TERMINATED by signal 11 when compiling ddcosmo/solver.f90

When compiling from source for Turing GPU (RTX 2080 Ti), nvfortran throws a fatal error:

FAILED: lib_xtb.a.p/src_solv_ddcosmo_solver.f90.o lib_xtb.a.p/xtb_solv_ddcosmo_solver.mod nvfortran -Ilib_xtb.a.p -I. -I.. -I../include -I/home/andreev/miniconda3/envs/ace_software/include -Minform=inform -O2 -g -acc -Minfo=accel -DXTB_GPU -ta=tesla:cc75 -Mcudalib=cusolver,cublas -DUSE_CUSOLVER -DUSE_CUBLAS -Mpreprocess -Mbackslash -Mallocatable=03 -traceback -r8 -fPIC -module lib_xtb.a.p -o lib_xtb.a.p/src_solv_ddcosmo_solver.f90.o -c ../src/solv/ddcosmo/solver.f90 nvfortran-Fatal-/opt/data/local/nvidia/hpc_sdk/Linux_x86_64/21.1/compilers/bin/tools/fort1 TERMINATED by signal 11 Arguments to /opt/data/local/nvidia/hpc_sdk/Linux_x86_64/21.1/compilers/bin/tools/fort1 /opt/data/local/nvidia/hpc_sdk/Linux_x86_64/21.1/compilers/bin/tools/fort1 ../src/solv/ddcosmo/solver.f90 -debug -x 120 0x200 -opt 2 -terse 1 -inform inform -nostatic -x 19 0x400000 -quad -x 59 4 -x 15 2 -x 49 0x400004 -x 51 0x20 -x 57 0x4c -x 58 0x10000 -x 124 0x1000 -x 129 2 ...

To Reproduce meson setup build_gpu -Dla_backend=openblas -Dgpu=true -Dcusolver=true -Dgpu_arch=75

ninja -C build_gpu -k 1 install

Tried with both 6.4.0 and 6.4.1 release.

NVIDIA HPC SDK version

vega:/opt/data/local/xtb$ nvfortran --version

CUDA Version: 11.2

attach the ninja log

ninja: Entering directory build_gpu'

[1/342] Compiling C object lib_xtb.a.p/src_mctc_signal.c.o [2/342] Module scanner. [3/342] Module scanner. [4/342] Module scanner. [5/342] Compiling Fortran object subprojects/test-drive/libtest-drive.a.p/src_testdrive_version.f90.o [6/342] Module scanner. [7/342] Module scanner. [8/342] Compiling Fortran object lib_xtb.a.p/src_gfnff_math.f.o [9/342] Compiling Fortran object lib_xtb.a.p/src_mctc_accuracy.f90.o [10/342] Compiling Fortran object subprojects/test-drive/libtest-drive.a.p/src_testdrive.f90.o [11/342] Compiling Fortran object lib_xtb.a.p/src_api_version.f90.o [12/342] Compiling Fortran object lib_xtb.a.p/src_gfnff_gfnff_rab.f.o [13/342] Compiling Fortran object lib_xtb.a.p/src_mctc_chartools.f90.o NVFORTRAN-I-0035-Predefined intrinsic ilen loses intrinsic property (../src/mctc/chartools.f90: 44) [14/342] Compiling Fortran object lib_xtb.a.p/src_mctc_io.f90.o [15/342] Compiling Fortran object lib_xtb.a.p/src_mctc_version.f90.o NVFORTRAN-I-0035-Predefined intrinsic date loses intrinsic property (./xtb_version.fh: 2) [16/342] Compiling Fortran object lib_xtb.a.p/src_type_reader.F90.o NVFORTRAN-I-0035-Predefined intrinsic size loses intrinsic property (../src/type/reader.F90: 131) [17/342] Compiling Fortran object lib_xtb.a.p/src_eqrot.f90.o [18/342] Compiling Fortran object lib_xtb.a.p/src_ifind.f90.o [19/342] Compiling Fortran object lib_xtb.a.p/src_lin.f90.o [20/342] Compiling Fortran object lib_xtb.a.p/src_pqn.f90.o [21/342] Compiling Fortran object lib_xtb.a.p/src_gfnff_mrec.f90.o [22/342] Compiling Fortran object lib_xtb.a.p/src_rmrottr.f90.o [23/342] Compiling Fortran object lib_xtb.a.p/symmetry_symmetry.f90.o [24/342] Compiling Fortran object lib_xtb.a.p/src_spline2.f90.o [25/342] Linking static target subprojects/test-drive/libtest-drive.a [26/342] Compiling Fortran object lib_xtb.a.p/src_xhelp.f90.o [27/342] Compiling Fortran object lib_xtb.a.p/src_mctc_systools.F90.o NVFORTRAN-I-0035-Predefined intrinsic size loses intrinsic property (../src/mctc/systools.F90: 45) [28/342] Compiling Fortran object lib_xtb.a.p/src_type_fragments.f90.o [29/342] Compiling Fortran object lib_xtb.a.p/src_spline3.f90.o [30/342] Compiling Fortran object lib_xtb.a.p/src_mctc_mctc_filetools.f90.o [31/342] Compiling Fortran object lib_xtb.a.p/src_type_buffer.f90.o [32/342] Compiling Fortran object lib_xtb.a.p/src_type_topology.f90.o [33/342] Compiling Fortran object lib_xtb.a.p/src_mctc_mctc_strings.f90.o NVFORTRAN-I-0035-Predefined intrinsic loc loses intrinsic property (../src/mctc/mctc_strings.f90: 343) NVFORTRAN-I-0035-Predefined intrinsic ilen loses intrinsic property (../src/mctc/mctc_strings.f90: 233) NVFORTRAN-I-0035-Predefined intrinsic ilen loses intrinsic property (../src/mctc/mctc_strings.f90: 424) NVFORTRAN-I-0035-Predefined intrinsic ilen loses intrinsic property (../src/mctc/mctc_strings.f90: 460) NVFORTRAN-I-0035-Predefined intrinsic exp loses intrinsic property (../src/mctc/mctc_strings.f90: 678) [34/342] Compiling Fortran object lib_xtb.a.p/src_matinv.f90.o [35/342] Compiling Fortran object lib_xtb.a.p/src_gfnff_generator.f90.o [36/342] Compiling Fortran object lib_xtb.a.p/src_mctc_lapack_geneigval.f90.o NVFORTRAN-I-0035-Predefined intrinsic range loses intrinsic property (../src/mctc/lapack/geneigval.f90: 185) NVFORTRAN-I-0035-Predefined intrinsic range loses intrinsic property (../src/mctc/lapack/geneigval.f90: 212) NVFORTRAN-I-0035-Predefined intrinsic range loses intrinsic property (../src/mctc/lapack/geneigval.f90: 242) NVFORTRAN-I-0035-Predefined intrinsic range loses intrinsic property (../src/mctc/lapack/geneigval.f90: 270) NVFORTRAN-I-0035-Predefined intrinsic range loses intrinsic property (../src/mctc/lapack/geneigval.f90: 449) NVFORTRAN-I-0035-Predefined intrinsic range loses intrinsic property (../src/mctc/lapack/geneigval.f90: 473) NVFORTRAN-I-0035-Predefined intrinsic range loses intrinsic property (../src/mctc/lapack/geneigval.f90: 500) NVFORTRAN-I-0035-Predefined intrinsic range loses intrinsic property (../src/mctc/lapack/geneigval.f90: 525) [37/342] Compiling Fortran object lib_xtb.a.p/src_gfnff_neighbourlist.f90.o [38/342] Compiling Fortran object lib_xtb.a.p/src_type_dispersion_model.f90.o [39/342] Compiling Fortran object lib_xtb.a.p/src_mctc_lapack_stdeigval.f90.o NVFORTRAN-I-0035-Predefined intrinsic range loses intrinsic property (../src/mctc/lapack/stdeigval.f90: 157) NVFORTRAN-I-0035-Predefined intrinsic range loses intrinsic property (../src/mctc/lapack/stdeigval.f90: 181) NVFORTRAN-I-0035-Predefined intrinsic range loses intrinsic property (../src/mctc/lapack/stdeigval.f90: 208) NVFORTRAN-I-0035-Predefined intrinsic range loses intrinsic property (../src/mctc/lapack/stdeigval.f90: 233) NVFORTRAN-I-0035-Predefined intrinsic range loses intrinsic property (../src/mctc/lapack/stdeigval.f90: 261) NVFORTRAN-I-0035-Predefined intrinsic range loses intrinsic property (../src/mctc/lapack/stdeigval.f90: 286) NVFORTRAN-I-0035-Predefined intrinsic range loses intrinsic property (../src/mctc/lapack/stdeigval.f90: 314) NVFORTRAN-I-0035-Predefined intrinsic range loses intrinsic property (../src/mctc/lapack/stdeigval.f90: 342) NVFORTRAN-I-0035-Predefined intrinsic range loses intrinsic property (../src/mctc/lapack/stdeigval.f90: 503) NVFORTRAN-I-0035-Predefined intrinsic range loses intrinsic property (../src/mctc/lapack/stdeigval.f90: 525) NVFORTRAN-I-0035-Predefined intrinsic range loses intrinsic property (../src/mctc/lapack/stdeigval.f90: 550) NVFORTRAN-I-0035-Predefined intrinsic range loses intrinsic property (../src/mctc/lapack/stdeigval.f90: 573) [40/342] Compiling Fortran object lib_xtb.a.p/src_gfnff_data.f90.o [41/342] Compiling Fortran object lib_xtb.a.p/src_lindh.f90.o [42/342] Compiling Fortran object subprojects/test-drive/test/tester.p/test_select.f90.o [43/342] Compiling Fortran object lib_xtb.a.p/src_mctc_sort.f90.o [44/342] Compiling Fortran object lib_xtb.a.p/src_mctc_thresholds.f90.o [45/342] Compiling Fortran object lib_xtb.a.p/src_mctc_search.f90.o [46/342] Compiling Fortran object lib_xtb.a.p/src_mctc_mctc_constants.f90.o [47/342] Compiling Fortran object lib_xtb.a.p/src_mctc_resize.f90.o [48/342] Compiling C object lib_xtb.a.p/symmetry_symmetry_i.c.o "../symmetry/symmetry_i.c", line 1691: warning: variable "j" was declared but never referenced int j ; ^

[49/342] Compiling Fortran object lib_xtb.a.p/src_mctc_boundaryconditions.f90.o [50/342] Compiling Fortran object lib_xtb.a.p/src_type_pcem.f90.o [51/342] Compiling Fortran object lib_xtb.a.p/src_gfn0param.f90.o [52/342] Compiling Fortran object lib_xtb.a.p/src_timing.f90.o [53/342] Compiling Fortran object lib_xtb.a.p/src_expire.f90.o [54/342] Compiling Fortran object lib_xtb.a.p/src_type_param.f90.o [55/342] Compiling Fortran object lib_xtb.a.p/src_mctc_mctc_timings.f90.o NVFORTRAN-I-0035-Predefined intrinsic date loses intrinsic property (../src/mctc/mctc_timings.f90: 127) NVFORTRAN-I-0035-Predefined intrinsic time loses intrinsic property (../src/mctc/mctc_timings.f90: 127) [56/342] Compiling Fortran object lib_xtb.a.p/src_getsymnum.f90.o [57/342] Compiling Fortran object lib_xtb.a.p/src_anharmlib.f90.o [58/342] Compiling Fortran object lib_xtb.a.p/src_fragment.f90.o [59/342] Compiling Fortran object lib_xtb.a.p/src_mctc_blas_level1.F90.o mctc_sasum: 495, Generating enter data copyin(xvec(:)) Generating enter data create(��3) 499, Generating exit data delete(xvec(:)) Generating exit data copyout(asum) mctc_dasum: 513, Generating enter data create(asum) Generating enter data copyin(xvec(:)) 517, Generating exit data delete(xvec(:)) Generating exit data copyout(asum) mctc_saxpy: 539, Generating enter data copyin(xvec(:),yvec(:)) 543, Generating exit data copyout(yvec(:)) Generating exit data delete(xvec(:)) mctc_daxpy: 565, Generating enter data copyin(xvec(:),yvec(:)) 569, Generating exit data copyout(yvec(:)) Generating exit data delete(xvec(:)) [60/342] Compiling Fortran object lib_xtb.a.p/src_mctc_runtypes.f90.o [61/342] Compiling Fortran object lib_xtb.a.p/src_qsort.f90.o [62/342] Compiling Fortran object lib_xtb.a.p/src_blowsy.f90.o [63/342] Compiling Fortran object lib_xtb.a.p/src_type_wsc.f90.o [64/342] Compiling Fortran object lib_xtb.a.p/src_shiftlp.f90.o [65/342] Compiling Fortran object lib_xtb.a.p/src_readl2.f90.o [66/342] Compiling Fortran object lib_xtb.a.p/src_readl.f90.o [67/342] Compiling Fortran object lib_xtb.a.p/src_lopt.f90.o [68/342] Compiling Fortran object lib_xtb.a.p/src_type_data.f90.o [69/342] Compiling Fortran object lib_xtb.a.p/src_type_wavefunction.f90.o [70/342] Compiling Fortran object lib_xtb.a.p/src_neighbor.f90.o [71/342] Compiling Fortran object lib_xtb.a.p/src_approxrab.f90.o NVFORTRAN-I-0035-Predefined intrinsic shift loses intrinsic property (../src/approxrab.f90: 98) NVFORTRAN-I-0035-Predefined intrinsic shift loses intrinsic property (../src/approxrab.f90: 151) NVFORTRAN-I-0035-Predefined intrinsic shift loses intrinsic property (../src/approxrab.f90: 200) [72/342] Compiling Fortran object lib_xtb.a.p/src_surfac.f.o [73/342] Compiling Fortran object lib_xtb.a.p/src_type_timer.f90.o [74/342] Compiling Fortran object lib_xtb.a.p/src_type_vendordata.f90.o [75/342] Compiling Fortran object lib_xtb.a.p/src_type_basisset.f90.o [76/342] Compiling Fortran object lib_xtb.a.p/src_type_setvar.f90.o [77/342] Compiling Fortran object lib_xtb.a.p/src_mctc_convert.f90.o [78/342] Compiling Fortran object lib_xtb.a.p/src_enso_printout.f90.o [79/342] Compiling Fortran object lib_xtb.a.p/src_mctc_param_pse.f90.o [80/342] Compiling Fortran object lib_xtb.a.p/src_lin_mod.f90.o lin: 29, Generating acc routine seq Generating Tesla code [81/342] Compiling Fortran object lib_xtb.a.p/src_pbc.f90.o [82/342] Compiling Fortran object lib_xtb.a.p/src_ls_rmsd.f90.o NVFORTRAN-I-0035-Predefined intrinsic scale loses intrinsic property (../src/ls_rmsd.f90: 314) [83/342] Compiling Fortran object lib_xtb.a.p/src_elem.f90.o [84/342] Compiling Fortran object lib_xtb.a.p/src_type_restart.f90.o [85/342] Compiling Fortran object lib_xtb.a.p/src_cqpath.f90.o [86/342] Compiling Fortran object lib_xtb.a.p/src_drsp.f.o NVFORTRAN-I-0035-Predefined intrinsic scale loses intrinsic property (../src/drsp.f: 556) [87/342] Compiling Fortran object lib_xtb.a.p/src_gfnff_topology.f90.o [88/342] Compiling Fortran object subprojects/test-drive/test/tester.p/test_check.f90.o [89/342] Compiling Fortran object lib_xtb.a.p/src_pbc_tools.f90.o NVFORTRAN-I-0035-Predefined intrinsic dim loses intrinsic property (../src/pbc_tools.f90: 269) NVFORTRAN-I-0035-Predefined intrinsic dim loses intrinsic property (../src/pbc_tools.f90: 286) [90/342] Compiling Fortran object lib_xtb.a.p/src_foden.f90.o [91/342] Compiling Fortran object lib_xtb.a.p/src_mctc_namegen.f90.o [92/342] Compiling Fortran object lib_xtb.a.p/src_solv_ddcosmo_core.f90.o [93/342] Compiling Fortran object lib_xtb.a.p/src_wrmo.f90.o [94/342] Compiling Fortran object lib_xtb.a.p/src_rmsd.f90.o [95/342] Compiling Fortran object subprojects/test-drive/test/tester.p/main.f90.o [96/342] Compiling Fortran object lib_xtb.a.p/src_basic_geo.f90.o NVFORTRAN-I-0035-Predefined intrinsic scale loses intrinsic property (../src/basic_geo.f90: 455) NVFORTRAN-I-0035-Predefined intrinsic ran loses intrinsic property (../src/basic_geo.f90: 71) NVFORTRAN-I-0035-Predefined intrinsic ran loses intrinsic property (../src/basic_geo.f90: 350) NVFORTRAN-I-0035-Predefined intrinsic or loses intrinsic property (../src/basic_geo.f90: 429) [97/342] Compiling Fortran object lib_xtb.a.p/src_thermo.f90.o [98/342] Compiling Fortran object lib_xtb.a.p/src_solv_sasa.f90.o [99/342] Compiling Fortran object lib_xtb.a.p/src_type_options.f90.o [100/342] Linking target subprojects/test-drive/test/tester [101/342] Compiling Fortran object lib_xtb.a.p/src_mctc_param_chemical_hardnesses.f90.o [102/342] Compiling Fortran object lib_xtb.a.p/src_type_atomlist.f90.o NVFORTRAN-I-0035-Predefined intrinsic dim loses intrinsic property (../src/type/atomlist.f90: 443) NVFORTRAN-I-0035-Predefined intrinsic dim loses intrinsic property (../src/type/atomlist.f90: 475) NVFORTRAN-I-0035-Predefined intrinsic scale loses intrinsic property (../src/type/atomlist.f90: 475) [103/342] Compiling Fortran object lib_xtb.a.p/src_mctc_param_r4r2_expectation_values.f90.o [104/342] Compiling Fortran object lib_xtb.a.p/src_mctc_param_electronegativities.f90.o [105/342] Compiling Fortran object lib_xtb.a.p/src_mctc_filetypes.f90.o [106/342] Compiling Fortran object lib_xtb.a.p/src_solv_ddcosmo_solver.f90.o FAILED: lib_xtb.a.p/src_solv_ddcosmo_solver.f90.o lib_xtb.a.p/xtb_solv_ddcosmo_solver.mod nvfortran -Ilib_xtb.a.p -I. -I.. -I../include -I/home/andreev/miniconda3/envs/ace_software/include -Minform=inform -O2 -g -acc -Minfo=accel -DXTB_GPU -ta=tesla:cc75 -Mcudalib=cusolver,cublas -DUSE_CUSOLVER -DUSE_CUBLAS -Mpreprocess -Mbackslash -Mallocatable=03 -traceback -r8 -fPIC -module lib_xtb.a.p -o lib_xtb.a.p/src_solv_ddcosmo_solver.f90.o -c ../src/solv/ddcosmo/solver.f90 nvfortran-Fatal-/opt/data/local/nvidia/hpc_sdk/Linux_x86_64/21.1/compilers/bin/tools/fort1 TERMINATED by signal 11 Arguments to /opt/data/local/nvidia/hpc_sdk/Linux_x86_64/21.1/compilers/bin/tools/fort1 /opt/data/local/nvidia/hpc_sdk/Linux_x86_64/21.1/compilers/bin/tools/fort1 ../src/solv/ddcosmo/solver.f90 -debug -x 120 0x200 -opt 2 -terse 1 -inform inform -nostatic -x 19 0x400000 -quad -x 59 4 -x 15 2 -x 49 0x400004 -x 51 0x20 -x 57 0x4c -x 58 0x10000 -x 124 0x1000 -x 129 2 -tp skylake -x 57 0xfb0000 -x 58 0x78031040 -x 70 0x6c00 -x 47 0x400000 -x 47 0x08 -x 48 4608 -x 49 0x100 -stdinc /opt/data/local/nvidia/hpc_sdk/Linux_x86_64/21.1/compilers/include-gcc70:/opt/data/local/nvidia/hpc_sdk/Linux_x86_64/21.1/compilers/include:/usr/lib/gcc/x86_64-linux-gnu/9/include:/usr/local/include:/usr/include/x86_64-linux-gnu:/usr/include -cmdline '+nvfortran ../src/solv/ddcosmo/solver.f90 -O2 -Ilib_xtb.a.p -I. -I.. -I../include -I/home/andreev/miniconda3/envs/ace_software/include -Minform=inform -O2 -Mvect=simd -g -acc -Minfo=accel -DXTB_GPU -ta=tesla:cc75 -Mcudalib=cusolver,cublas -DUSE_CUSOLVER -DUSE_CUBLAS -Mpreprocess -Mbackslash -Mallocatable=03 -traceback -r8 -fPIC -module lib_xtb.a.p -o lib_xtb.a.p/src_solv_ddcosmo_solver.f90.o -c' -def unix -def unix -def unix -def linux -def linux -def linux -def NO_MATH_INLINES -def LP64 -def x86_64 -def x86_64 -def LONG_MAX=9223372036854775807L -def 'SIZE_TYPE=unsigned long int' -def 'PTRDIFF_TYPE=long int' -def amd64 -def amd64 -def k8 -def k8 -def MMX -def SSE -def SSE2 -def SSE3 -def SSSE3 -def SSE4_1 -def SSE4_2 -def AVX -def AVX2 -def AVX512F -def AVX512VL -def FMA -def XSAVE -def POPCNT -def FXSR -idir lib_xtb.a.p -idir . -idir .. -idir ../include -idir /home/andreev/miniconda3/envs/ace_software/include -def PGLLVM -def __NVCOMPILER_LLVM -def extension= -def _ACCEL=201003 -def _OPENACC=201711 -def CUDA_VERSION=11020 -def PGI_TESLA_TARGET -def XTB_GPU -def USE_CUSOLVER -def USE_CUBLAS -def PIC__ -ccff -freeform -preprocess -vect 48 -x 54 1 -def CUDA_VERSION=11020 -cudaver 11.2 -x 68 0x1 -x 70 0x40000000 -x 70 0x40000000 -x 68 0x1 -x 124 1 -x 195 0x8000 -x 186 0x80 -x 186 0x80 -x 163 1 -x 186 0x80000 -x 180 0x400 -cudaver 11020 -x 189 0x8000 -y 163 0xc0000000 -x 192 0x40000000 -x 189 0x10 -accel tesla -x 53 2 -x 53 2 -x 49 0x1000 -x 124 0x40 -x 124 0x8 -x 124 0x80000 -moddir lib_xtb.a.p -stbfile /tmp/nvfortranNZxeh1Kq-eO3k.stb -modexport /tmp/nvfortranFZxehDl1i2Kzq.cmod -modindex /tmp/nvfortranxZxehfN_ARZ9d.cmdx -cci /tmp/nvfortranVZxehnl3KGNdG.cci -output /tmp/nvfortran3ZxehLw02JfBm.ilm`

Expected behavior nvfortran compiles ddcosm

grimme-lab / xtb

TERMINATED by signal 11 when compiling ddcosmo/solver.f90 #567