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update /compile-vasp-m1-mac post to sync with gist
update deps, update oss.yml
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| Original file line number | Diff line number | Diff line change |
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| title: Compile VASP on M1 Mac | ||
| date: 2022-03-28 | ||
| cover: | ||
| img: compile-vasp-m1-mac.svg | ||
| img: compiling-vasp-m1-mac.svg | ||
| tags: | ||
| - Guide | ||
| - Fortran | ||
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| > This post started out [as a gist](https://gist.github.com/janosh/a484f3842b600b60cd575440e99455c0). There's some Q&A there that may be useful. | ||
| **Courtesy of Alex Ganose [@utf](https://github.com/utf) with additions from yours truly [@janosh](https://github.com/janosh).** | ||
| **Written by Alex Ganose [@utf](https://github.com/utf) and Janosh Riebesell [@janosh](https://github.com/janosh). Last updated on 2024-03-30.** | ||
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| 1. Install Xcode command line tools | ||
| Follow these steps to compile VASP on an M1 Mac: | ||
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| 1. Install Xcode command line tools: | ||
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| ```sh | ||
| xcode-select --install | ||
| ``` | ||
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| 2. Install gcc, OpenMPI and OpenMP using homebrew | ||
| 2. Install dependencies using Homebrew: | ||
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| ```sh | ||
| brew install gcc openmpi scalapack fftw qd openblas | ||
| ``` | ||
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| Consider appending `hdf5` if you want to compile [VASP with HDF5 support][vasp-hdf5]. | ||
| Optionally, add `hdf5` for [HDF5 support in VASP][vasp-hdf5]. | ||
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| 3. Compile VASP | ||
| 3. Compile VASP: | ||
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| These instructions are for VASP 6.3.0; they should be transferable to other versions of VASP but the variable names may be different | ||
| These instructions are for VASP 6.4.1 but should work with minor adjustments for other versions. | ||
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| ```sh | ||
| cd /path/to/vasp-6.x.y | ||
| cp arch/makefile.include.gnu_omp makefile.include | ||
| ``` | ||
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| Then edit `makefile.include` as follows: | ||
| Edit `makefile.include` in the VASP `src` directory: | ||
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| - Add the following to CPP_OPTIONS: | ||
| - Add to `CPP_OPTIONS`: | ||
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| ```make | ||
| -D_OPENMP \ | ||
| -Dqd_emulate | ||
| ``` | ||
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| - Change all instances of `gcc` to `gcc-11` and `g++` to `g++-11` | ||
| - Change all instances of `gcc` to `gcc-13` and `g++` to `g++-13` | ||
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| - Add the following lines after `LLIBS = -lstdc++`. This is necessary to emulate quad precision. | ||
| - Add after `LLIBS = -lstdc++` to emulate quad precision: | ||
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| ```make | ||
| QD ?= /opt/homebrew/ | ||
| LLIBS += -L$(QD)/lib -lqdmod -lqd | ||
| INCS += -I$(QD)/include/qd | ||
| QD ?= /opt/homebrew/ | ||
| LLIBS += -L$(QD)/lib -lqdmod -lqd | ||
| INCS += -I$(QD)/include/qd | ||
| ``` | ||
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| - Set `SCALAPACK_ROOT ?= /opt/homebrew` | ||
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| INCS += -I$(HDF5_ROOT)/include | ||
| ``` | ||
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| - Append `getshmem.o` to `OBJECTS_LIB` in `makefile.include` ([VASP wiki](https://www.vasp.at/wiki/index.php/Shared_memory)) | ||
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| ```diff | ||
| - OBJECTS_LIB = linpack_double.o | ||
| + OBJECTS_LIB = linpack_double.o getshmem.o | ||
| ``` | ||
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| - In `src/parser/makefile`, change (as noted by [@zhuligs](https://gist.github.com/janosh/a484f3842b600b60cd575440e99455c0?permalink_comment_id=4323518#gistcomment-4323518)): | ||
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| ```diff | ||
| - ar vq libparser.a $(CPPOBJ_PARS) $(COBJ_PARS) locproj.tab.h | ||
| + ar vq libparser.a $(CPPOBJ_PARS) $(COBJ_PARS) | ||
| ``` | ||
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| Do not replace the tab at the beginning of the line with spaces! | ||
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| - In `src/lib/getshmem.c`, add the line `#define SHM_NORESERVE 0` ([VASP forum](https://www.vasp.at/forum/viewtopic.php?t=15106)): | ||
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| ```c | ||
| /*output: shmem id | ||
| */ | ||
| #define SHM_NORESERVE 0 // this line was added | ||
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| void getshmem_C(size_t _size, int *_id) | ||
| ``` | ||
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| - In `makefile.include`, update the parser section ([VASP forum](https://www.vasp.at/forum/viewtopic.php?f=2&t=17477)): | ||
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| ```diff | ||
| # For the parser library | ||
| CXX_PARS = g++-13 | ||
| - LLIBS = -lstdc++ | ||
| + LIBS += parser | ||
| + LLIBS = -Lparser -lparser -lstdc++ | ||
| QD ?= /opt/homebrew | ||
| LLIBS += -L$(QD)/lib -lqdmod -lqd | ||
| INCS += -I$(QD)/include/qd | ||
| ``` | ||
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| 4. Finally, run: | ||
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| ```sh | ||
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| > Fatal Error: `string.mod` not found | ||
| If successful, the VASP binaries will be in `src/bin`. Test with `make test`. | ||
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| ## Last Tested on 2024-03-30 | ||
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| Confirmed working with VASP 6.4.1 on M1 Pro with Sonoma 14.2.1 and `[email protected]`. | ||
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| ## Resulting `makefile.include` with all modifications | ||
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| See `makefile.include` below. | ||
| See [`makefile.include`](https://gist.github.com/janosh/a484f3842b600b60cd575440e99455c0#file-makefile-include). | ||
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| ## Benchmarking | ||
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