><div style="background-color: rgb(34, 26, 15);"><span style="color: rgb(138, 177, 176);">module</span> <span style="color: rgb(136, 155, 74);">load</span> <span style="color: rgb(136, 155, 74);">gsl/2.6</span></div><div style="background-color: rgb(34, 26, 15);"><span style="color: rgb(138, 177, 176);">module</span> <span style="color: rgb(136, 155, 74);">load</span> <span style="color: rgb(136, 155, 74);">hdf5/gcc/openmpi-4.1.0/1.10.6</span></div><div style="background-color: rgb(34, 26, 15);"><span style="color: rgb(138, 177, 176);">module</span> <span style="color: rgb(136, 155, 74);">load</span> <span style="color: rgb(136, 155, 74);">intel-mkl/2020.1</span></div><div style="background-color: rgb(34, 26, 15);"><span style="color: rgb(136, 155, 74);"><br /></span></div><div><div style="line-height: 18px;"><div style="background-color: rgb(34, 26, 15);"><span style="color: rgb(220, 57, 88);">CP2K_DIR</span>=<span style="color: rgb(136, 155, 74);">/scratch/gpfs/DGRAVES/cp2k-2</span></div><div style="background-color: rgb(34, 26, 15);"><span style="color: rgb(220, 57, 88);">INSTALL_DIR</span>=<span style="color: rgb(220, 57, 88);">$CP2K_DIR</span><span style="color: rgb(136, 155, 74);">/install</span></div><div style="background-color: rgb(34, 26, 15);"><span style="color: rgb(152, 103, 106);">export</span> <span style="color: rgb(220, 57, 88);">CMAKE_PREFIX_PATH</span>=<span style="color: rgb(220, 57, 88);">$CMAKE_PREFIX_PATH</span>:<span style="color: rgb(220, 57, 88);">$INSTALL_DIR</span></div><span style="background-color: rgb(34, 26, 15);"><br /></span><div style="background-color: rgb(34, 26, 15);"><span style="color: rgb(126, 96, 44);">cd</span> <span style="color: rgb(220, 57, 88);">$CP2K_DIR</span></div><div style="background-color: rgb(34, 26, 15);"><span style="color: rgb(220, 57, 88);"><br /></span></div><div><div style="line-height: 18px;"><div style="background-color: rgb(34, 26, 15);"><span style="color: rgb(220, 57, 88);">FYPP_VERSION</span>=<span style="color: rgb(136, 155, 74);">3.2</span></div><div style="background-color: rgb(34, 26, 15);"><span style="color: rgb(138, 177, 176);">wget</span> <span style="color: rgb(136, 155, 74);">https://github.com/aradi/fypp/archive/refs/tags/</span>${<span style="color: rgb(220, 57, 88);">FYPP_VERSION</span>}<span style="color: rgb(136, 155, 74);">.tar.gz</span></div><div style="background-color: rgb(34, 26, 15);"><span style="color: rgb(138, 177, 176);">tar</span> <span style="color: rgb(247, 154, 50);">-xzf</span> ${<span style="color: rgb(220, 57, 88);">FYPP_VERSION</span>}<span style="color: rgb(136, 155, 74);">.tar.gz</span></div><div style="background-color: rgb(34, 26, 15);"><span style="color: rgb(138, 177, 176);">mv</span> <span style="color: rgb(136, 155, 74);">fypp-</span>${<span style="color: rgb(220, 57, 88);">FYPP_VERSION</span>} <span style="color: rgb(136, 155, 74);">fypp</span></div><div style="background-color: rgb(34, 26, 15);"><span style="color: rgb(152, 103, 106);">export</span> <span style="color: rgb(220, 57, 88);">PATH</span>=<span style="color: rgb(220, 57, 88);">$PATH</span>:<span style="color: rgb(220, 57, 88);">$CP2K_DIR</span>/<span style="color: rgb(220, 57, 88);">fypp</span>/<span style="color: rgb(220, 57, 88);">bin</span></div><span style="background-color: rgb(34, 26, 15);"><br /></span><div style="background-color: rgb(34, 26, 15);"><span style="color: rgb(220, 57, 88);">DBCSR_VERSION</span>=<span style="color: rgb(136, 155, 74);">2.7.0</span></div><div style="background-color: rgb(34, 26, 15);"><span style="color: rgb(138, 177, 176);">wget</span> <span style="color: rgb(136, 155, 74);">https://github.com/cp2k/dbcsr/archive/refs/tags/v</span>${<span style="color: rgb(220, 57, 88);">DBCSR_VERSION</span>}<span style="color: rgb(136, 155, 74);">.tar.gz</span></div><div style="background-color: rgb(34, 26, 15);"><span style="color: rgb(138, 177, 176);">tar</span> <span style="color: rgb(247, 154, 50);">-xzf</span> <span style="color: rgb(136, 155, 74);">v</span>${<span style="color: rgb(220, 57, 88);">DBCSR_VERSION</span>}<span style="color: rgb(136, 155, 74);">.tar.gz</span></div><div style="background-color: rgb(34, 26, 15);"><span style="color: rgb(138, 177, 176);">mv</span> <span style="color: rgb(136, 155, 74);">dbcsr-</span>${<span style="color: rgb(220, 57, 88);">DBCSR_VERSION</span>} <span style="color: rgb(136, 155, 74);">dbcsr</span></div><div style="background-color: rgb(34, 26, 15);"><span style="color: rgb(126, 96, 44);">cd</span> <span style="color: rgb(136, 155, 74);">dbcsr</span></div><div style="background-color: rgb(34, 26, 15);"><span style="color: rgb(138, 177, 176);">mkdir</span> <span style="color: rgb(136, 155, 74);">build</span></div><div style="background-color: rgb(34, 26, 15);"><span style="color: rgb(126, 96, 44);">cd</span> <span style="color: rgb(136, 155, 74);">build</span></div><div style="background-color: rgb(34, 26, 15);"><span style="color: rgb(138, 177, 176);">cmake</span> <span style="color: rgb(126, 96, 44);">\</span></div><div style="background-color: rgb(34, 26, 15);"> <span style="color: rgb(247, 154, 50);">-DUSE_MPI=ON</span> <span style="color: rgb(126, 96, 44);">\</span></div><div style="background-color: rgb(34, 26, 15);"> <span style="color: rgb(247, 154, 50);">-DUSE_OPENMP=ON</span> <span style="color: rgb(126, 96, 44);">\</span></div><div style="background-color: rgb(34, 26, 15);"> <span style="color: rgb(247, 154, 50);">-DUSE_ACCEL=cuda</span> <span style="color: rgb(126, 96, 44);">\</span></div><div style="background-color: rgb(34, 26, 15);"> <span style="color: rgb(247, 154, 50);">-DWITH_GPU=A100</span> <span style="color: rgb(126, 96, 44);">\</span></div><div style="background-color: rgb(34, 26, 15);"> <span style="color: rgb(247, 154, 50);">-DCMAKE_INSTALL_PREFIX=</span><span style="color: rgb(220, 57, 88);">$INSTALL_DIR</span> <span style="color: rgb(126, 96, 44);">\</span></div><div style="background-color: rgb(34, 26, 15);"> <span style="color: rgb(136, 155, 74);">..</span></div><div style="background-color: rgb(34, 26, 15);"><span style="color: rgb(138, 177, 176);">make</span> <span style="color: rgb(247, 154, 50);">-j</span> <span style="color: rgb(247, 154, 50);">16</span></div><div style="background-color: rgb(34, 26, 15);"><span style="color: rgb(138, 177, 176);">make</span> <span style="color: rgb(136, 155, 74);">install</span></div><div style="background-color: rgb(34, 26, 15);"><span style="color: rgb(136, 155, 74);"><br /></span></div><div style="background-color: rgb(34, 26, 15);"><div><span style="color: rgb(126, 96, 44);">cd</span> <span style="color: rgb(220, 57, 88);">$CP2K_DIR</span></div><br /></div><div><div style="line-height: 18px;"><div style="background-color: rgb(34, 26, 15);"><span style="color: rgb(220, 57, 88);">CP2K_VERSION</span>=<span style="color: rgb(136, 155, 74);">2024.2</span></div><div style="background-color: rgb(34, 26, 15);"><span style="color: rgb(138, 177, 176);">git</span> <span style="color: rgb(136, 155, 74);">clone</span> <span style="color: rgb(247, 154, 50);">-b</span> <span style="color: rgb(136, 155, 74);">support/v</span>${<span style="color: rgb(220, 57, 88);">CP2K_VERSION</span>} <span style="color: rgb(247, 154, 50);">--recursive</span> <span style="color: rgb(136, 155, 74);">https://github.com/cp2k/cp2k.git</span> <span style="color: rgb(136, 155, 74);">cp2k</span></div><div style="background-color: rgb(34, 26, 15);"><span style="color: rgb(126, 96, 44);">cd</span> <span style="color: rgb(136, 155, 74);">cp2k</span></div><div style="background-color: rgb(34, 26, 15);"><span style="color: rgb(136, 155, 74);"><br /></span></div><div><div style="line-height: 18px;"><div style="background-color: rgb(34, 26, 15);"><span style="color: rgb(138, 177, 176);">cmake</span> <span style="color: rgb(247, 154, 50);">-S</span> <span style="color: rgb(136, 155, 74);">.</span> <span style="color: rgb(247, 154, 50);">-B</span> <span style="color: rgb(136, 155, 74);">build</span> <span style="color: rgb(126, 96, 44);">\</span></div><div style="background-color: rgb(34, 26, 15);"> <span style="color: rgb(247, 154, 50);">-DCMAKE_BUILD_TYPE=Release</span> <span style="color: rgb(126, 96, 44);">\</span></div><div style="background-color: rgb(34, 26, 15);"> <span style="color: rgb(247, 154, 50);">-DCP2K_USE_SIRIUS=OFF</span> <span style="color: rgb(126, 96, 44);">\</span></div><div style="background-color: rgb(34, 26, 15);"> <span style="color: rgb(247, 154, 50);">-DCP2K_USE_LIBINT2=OFF</span> <span style="color: rgb(126, 96, 44);">\</span></div><div style="background-color: rgb(34, 26, 15);"> <span style="color: rgb(247, 154, 50);">-DCP2K_USE_LIBXC=OFF</span> <span style="color: rgb(126, 96, 44);">\</span></div><div style="background-color: rgb(34, 26, 15);"> <span style="color: rgb(247, 154, 50);">-DCP2K_USE_SPGLIB=OFF</span> <span style="color: rgb(126, 96, 44);">\</span></div><div style="background-color: rgb(34, 26, 15);"> <span style="color: rgb(247, 154, 50);">-DCP2K_USE_ELPA=OFF</span> <span style="color: rgb(126, 96, 44);">\</span></div><div style="background-color: rgb(34, 26, 15);"> <span style="color: rgb(247, 154, 50);">-DCP2K_USE_SPLA=OFF</span> <span style="color: rgb(126, 96, 44);">\</span></div><div style="background-color: rgb(34, 26, 15);"> <span style="color: rgb(247, 154, 50);">-DCP2K_USE_ACCEL=CUDA</span> <span style="color: rgb(126, 96, 44);">\</span></div><div style="background-color: rgb(34, 26, 15);"> <span style="color: rgb(247, 154, 50);">-DCP2K_WITH_GPU=A100</span> <span style="color: rgb(126, 96, 44);">\</span></div><div style="background-color: rgb(34, 26, 15);"> <span style="color: rgb(247, 154, 50);">-DCP2K_BLAS_VENDOR=MKL</span> <span style="color: rgb(126, 96, 44);">\</span></div><div style="background-color: rgb(34, 26, 15);"> <span style="color: rgb(247, 154, 50);">-DCP2K_SCALAPACK_VENDOR=MKL</span> <span style="color: rgb(126, 96, 44);">\</span></div><div style="background-color: rgb(34, 26, 15);"> <span style="color: rgb(247, 154, 50);">-DCMAKE_INSTALL_PREFIX=</span><span style="color: rgb(220, 57, 88);">$INSTALL_DIR</span> <span style="color: rgb(126, 96, 44);">\</span></div><div style="background-color: rgb(34, 26, 15);"> <span style="color: rgb(136, 155, 74);">.</span></div><div style="background-color: rgb(34, 26, 15);"><span style="color: rgb(136, 155, 74);"><br /></span></div><div style="background-color: rgb(34, 26, 15);"><span style="color: rgb(136, 155, 74);"><br /></span></div><div><span style="color: rgba(0, 0, 0, 0.87); font-family: Roboto, RobotoDraft, Helvetica, Arial, sans-serif; font-size: 14px; white-space: normal; background-color: white;"><br /></span></div><div><span style="color: rgba(0, 0, 0, 0.87); font-family: Roboto, RobotoDraft, Helvetica, Arial, sans-serif; font-size: 14px; white-space: normal; background-color: white;">If anyone can provide any guidance, I would be greatly appreciative.</span></div><div><span style="color: rgba(0, 0, 0, 0.87); font-family: Roboto, RobotoDraft, Helvetica, Arial, sans-serif; font-size: 14px; white-space: normal; background-color: white;"><br /></span></div><div><span style="color: rgba(0, 0, 0, 0.87); font-family: Roboto, RobotoDraft, Helvetica, Arial, sans-serif; font-size: 14px; white-space: normal; background-color: white;">Best regards,</span></div><div><span style="color: rgba(0, 0, 0, 0.87); font-family: Roboto, RobotoDraft, Helvetica, Arial, sans-serif; font-size: 14px; white-space: normal; background-color: white;">Jack Draney</span></div></div></div></div></div></div></div></div></div></div></div>
<p></p>
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