CP2K is a popular quantum chemistry software that provides limited/prototype support for GPU acceleration using OpenCL, but would be interested in expanding if there are users interested in using it: https://www.cp2k.org/dev:todo Running CP2K with OpenCL results in: input.cl:54:12: error: call to 'atom_cmpxchg' is ambiguous /usr/local/include/clc/cl_khr_global_int32_base_atomics/atom_cmpxchg.h:1:29: note: candidate function /usr/local/include/clc/cl_khr_global_int32_base_atomics/atom_cmpxchg.h:2:38: note: candidate function /usr/local/include/clc/cl_khr_local_int32_base_atomics/atom_cmpxchg.h:1:29: note: candidate function /usr/local/include/clc/cl_khr_local_int32_base_atomics/atom_cmpxchg.h:2:38: note: candidate function @@@@@@@@@ END BUILD-DATA, SIZE=466 @@@@@@@@@ Error in: clCreateKernel -46 Error in: clSetKernelArg(0) -48 Error in: clSetKernelArg(1) -48 Error in: clSetKernelArg(2) -48 Error in: clSetKernelArg(3) -48 Error in: clEnqueueNDRangeKernel -48 CL user error: clEnqueueFillBuffer() requires OpenCL version 1.2 or greater. 9835 OPENCL RT Error line: 552, ERROR_CODE: -30 ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ acc_devmem_setzero: failed * * | * * O/| * * /| | * * / \ acc/acc_devmem.F:423 * ******************************************************************************* ===== Routine Calling Stack ===== 8 dbcsr_mm_accdrv_process 7 cannon_multiply_low_multrec 6 cannon_multiply_low 5 dbcsr_mm_cannon_multiply 4 test_multiplies_multiproc 3 dbcsr_run_tests 2 lib_test 1 CP2K
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