diff --git a/src/nequip_unittest.F b/src/nequip_unittest.F index 952414bccf..31b604e53d 100644 --- a/src/nequip_unittest.F +++ b/src/nequip_unittest.F @@ -21,6 +21,10 @@ PROGRAM nequip_unittest IMPLICIT NONE +#if !defined(__LIBTORCH) + WRITE (*, *) "CP2K compiled without the Torch library - skipping NequIP unittest." + +#else CHARACTER(LEN=default_path_length) :: filename, cutoff_str, nequip_version REAL(dp) :: cutoff @@ -42,103 +46,103 @@ PROGRAM nequip_unittest NULLIFY (total_energy, atomic_energy, forces) ! A box with 32 water molecules. - pos = RESHAPE([ & - 42.886169670000001, -0.055681660000000001, 38.329161120000002, & - 34.202588720000001, -0.6185484, 37.365568080000003, & - 30.080392589999999, -2.0124176500000002, 36.480796079999998, & - 28.705791179999999, -2.6880392799999999, 36.602098329999997, & - 36.24794267, -0.51634849000000005, 34.492359610000001, & - 37.696472460000003, -0.041087279999999997, 35.014073510000003, & - 27.760669979999999, 7.4854206000000003, 33.927691950000003, & - 28.816099959999999, 6.49857774, 34.21636084, & - 37.157637200000003, 9.0188280800000005, 31.926581209999998, & - 38.606381650000003, 9.5820079600000003, 32.343597279999997, & - 34.303195930000001, 2.2195014400000002, 45.988045190000001, & - 33.244413940000001, 1.30253325, 46.469842720000003, & - 38.728617479999997, -5.0541897699999998, 26.074396839999999, & - 38.348392150000002, -6.2832846900000003, 26.986725310000001, & - 32.864252090000001, 3.20606327, 30.897116, & - 31.290408809999999, 3.0871834699999998, 30.62739775, & - 33.751986969999997, -3.13832624, 39.672760769999996, & - 34.664297990000001, -3.66438591, 38.646602719999997, & - 42.717321439999999, 5.1246883700000003, 32.588340119999998, & - 41.56274552, 5.5893544000000004, 33.417490280000003, & - 32.428380089999997, 9.1182520999999994, 30.54776786, & - 32.6432407, 10.77068308, 30.48427787, & - 31.484867080000001, 4.6777144699999997, 37.395719499999998, & - 32.317188299999998, -6.2287496200000003, 36.467186439999999, & - 26.662134099999999, 3.1708123800000001, 35.682014649999999, & - 26.52713675, 1.60390403, 35.488348299999998, & - 32.023823659999998, 16.918208029999999, 31.688356989999999, & - 31.400657970000001, 7.0315610800000004, 30.239455469999999, & - 33.52642531, -3.5594808100000002, 34.26368308, & - 34.640485550000001, -3.26538336, 35.497148240000001, & - 40.056437510000002, -0.30543864999999998, 29.831207429999999, & - 39.478446419999997, -1.09483146, 38.310114040000002, & - 39.704076149999999, 1.9584631400000001, 33.390237599999999, & - 38.333857080000001, 2.69671781, 42.92619457, & - 40.182045549999998, -7.2199289499999999, 27.658039049999999, & - 39.320443179999998, -8.4564252700000004, 28.13196589, & - 36.38769637, 8.8117085900000003, 38.354536240000002, & - 36.320563759999999, 9.0063075799999996, 36.752600139999998, & - 29.999158309999999, -5.5637817500000004, 33.929505059999997, & - 30.772854550000002, -5.0385870199999996, 35.199806719999998, & - 40.059251779999997, 6.3305279499999996, 28.257946189999998, & - 40.239836089999997, 5.1745923999999999, 29.29629568, & - 26.33209111, 2.4393638599999998, 33.565386850000003, & - 26.960697119999999, 1.2711078899999999, 32.592388440000001, & - 34.837269769999999, -0.47227084000000003, 30.382436200000001, & - 35.396881370000003, -1.92684834, 30.308183759999999, & - 32.121760719999997, -0.73334299000000003, 36.510438299999997, & - 32.218084349999998, 7.8454304099999996, 35.667196779999998, & - 36.37809987, -4.3048878799999999, 36.4539793, & - 35.811927560000001, -3.00139282, 27.034893759999999, & - 29.645249140000001, 1.0652123600000001, 35.714365399999998, & - 30.379465499999998, -0.066814650000000003, 34.988246869999998, & - 34.21493366, -1.65591205, 33.887643709999999, & - 34.784243549999999, -1.0252141100000001, 32.503483260000003, & - 40.464995450000004, 1.14678254, 31.307350320000001, & - 41.326246990000001, 0.65508034999999998, 32.455588290000001, & - 29.02108599, 3.5038194900000001, 39.90877029, & - 29.494542689999999, 3.7276637300000002, 41.376613800000001, & - 34.135966400000001, -6.7533422300000003, 32.356841029999998, & - 34.954657009999998, -5.7704242399999996, 31.45710669, & - 33.253235689999997, 1.5268048299999999, 44.056217189999998, & - 33.793166939999999, 0.50146325999999997, 43.059759010000001, & - 36.820540960000002, 2.6214681999999998, 40.683400659999997, & - 37.555270669999999, 1.56498329, 39.76489351, & - 43.209908720000001, -0.062845650000000003, 47.25931559, & - 29.394058350000002, -2.3133019500000001, 37.140788360000002, & - 36.741570840000001, -0.083871000000000001, 35.259178339999998, & - 27.94247769, 6.7622961500000001, 34.564838440000003, & - 37.681265600000003, 9.4216399800000001, 32.647864349999999, & - 33.317129080000001, 2.0951401700000001, 45.872226509999997, & - 37.995135589999997, 4.3611431200000004, 26.55718199, & - 32.182467090000003, 2.6611503399999998, 30.457724819999999, & - 34.653801209999997, -3.4374573100000001, 39.588924570000003, & - 42.292983370000002, 5.9471069500000002, 32.846099549999998, & - 32.960469009999997, 9.9050313200000009, 30.158730670000001, & - 31.42818866, -5.8338304000000001, 36.673874359999999, & - 26.05637308, 2.4973869199999998, 35.348687040000002, & - 32.033492709999997, 17.325228939999999, 30.811601379999999, & - 33.825218239999998, -2.9520949600000002, 35.022046070000002, & - 39.456998159999998, -0.30727594000000003, 38.934782900000002, & - 29.48467089, 2.8692561099999998, 43.006186839999998, & - 39.286418410000003, -7.62061031, 27.627114779999999, & - 35.879750280000003, 8.6515870800000005, 37.522173430000002, & - 30.358254389999999, -4.7607656800000004, 34.335564570000003, & - 40.709895690000003, 5.8331250199999998, 28.755837589999999, & - 26.717908300000001, 2.2415138300000002, 32.657729799999998, & - 35.658925619999998, -0.99689035000000004, 30.574953059999999, & - 31.585160200000001, -1.31218042, 35.901110940000002, & - 35.548938669999998, -3.9056138900000001, 26.821449000000001, & - 29.565661609999999, 0.46817945999999999, 34.967071199999999, & - 34.76151282, -0.95696802000000003, 33.489136729999998, & - 40.485340669999999, 0.40236209000000001, 31.94254162, & - 29.672828979999998, 4.0134825300000001, 40.450578, & - 34.127228619999997, -5.8796882899999998, 31.892542299999999, & - 33.116888420000002, 1.2338084899999999, 43.112771199999997, & - 37.199699350000003, 2.5049007099999998, 39.791712660000002], shape=[3, natoms]) + pos = RESHAPE(REAL([ & + 42.8861696_dp, -0.0556816_dp, 38.3291611_dp, & + 34.2025887_dp, -0.6185484_dp, 37.3655680_dp, & + 30.0803925_dp, -2.0124176_dp, 36.4807960_dp, & + 28.7057911_dp, -2.6880392_dp, 36.6020983_dp, & + 36.2479426_dp, -0.5163484_dp, 34.4923596_dp, & + 37.6964724_dp, -0.0410872_dp, 35.0140735_dp, & + 27.7606699_dp, 7.4854206_dp, 33.9276919_dp, & + 28.8160999_dp, 6.4985777_dp, 34.2163608_dp, & + 37.1576372_dp, 9.0188280_dp, 31.9265812_dp, & + 38.6063816_dp, 9.5820079_dp, 32.3435972_dp, & + 34.3031959_dp, 2.2195014_dp, 45.9880451_dp, & + 33.2444139_dp, 1.3025332_dp, 46.4698427_dp, & + 38.7286174_dp, -5.0541897_dp, 26.0743968_dp, & + 38.3483921_dp, -6.2832846_dp, 26.9867253_dp, & + 32.8642520_dp, 3.2060632_dp, 30.8971160_dp, & + 31.2904088_dp, 3.0871834_dp, 30.6273977_dp, & + 33.7519869_dp, -3.1383262_dp, 39.6727607_dp, & + 34.6642979_dp, -3.6643859_dp, 38.6466027_dp, & + 42.7173214_dp, 5.1246883_dp, 32.5883401_dp, & + 41.5627455_dp, 5.5893544_dp, 33.4174902_dp, & + 32.4283800_dp, 9.1182520_dp, 30.5477678_dp, & + 32.6432407_dp, 10.770683_dp, 30.4842778_dp, & + 31.4848670_dp, 4.6777144_dp, 37.3957194_dp, & + 32.3171882_dp, -6.2287496_dp, 36.4671864_dp, & + 26.6621340_dp, 3.1708123_dp, 35.6820146_dp, & + 26.5271367_dp, 1.6039040_dp, 35.4883482_dp, & + 32.0238236_dp, 16.918208_dp, 31.6883569_dp, & + 31.4006579_dp, 7.0315610_dp, 30.2394554_dp, & + 33.5264253_dp, -3.5594808_dp, 34.2636830_dp, & + 34.6404855_dp, -3.2653833_dp, 35.4971482_dp, & + 40.0564375_dp, -0.3054386_dp, 29.8312074_dp, & + 39.4784464_dp, -1.0948314_dp, 38.3101140_dp, & + 39.7040761_dp, 1.9584631_dp, 33.3902375_dp, & + 38.3338570_dp, 2.6967178_dp, 42.9261945_dp, & + 40.1820455_dp, -7.2199289_dp, 27.6580390_dp, & + 39.3204431_dp, -8.4564252_dp, 28.1319658_dp, & + 36.3876963_dp, 8.8117085_dp, 38.3545362_dp, & + 36.3205637_dp, 9.0063075_dp, 36.7526001_dp, & + 29.9991583_dp, -5.5637817_dp, 33.9295050_dp, & + 30.7728545_dp, -5.0385870_dp, 35.1998067_dp, & + 40.0592517_dp, 6.3305279_dp, 28.2579461_dp, & + 40.2398360_dp, 5.1745923_dp, 29.2962956_dp, & + 26.3320911_dp, 2.4393638_dp, 33.5653868_dp, & + 26.9606971_dp, 1.2711078_dp, 32.5923884_dp, & + 34.8372697_dp, -0.4722708_dp, 30.3824362_dp, & + 35.3968813_dp, -1.9268483_dp, 30.3081837_dp, & + 32.1217607_dp, -0.7333429_dp, 36.5104382_dp, & + 32.2180843_dp, 7.8454304_dp, 35.6671967_dp, & + 36.3780998_dp, -4.3048878_dp, 36.4539793_dp, & + 35.8119275_dp, -3.0013928_dp, 27.0348937_dp, & + 29.6452491_dp, 1.0652123_dp, 35.7143653_dp, & + 30.3794654_dp, -0.0668146_dp, 34.9882468_dp, & + 34.2149336_dp, -1.6559120_dp, 33.8876437_dp, & + 34.7842435_dp, -1.0252141_dp, 32.5034832_dp, & + 40.4649954_dp, 1.1467825_dp, 31.3073503_dp, & + 41.3262469_dp, 0.6550803_dp, 32.4555882_dp, & + 29.0210859_dp, 3.5038194_dp, 39.9087702_dp, & + 29.4945426_dp, 3.7276637_dp, 41.3766138_dp, & + 34.1359664_dp, -6.7533422_dp, 32.3568410_dp, & + 34.9546570_dp, -5.7704242_dp, 31.4571066_dp, & + 33.2532356_dp, 1.5268048_dp, 44.0562171_dp, & + 33.7931669_dp, 0.5014632_dp, 43.0597590_dp, & + 36.8205409_dp, 2.6214681_dp, 40.6834006_dp, & + 37.5552706_dp, 1.5649832_dp, 39.7648935_dp, & + 43.2099087_dp, -0.0628456_dp, 47.2593155_dp, & + 29.3940583_dp, -2.3133019_dp, 37.1407883_dp, & + 36.7415708_dp, -0.0838710_dp, 35.2591783_dp, & + 27.9424776_dp, 6.7622961_dp, 34.5648384_dp, & + 37.6812656_dp, 9.4216399_dp, 32.6478643_dp, & + 33.3171290_dp, 2.0951401_dp, 45.8722265_dp, & + 37.9951355_dp, 4.3611431_dp, 26.5571819_dp, & + 32.1824670_dp, 2.6611503_dp, 30.4577248_dp, & + 34.6538012_dp, -3.4374573_dp, 39.5889245_dp, & + 42.2929833_dp, 5.9471069_dp, 32.8460995_dp, & + 32.9604690_dp, 9.9050313_dp, 30.1587306_dp, & + 31.4281886_dp, -5.8338304_dp, 36.6738743_dp, & + 26.0563730_dp, 2.4973869_dp, 35.3486870_dp, & + 32.0334927_dp, 17.3252289_dp, 30.8116013_dp, & + 33.8252182_dp, -2.9520949_dp, 35.0220460_dp, & + 39.4569981_dp, -0.3072759_dp, 38.9347829_dp, & + 29.4846708_dp, 2.8692561_dp, 43.0061868_dp, & + 39.2864184_dp, -7.6206103_dp, 27.6271147_dp, & + 35.8797502_dp, 8.6515870_dp, 37.5221734_dp, & + 30.3582543_dp, -4.7607656_dp, 34.3355645_dp, & + 40.7098956_dp, 5.8331250_dp, 28.7558375_dp, & + 26.7179083_dp, 2.2415138_dp, 32.6577297_dp, & + 35.6589256_dp, -0.9968903_dp, 30.5749530_dp, & + 31.5851602_dp, -1.3121804_dp, 35.9011109_dp, & + 35.5489386_dp, -3.9056138_dp, 26.8214490_dp, & + 29.5656616_dp, 0.4681794_dp, 34.9670711_dp, & + 34.7615128_dp, -0.9569680_dp, 33.4891367_dp, & + 40.4853406_dp, 0.4023620_dp, 31.9425416_dp, & + 29.6728289_dp, 4.0134825_dp, 40.4505780_dp, & + 34.1272286_dp, -5.8796882_dp, 31.8925999_dp, & + 33.1168884_dp, 1.2338084_dp, 43.1127997_dp, & + 37.1996993_dp, 2.5049007_dp, 39.7917126_dp], kind=sp), shape=[3, natoms]) cell(1, :) = [9.85_dp, 0.0_dp, 0.0_dp] cell(2, :) = [0.0_dp, 9.85_dp, 0.0_dp] @@ -149,7 +153,6 @@ PROGRAM nequip_unittest atom_types(:64) = 0 ! Hydrogen atom_types(65:) = 1 ! Oxygen -#if defined(__LIBTORCH) filename = discover_file('NequIP/water.pth') WRITE (*, *) "Loading NequIP model from: "//TRIM(filename) CALL torch_model_load(model, filename) @@ -179,7 +182,7 @@ PROGRAM nequip_unittest CALL torch_dict_get(outputs, "atomic_energy", atomic_energy) CALL torch_dict_get(outputs, "forces", forces) WRITE (*, *) "Total Energy: ", total_energy(1, 1) - CPASSERT(ABS(-14985.61621 - total_energy(1, 1)) < 1e-3) + CPASSERT(ABS(-14985.61621_dp - REAL(total_energy(1, 1), kind=dp)) < 1e-3_dp) CALL torch_dict_release(inputs) CALL torch_dict_release(outputs) @@ -187,9 +190,6 @@ PROGRAM nequip_unittest DEALLOCATE (edge_index, edge_cell_shift, total_energy, atomic_energy, forces) WRITE (*, *) "NequIP unittest was successfully :-)" -#else - WRITE (*, *) "CP2K compiled without the Torch library - skipping NequIP unittest." -#endif CONTAINS @@ -230,4 +230,6 @@ CONTAINS END DO END SUBROUTINE neighbor_search +#endif + END PROGRAM nequip_unittest diff --git a/src/torch_api.F b/src/torch_api.F index b3032e1c96..c6a7397dc5 100644 --- a/src/torch_api.F +++ b/src/torch_api.F @@ -99,6 +99,9 @@ CONTAINS source=source) #else CPABORT("CP2K compiled without the Torch library.") + MARK_USED(dict) + MARK_USED(key) + MARK_USED(source) #endif END SUBROUTINE torch_dict_insert_${typename}$_${ndims}$d @@ -147,6 +150,9 @@ CONTAINS CALL C_F_POINTER(dest_c, dest, shape=sizes_f) #else CPABORT("CP2K compiled without the Torch library.") + MARK_USED(dict) + MARK_USED(key) + MARK_USED(dest) #endif END SUBROUTINE torch_dict_get_${typename}$_${ndims}$d @@ -173,6 +179,7 @@ CONTAINS CPASSERT(C_ASSOCIATED(dict%c_ptr)) #else CPABORT("CP2K was compiled without Torch library.") + MARK_USED(dict) #endif END SUBROUTINE torch_dict_create @@ -196,6 +203,7 @@ CONTAINS dict%c_ptr = C_NULL_PTR #else CPABORT("CP2K was compiled without Torch library.") + MARK_USED(dict) #endif END SUBROUTINE torch_dict_release @@ -221,6 +229,8 @@ CONTAINS CPASSERT(C_ASSOCIATED(model%c_ptr)) #else CPABORT("CP2K was compiled without Torch library.") + MARK_USED(model) + MARK_USED(filename) #endif END SUBROUTINE torch_model_load @@ -251,6 +261,9 @@ CONTAINS outputs=outputs%c_ptr) #else CPABORT("CP2K was compiled without Torch library.") + MARK_USED(model) + MARK_USED(inputs) + MARK_USED(outputs) #endif END SUBROUTINE torch_model_eval @@ -274,6 +287,7 @@ CONTAINS model%c_ptr = C_NULL_PTR #else CPABORT("CP2K was compiled without Torch library.") + MARK_USED(model) #endif END SUBROUTINE torch_model_release @@ -323,6 +337,9 @@ CONTAINS DEALLOCATE (content_f) ! Was allocated on the C side. #else CPABORT("CP2K was compiled without Torch library.") + MARK_USED(filename) + MARK_USED(key) + MARK_USED(res) #endif END FUNCTION torch_model_read_metadata diff --git a/tools/conventions/conventions.supp b/tools/conventions/conventions.supp index 5affd282ea..7e4f7f756d 100644 --- a/tools/conventions/conventions.supp +++ b/tools/conventions/conventions.supp @@ -123,6 +123,7 @@ message_passing.fypp: Rank mismatch between actual argument at (1) and actual ar message_passing.fypp: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/COMPLEX(4)). mltfftsg_tools.F: Found WRITE statement with hardcoded unit in "ctrig" mode_selective.F: Found READ with unchecked STAT in "bfgs_guess" +nequip_unittest.F: Found WRITE statement with hardcoded unit in "nequip_unittest" pao_param_exp.F: Found lossy conversion real_4_r8 without KIND argument in "zheevd_wrapper" parallel_gemm_api.F: Found CALL cp_fm_gemm in procedure "parallel_gemm_fm" parallel_rng_types_unittest.F: Found WRITE statement with hardcoded unit in "dump_reload_check" diff --git a/tools/docker/Dockerfile.test_arm64-psmp b/tools/docker/Dockerfile.test_arm64-psmp index 359d2ba330..fe891e01a2 100644 --- a/tools/docker/Dockerfile.test_arm64-psmp +++ b/tools/docker/Dockerfile.test_arm64-psmp @@ -24,6 +24,7 @@ RUN ./install_cp2k_toolchain.sh \ --install-all \ --with-gcc=system \ --with-libxsmm=no \ + --with-libtorch=no \ --dry-run # Dry-run leaves behind config files for the followup install scripts. diff --git a/tools/docker/generate_dockerfiles.py b/tools/docker/generate_dockerfiles.py index 0be8b4f745..78d77bddbe 100755 --- a/tools/docker/generate_dockerfiles.py +++ b/tools/docker/generate_dockerfiles.py @@ -62,7 +62,13 @@ def main() -> None: f.write(regtest("ssmp")) with OutputFile("Dockerfile.test_arm64-psmp", args.check) as f: - f.write(toolchain_full(base_image="arm64v8/ubuntu:22.04", with_libxsmm="no")) + f.write( + toolchain_full( + base_image="arm64v8/ubuntu:22.04", + with_libxsmm="no", + with_libtorch="no", + ) + ) f.write(regtest("psmp")) with OutputFile(f"Dockerfile.test_performance", args.check) as f: diff --git a/tools/toolchain/install_cp2k_toolchain.sh b/tools/toolchain/install_cp2k_toolchain.sh index ee37088595..2525c18a9e 100755 --- a/tools/toolchain/install_cp2k_toolchain.sh +++ b/tools/toolchain/install_cp2k_toolchain.sh @@ -218,6 +218,8 @@ The --with-PKG options follow the rules: Default = install --with-libvori Enable libvori for the Voronoi integration (and the BQB compressed trajectory format) Default = install + --with-libtorch Enable libtorch the machine learning framework needed for NequIP. + Default = no FURTHER INSTRUCTIONS @@ -255,7 +257,7 @@ mpi_list="mpich openmpi intelmpi" math_list="mkl acml openblas" lib_list="fftw libint libxc libxsmm cosma scalapack elpa plumed \ spfft spla ptscotch superlu pexsi quip gsl spglib hdf5 libvdwxc sirius - libvori" + libvori libtorch" package_list="${tool_list} ${mpi_list} ${math_list} ${lib_list}" # ------------------------------------------------------------------------ @@ -301,6 +303,7 @@ with_spfft="__DONTUSE__" with_spla="__DONTUSE__" with_cosma="__INSTALL__" with_libvori="__INSTALL__" +with_libtorch="__DONTUSE__" # for MPI, we try to detect system MPI variant if (command -v mpirun > /dev/null 2>&1); then # check if we are dealing with openmpi, mpich or intelmpi @@ -605,6 +608,9 @@ while [ $# -ge 1 ]; do --with-libvori*) with_libvori=$(read_with "${1}") ;; + --with-libtorch*) + with_libtorch=$(read_with "${1}") + ;; --with-spla*) with_spla=$(read_with "${1}") ;; diff --git a/tools/toolchain/scripts/generate_arch_files.sh b/tools/toolchain/scripts/generate_arch_files.sh index 7806e0d12a..d5d1dfa1b5 100755 --- a/tools/toolchain/scripts/generate_arch_files.sh +++ b/tools/toolchain/scripts/generate_arch_files.sh @@ -177,7 +177,7 @@ if [ "${ENABLE_HIP}" = __TRUE__ ] && [ "${GPUVER}" != no ]; then HIP_FLAGS+="-fPIE -D__HIP_PLATFORM_AMD__ -g --offload-arch=gfx906 -O3 --std=c++11 -Wall -Wextra -Werror \$(DFLAGS)" LIBS+=" IF_HIP(-lamdhip64 -lhipfft -lhipblas -lrocblas IF_DEBUG(-lroctx64 -lroctracer64|)|)" DFLAGS+=" IF_HIP(-D__HIP_PLATFORM_AMD__ -D__OFFLOAD_HIP IF_DEBUG(-D__OFFLOAD_PROFILING|)|) -D__DBCSR_ACC" - CXXFLAGS+=" -fopenmp -std=c++11 -Wall -Wextra -Werror" + CXXFLAGS+=" -fopenmp -Wall -Wextra -Werror" ;; Mi100) check_lib -lamdhip64 "hip" @@ -193,7 +193,7 @@ if [ "${ENABLE_HIP}" = __TRUE__ ] && [ "${GPUVER}" != no ]; then HIP_FLAGS+="-fPIE -D__HIP_PLATFORM_AMD__ -g --offload-arch=gfx908 -O3 --std=c++11 -Wall -Wextra -Werror \$(DFLAGS)" LIBS+=" IF_HIP(-lamdhip64 -lhipfft -lhipblas -lrocblas IF_DEBUG(-lroctx64 -lroctracer64|)|)" DFLAGS+=" IF_HIP(-D__HIP_PLATFORM_AMD__ -D__OFFLOAD_HIP IF_DEBUG(-D__OFFLOAD_PROFILING|)|) -D__DBCSR_ACC" - CXXFLAGS+=" -fopenmp -std=c++11 -Wall -Wextra -Werror" + CXXFLAGS+=" -fopenmp -Wall -Wextra -Werror" ;; Mi250) check_lib -lamdhip64 "hip" @@ -209,7 +209,7 @@ if [ "${ENABLE_HIP}" = __TRUE__ ] && [ "${GPUVER}" != no ]; then HIP_FLAGS+="-fPIE -D__HIP_PLATFORM_AMD__ -g --offload-arch=gfx90a -O3 --std=c++11 -Wall -Wextra -Werror \$(DFLAGS)" LIBS+=" IF_HIP(-lamdhip64 -lhipfft -lhipblas -lrocblas IF_DEBUG(-lroctx64 -lroctracer64|)|)" DFLAGS+=" IF_HIP(-D__HIP_PLATFORM_AMD__ -D__OFFLOAD_HIP IF_DEBUG(-D__OFFLOAD_PROFILING|)|) -D__DBCSR_ACC" - CXXFLAGS+=" -fopenmp -std=c++11 -Wall -Wextra -Werror" + CXXFLAGS+=" -fopenmp -Wall -Wextra -Werror" ;; *) check_command nvcc "cuda" diff --git a/tools/toolchain/scripts/stage7/install_libtorch.sh b/tools/toolchain/scripts/stage7/install_libtorch.sh index accad6b836..680f9c1d43 100755 --- a/tools/toolchain/scripts/stage7/install_libtorch.sh +++ b/tools/toolchain/scripts/stage7/install_libtorch.sh @@ -23,7 +23,7 @@ source "${INSTALLDIR}"/toolchain.env ! [ -d "${BUILDDIR}" ] && mkdir -p "${BUILDDIR}" cd "${BUILDDIR}" -case "${with_libtorch:=__INSTALL__}" in +case "${with_libtorch}" in __INSTALL__) echo "==================== Installing libtorch ====================" pkg_install_dir="${INSTALLDIR}/libtorch-${libtorch_ver}"