Dalton 2018 build error

LEHPPD · Post by **LEHPPD** » 10 Sep 2019, 18:08

Hello,
I am installing Dalton 2018 and keep getting the warning messages when I compile dalton with make.
The code below is the message I get when I run ./setup

Code: Select all

 FC=gfortran CC=gcc CXX=g++ cmake -DENABLE_MPI=OFF -DENABLE_SGI_MPT=OFF -DENABLE_OPENMP=OFF -DENABLE_64BIT_INTEGERS=OFF -DENABLE_GPU=OFF -DENABLE_CUBLAS=OFF -DENABLE_REAL_SP=OFF -DENABLE_STATIC_LINKING=OFF -DENABLE_SCALAPACK=OFF -DCMAKE_BUILD_TYPE=release /projects/p30969/dalton

-- BLAS will be searched for based on MKLROOT=/opt/intel/composer_xe_2013.2.146/mkl
-- LAPACK will be searched for based on MKLROOT=/opt/intel/composer_xe_2013.2.146/mkl
-- GIT_BRANCH            : (detached from Dalton2018.0)
-- System                : Linux
-- Processor type        : x86_64
-- Fortran compiler flags:  -DVAR_GFORTRAN -ffloat-store -fcray-pointer -std=legacy -m64 -O3 -ffast-math -funroll-loops -ftree-vectorize
-- C compiler flags      :  -std=c99 -DRESTRICT=restrict -DFUNDERSCORE=1 -DHAVE_NO_LSEEK64 -ffloat-store -Wall -m64 -O3 -ffast-math -funroll-loops -ftree-vectorize -Wno-unused
-- Libraries             : /projects/p30969/dalton/build/external/lib/libqfitlib.a;/projects/p30969/dalton/build/external/lib/libpelib.a;/opt/intel/composer_xe_2013.2.146/mkl/lib/intel64/libmkl_gf_lp64.so;/opt/intel/composer_xe_2013.2.146/mkl/lib/intel64/libmkl_sequential.so;/opt/intel/composer_xe_2013.2.146/mkl/lib/intel64/libmkl_core.so;/usr/lib64/libpthread.so;/usr/lib64/libm.so;/opt/intel/composer_xe_2013.2.146/mkl/lib/intel64/libmkl_lapack95_lp64.a;/opt/intel/composer_xe_2013.2.146/mkl/lib/intel64/libmkl_gf_lp64.so
-- Definitions           : SYS_LINUX;SYS_UNIX;VAR_GFORTRAN;HAVE_MKL_BLAS;HAVE_MKL_LAPACK;BUILD_GEN1INT;BUILD_QFITLIB;VAR_MFDS;_FILE_OFFSET_BITS=64;IMPLICIT_NONE;BINARY_INFO_AVAILABLE;INSTALL_BASDIR="/projects/p30969/dalton/build/basis";VAR_MKL;INSTALL_WRKMEM=64000000;INSTALL_MMWORK=1;BUILD_PELIB;BUILD_QFITLIB
-- The Fortran compiler identification is GNU 4.8.5
-- The C compiler identification is GNU 4.8.5
-- The CXX compiler identification is GNU 4.8.5
-- Check for working Fortran compiler: /usr/bin/gfortran
-- Check for working Fortran compiler: /usr/bin/gfortran  -- works
-- Detecting Fortran compiler ABI info
-- Detecting Fortran compiler ABI info - done
-- Checking whether /usr/bin/gfortran supports Fortran 90
-- Checking whether /usr/bin/gfortran supports Fortran 90 -- yes
-- Check for working C compiler: /usr/bin/gcc
-- Check for working C compiler: /usr/bin/gcc -- works
-- Detecting C compiler ABI info
-- Detecting C compiler ABI info - done
-- Detecting C compile features
-- Detecting C compile features - done
-- Check for working CXX compiler: /usr/bin/g++
-- Check for working CXX compiler: /usr/bin/g++ -- works
-- Detecting CXX compiler ABI info
-- Detecting CXX compiler ABI info - done
-- Detecting CXX compile features
-- Detecting CXX compile features - done
-- Math lib search order is MKL;ESSL;OPENBLAS;ATLAS;ACML;SYSTEM_NATIVE
-- You can select a specific type by defining for instance -D BLAS_TYPE=ATLAS or -D LAPACK_TYPE=ACML
-- or by redefining MATH_LIB_SEARCH_ORDER
-- Found BLAS: MKL (/opt/intel/composer_xe_2013.2.146/mkl/lib/intel64/libmkl_gf_lp64.so;/opt/intel/composer_xe_2013.2.146/mkl/lib/intel64/libmkl_sequential.so;/opt/intel/composer_xe_2013.2.146/mkl/lib/intel64/libmkl_core.so;/usr/lib64/libpthread.so;/usr/lib64/libm.so)
-- Found LAPACK: MKL (/opt/intel/composer_xe_2013.2.146/mkl/lib/intel64/libmkl_lapack95_lp64.a;/opt/intel/composer_xe_2013.2.146/mkl/lib/intel64/libmkl_gf_lp64.so)
-- Found Git: /usr/bin/git  
-- Polarizable Continuum Model via PCMSolver DISABLED
-- Configuring done
-- Generating done
-- Build files have been written to: /projects/p30969/dalton/build

   configure step is done
   now you need to compile the sources:
   $ cd build
   $ make

The message below is part of the output that shows warning during compilation. There are too many parts that have warnings, so I only paste some of them here. The whole output is in the attachment.

dalton quest make error 3.txt: (354.96 KiB) Downloaded 20 times

I appreciate your time in reading this. I will be grateful if someone could help me to sort is out.

Code: Select all

Install the project...
-- Install configuration: "release"
-- Installing: /projects/p30969/dalton/build/external/lib/libgen1int.a
[  1%] Completed 'gen1int'
[  1%] Built target gen1int
Scanning dependencies of target gen1int_interface
[  1%] Building Fortran object gen1int/CMakeFiles/gen1int_interface.dir/gen1int_matrix.F90.o
[  1%] Building Fortran object gen1int/CMakeFiles/gen1int_interface.dir/gen1int_shell.F90.o
[  1%] Building Fortran object gen1int/CMakeFiles/gen1int_interface.dir/gen1int_api.F90.o
[  1%] Building Fortran object gen1int/CMakeFiles/gen1int_interface.dir/gen1int_cube.F90.o
[  1%] Building Fortran object gen1int/CMakeFiles/gen1int_interface.dir/gen1int_host.F90.o
[  1%] Linking Fortran static library ../lib/libgen1int_interface.a
[  1%] Built target gen1int_interface
Scanning dependencies of target check_external_timestamp_qfitlib
[  1%] Built target check_external_timestamp_qfitlib
Scanning dependencies of target qfitlib
[  1%] Creating directories for 'qfitlib'
[  2%] Performing download step for 'qfitlib'

[  2%] No patch step for 'qfitlib'
[  2%] No update step for 'qfitlib'
[  2%] Performing configure step for 'qfitlib'
-- The Fortran compiler identification is GNU 4.8.5
-- Check for working Fortran compiler: /usr/bin/gfortran
-- Check for working Fortran compiler: /usr/bin/gfortran  -- works
-- Detecting Fortran compiler ABI info
-- Detecting Fortran compiler ABI info - done
-- Checking whether /usr/bin/gfortran supports Fortran 90
-- Checking whether /usr/bin/gfortran supports Fortran 90 -- yes
-- External host program is: DALTON
-- Using Gen1Int integral library.
-- build type is release
-- Found Doxygen: /usr/bin/doxygen (found version "1.8.5") found components:  doxygen missing components:  dot
-- Doxygen found. Run `make doc` to make documentation
-- Configuring done
-- Generating done
CMake Warning:
  Manually-specified variables were not used by the project:

    PARENT_BUILD_TYPE


-- Build files have been written to: /projects/p30969/dalton/build/external/qfitlib-build

Code: Select all

[  8%] Building C object CMakeFiles/dalton.dir/DALTON/cc/crayio.c.o
/projects/p30969/dalton/DALTON/cc/crayio.c: In function ‘getwa_’:
/projects/p30969/dalton/DALTON/cc/crayio.c:356:21: warning: ‘start’ may be used uninitialized in this function [-Wmaybe-uninitialized]
     file->time_read +=  end - start;
                     ^
/projects/p30969/dalton/DALTON/cc/crayio.c: In function ‘putwa_’:
/projects/p30969/dalton/DALTON/cc/crayio.c:418:22: warning: ‘start’ may be used uninitialized in this function [-Wmaybe-uninitialized]
     file->time_write +=  end - start;
                      ^
[  8%] Building C object CMakeFiles/dalton.dir/DALTON/dft/basisinfo.c.o
[  8%] Building C object CMakeFiles/dalton.dir/DALTON/dft/cube-fast.c.o
[  8%] Building Fortran object CMakeFiles/dalton.dir/DALTON/dft/dft_dftd.F.o
/projects/p30969/dalton/DALTON/dft/dft_dftd.F:94.17:

     &           WORK(KMXC),WORK(KNBASE),WORK(KNSIGN),                  
                 1
Warning: Type mismatch in argument 'mxc' at (1); passed REAL(8) to INTEGER(4)

Code: Select all

[ 16%] Building C object CMakeFiles/dalton.dir/DALTON/dft/grid-gen2.c.o
/projects/p30969/dalton/DALTON/dft/grid-gen2.c: In function ‘get_density.isra.3’:
/projects/p30969/dalton/DALTON/dft/grid-gen2.c:2898:40: warning: ‘testBox.max[0]’ may be used uninitialized in this function [-Wmaybe-uninitialized]
           currExtent = (testBox.max[0] - testBox.min[0]) / 2;
                                        ^
/projects/p30969/dalton/DALTON/dft/grid-gen2.c:2887:14: note: ‘testBox.max[0]’ was declared here
    BoxStruct testBox;
              ^
/projects/p30969/dalton/DALTON/dft/grid-gen2.c:2898:40: warning: ‘testBox.min[0]’ may be used uninitialized in this function [-Wmaybe-uninitialized]
           currExtent = (testBox.max[0] - testBox.min[0]) / 2;
                                        ^
/projects/p30969/dalton/DALTON/dft/grid-gen2.c:2887:14: note: ‘testBox.min[0]’ was declared here
    BoxStruct testBox;
              ^
[ 16%] Building C object CMakeFiles/dalton.dir/DALTON/dft/integrator.c.o
[ 16%] Building C object CMakeFiles/dalton.dir/DALTON/dft/prop-eval.c.o
[ 16%] Building C object CMakeFiles/dalton.dir/DALTON/dft/quad-fast.c.o
[ 16%] Building C object CMakeFiles/dalton.dir/DALTON/dft/quad-faster.c.o
[ 16%] Building C object CMakeFiles/dalton.dir/DALTON/dft/quad-open.c.o
[ 17%] Building C object CMakeFiles/dalton.dir/DALTON/dft/quad-strict.c.o
[ 17%] Building C object CMakeFiles/dalton.dir/DALTON/pdpack/scatter-io.c.o
[ 17%] Building C object CMakeFiles/dalton.dir/DALTON/gp/mpi_dummyc.c.o
[ 17%] Building Fortran object CMakeFiles/dalton.dir/DALTON/input/input_reader_sections.F90.o
[ 17%] Building Fortran object CMakeFiles/dalton.dir/DALTON/input/parse_input.F90.o
[ 17%] Building Fortran object CMakeFiles/dalton.dir/DALTON/lucita/dalton_mpi.F90.o
[ 17%] Building Fortran object CMakeFiles/dalton.dir/DALTON/lucita/par_communication_model.F90.o
[ 17%] Building Fortran object CMakeFiles/dalton.dir/DALTON/lucita/par_io.F90.o
[ 17%] Building Fortran object CMakeFiles/dalton.dir/DALTON/lucita/par_io_fh.F90.o
[ 17%] Building Fortran object CMakeFiles/dalton.dir/DALTON/lucita/par_sync_cw.F90.o
[ 17%] Building Fortran object CMakeFiles/dalton.dir/DALTON/gp/one_sided_communication_wrappers.F90.o
[ 17%] Building Fortran object CMakeFiles/dalton.dir/DALTON/soppa/so_parutils.F90.o
[ 18%] Building Fortran object CMakeFiles/dalton.dir/DALTON/fde/emb_dalton_io.F.o
[ 18%] Building Fortran object CMakeFiles/dalton.dir/DALTON/main/dalgnr.F.o
[ 19%] Building Fortran object CMakeFiles/dalton.dir/DALTON/main/dalpar.F.o
[ 19%] Building Fortran object CMakeFiles/dalton.dir/DALTON/abacus/aba2eth.F.o
/projects/p30969/dalton/DALTON/abacus/aba2eth.F:71.25:

     &            IPRINT,WORK(KNHCC),INDHER,NPNT34,NRED34,R12EIN)       
                         1
Warning: Type mismatch in argument 'nhcc' at (1); passed REAL(8) to INTEGER(4)
[ 19%] Building Fortran object CMakeFiles/dalton.dir/DALTON/abacus/aba2r12.F.o
/projects/p30969/dalton/DALTON/abacus/aba2r12.F:366.18:

     &            WRKBUF(KDSIBF),WRKBUF(KDSNCT),                        
                  1
Warning: Type mismatch in argument 'ibuf4' at (1); passed REAL(8) to INTEGER(4)
[ 19%] Building Fortran object CMakeFiles/dalton.dir/DALTON/abacus/aba2tex.F.o
[ 19%] Building Fortran object CMakeFiles/dalton.dir/DALTON/abacus/abaaat.F.o
/projects/p30969/dalton/DALTON/abacus/abaaat.F:365.39:

      CALL DBDR1(WORK(KDBR),CMO,LABINT,WORK(KINTRP),WORK(KINTDR),       
                                       1
Warning: Type mismatch in argument 'intrep' at (1); passed REAL(8) to INTEGER(4)
/projects/p30969/dalton/DALTON/abacus/abaaat.F:989.24:

     &            LUAAT,CSTRA,SCTRA,IPRINT)                             
                        1
Warning: Rank mismatch in argument 'cstra' at (1) (rank-1 and scalar)
/projects/p30969/dalton/DALTON/abacus/abaaat.F:329.29:

      CALL AATOPC(DTOT,LUAAT,CSTRA,SCTRA,WORK,LWORK,IPRINT)             
                             1
Warning: Rank mismatch in argument 'cstra' at (1) (scalar and rank-1)
/projects/p30969/dalton/DALTON/abacus/abaaat.F:549.18:

     &            WORK(KINTRP),WORK(KINTDR),CSTRA,SCTRA,WORK(KWRK),     
                  1
Warning: Type mismatch in argument 'intrep' at (1); passed REAL(8) to INTEGER(4)
/projects/p30969/dalton/DALTON/abacus/abaaat.F:763.34:

      CALL AATNO1(DTOT,CMO,LABINT,WORK(KINTRP),WORK(KINTDR),            
                                  1
Warning: Type mismatch in argument 'intrep' at (1); passed REAL(8) to INTEGER(4)
[ 19%] Building Fortran object CMakeFiles/dalton.dir/DALTON/abacus/abactocd.F.o
/projects/p30969/dalton/DALTON/abacus/abactocd.F:177.20:

        CALL GETLAB('DIPVEL',6,LABINT,WORK(KIDSYM),LUPROP)              
                    1
Warning: Character length of actual argument shorter than of dummy argument 'label' (6/8) at (1)
/projects/p30969/dalton/DALTON/abacus/abactocd.F:199.23:

           CALL GETLAB('RPSO',4,LABINT,WORK(KIDSYM),LUPROP)             
                       1
Warning: Character length of actual argument shorter than of dummy argument 'label' (4/8) at (1)
/projects/p30969/dalton/DALTON/abacus/abactocd.F:211.23:

           CALL GETLAB('PSO',3,LABINT,WORK(KIDSYM),LUPROP)              
                       1
Warning: Character length of actual argument shorter than of dummy argument 'label' (3/8) at (1)
[ 19%] Building Fortran object CMakeFiles/dalton.dir/DALTON/abacus/abadip.F.o
[ 19%] Building Fortran object CMakeFiles/dalton.dir/DALTON/abacus/abadrv.F.o
[ 19%] Building Fortran object CMakeFiles/dalton.dir/DALTON/abacus/abadtra.F.o
/projects/p30969/dalton/DALTON/abacus/abadtra.F:220.25:

      CALL TRDSET(JCORSY,WRK(KINDAO),WRK(KINDAC),WRK(KINDRS),IPRINT)    
                         1
Warning: Type mismatch in argument 'indao' at (1); passed REAL(8) to INTEGER(4)
/projects/p30969/dalton/DALTON/abacus/abadtra.F:464.41:

         CALL TRDRAO(LU2DER,JCOOR,JCORSY,WRK(KIINDX4),H2DBUF,           
                                         1
Warning: Type mismatch in argument 'iindx4' at (1); passed REAL(8) to INTEGER(4)
/projects/p30969/dalton/DALTON/abacus/abadtra.F:277.18:

     *            WRK(KINDAO),WRK(KINDAC),WRK(KINDRS),WRK(KINDDI),      
                  1
Warning: Type mismatch in argument 'indao' at (1); passed REAL(8) to INTEGER(4)
/projects/p30969/dalton/DALTON/abacus/abadtra.F:305.31:

      CALL TRDH2U(JCORSY,H2DAC,WRK(KINDAC),WRK(KFREE))                  
                               1
Warning: Type mismatch in argument 'indac' at (1); passed REAL(8) to INTEGER(4)
[ 20%] Building Fortran object CMakeFiles/dalton.dir/DALTON/abacus/abaedrv.F.o
[ 20%] Building Fortran object CMakeFiles/dalton.dir/DALTON/abacus/abaenr.F.o
/projects/p30969/dalton/DALTON/abacus/abaenr.F:365.56:

     *               WRK(KBCNRV),WRK(KBONRV),WRK(KWRK1),WRK(KIWRK))     
                                                        1
Warning: Type mismatch in argument 'iwrk' at (1); passed REAL(8) to INTEGER(4)
/projects/p30969/dalton/DALTON/abacus/abaenr.F:382.53:

     *            WRK(KBCNRV),WRK(KBONRV),WRK(KWRK1),WRK(KIWRK))        
                                                     1
Warning: Type mismatch in argument 'iwrk' at (1); passed REAL(8) to INTEGER(4)
[ 20%] Building Fortran object CMakeFiles/dalton.dir/DALTON/abacus/abaesym.F.o
[ 20%] Building Fortran object CMakeFiles/dalton.dir/DALTON/abacus/abaexc.F.o
/projects/p30969/dalton/DALTON/abacus/abaexc.F:564.40:

         CALL LABCOP(NLAB,NLBTOT,LABINT,WORK(KIDSYM),LABAPP,LABSYM)     
                                        1
Warning: Type mismatch in argument 'isym1' at (1); passed REAL(8) to INTEGER(4)
/projects/p30969/dalton/DALTON/abacus/abaexc.F:574.40:

         CALL LABCOP(NLAB,NLBTOT,LABINT,WORK(KIDSYM),LABAPP,LABSYM)     
                                        1
Warning: Type mismatch in argument 'isym1' at (1); passed REAL(8) to INTEGER(4)
/projects/p30969/dalton/DALTON/abacus/abaexc.F:584.40:

         CALL LABCOP(NLAB,NLBTOT,LABINT,WORK(KIDSYM),LABAPP,            
                                        1
Warning: Type mismatch in argument 'isym1' at (1); passed REAL(8) to INTEGER(4)
/projects/p30969/dalton/DALTON/abacus/abaexc.F:600.40:

         CALL LABCOP(NLAB,NLBTOT,LABINT,WORK(KIDSYM),LABAPP,            
                                        1
Warning: Type mismatch in argument 'isym1' at (1); passed REAL(8) to INTEGER(4)
/projects/p30969/dalton/DALTON/abacus/abaexc.F:612.40:

         CALL LABCOP(NLAB,NLBTOT,LABINT,WORK(KIDSYM),LABAPP,            
                                        1
Warning: Type mismatch in argument 'isym1' at (1); passed REAL(8) to INTEGER(4)
/projects/p30969/dalton/DALTON/abacus/abaexc.F:623.40:

         CALL LABCOP(NLAB,NLBTOT,LABINT,WORK(KIDSYM),LABAPP,            
                                        1
Warning: Type mismatch in argument 'isym1' at (1); passed REAL(8) to INTEGER(4)
/projects/p30969/dalton/DALTON/abacus/abaexc.F:634.40:

         CALL LABCOP(NLAB,NLBTOT,LABINT,WORK(KIDSYM),LABAPP,            
                                        1
Warning: Type mismatch in argument 'isym1' at (1); passed REAL(8) to INTEGER(4)
/projects/p30969/dalton/DALTON/abacus/abaexc.F:644.40:

         CALL LABCOP(NLAB,NLBTOT,LABINT,WORK(KIDSYM),LABAPP,LABSYM)     
                                        1
Warning: Type mismatch in argument 'isym1' at (1); passed REAL(8) to INTEGER(4)
[ 20%] Building Fortran object CMakeFiles/dalton.dir/DALTON/abacus/abaflt.F.o
/projects/p30969/dalton/DALTON/abacus/abaflt.F:185.21:

     *               WORK(KIND),WORK(KDEP),NIND,NDEP)                   
                     1
Warning: Type mismatch in argument 'ivind' at (1); passed REAL(8) to INTEGER(4)
/projects/p30969/dalton/DALTON/abacus/abaflt.F:190.32:

     *               WORK(KGDD),WORK(KPVT),NIND,NDEP)                   
                                1
Warning: Type mismatch in argument 'kpvt' at (1); passed REAL(8) to INTEGER(4)
[ 20%] Building Fortran object CMakeFiles/dalton.dir/DALTON/abacus/abafmm.F.o
/projects/p30969/dalton/DALTON/abacus/abafmm.F:649.51:

         CALL ADDERG(ERGTOT,ERGCOU,DMAT,WORK(KINT),WORK(KIIN4),NINT)    
                                                   1
Warning: Type mismatch in argument 'ibuf' at (1); passed REAL(8) to INTEGER(4)
/projects/p30969/dalton/DALTON/abacus/abafmm.F:444.48:

     &      CALL FMMSPR(SPHINT(1,IOFF+1),LABINT,WORK(KINTR),NCOMPS)     
                                                1
Warning: Type mismatch in argument 'intrep' at (1); passed REAL(8) to INTEGER(4)
[ 20%] Building Fortran object CMakeFiles/dalton.dir/DALTON/abacus/abafsd.F.o
/projects/p30969/dalton/DALTON/abacus/abafsd.F:68.18:

     &            WORK(KIINDX4),WORK(KGETFD),LGETFD,AOMAT,DOREAL,       
                  1
Warning: Type mismatch in argument 'iindx4' at (1); passed REAL(8) to INTEGER(4)
[ 20%] Building Fortran object CMakeFiles/dalton.dir/DALTON/abacus/abalnr.F.o
[ 21%] Building Fortran object CMakeFiles/dalton.dir/DALTON/abacus/abaloc.F.o
[ 21%] Building Fortran object CMakeFiles/dalton.dir/DALTON/abacus/abalrs.F.o
/projects/p30969/dalton/DALTON/abacus/abalrs.F:237.18:

      CALL LRSDR1(WORK(KNABAT),WORK(KZERO),WORK(KWRK),LWRK)             
                  1
Warning: Type mismatch in argument 'nabaty' at (1); passed REAL(8) to INTEGER(4)
[ 21%] Building Fortran object CMakeFiles/dalton.dir/DALTON/abacus/abaltra.F.o
/projects/p30969/dalton/DALTON/abacus/abaltra.F:87.18:

      CALL TRLSET(WRK(KINDAO),WRK(KINDAC),WRK(KINDRS),IPRINT)           
                  1
Warning: Type mismatch in argument 'indao' at (1); passed REAL(8) to INTEGER(4)
/projects/p30969/dalton/DALTON/abacus/abaltra.F:298.34:

         CALL TRLRAO(LU2DER,IBXYZ,WRK(KIINDX4),H2LBUF,                  
                                  1
Warning: Type mismatch in argument 'iindx4' at (1); passed REAL(8) to INTEGER(4)
/projects/p30969/dalton/DALTON/abacus/abaltra.F:140.18:

     *            WRK(KINDAO),WRK(KINDAC),WRK(KINDRS),WRK(KINDDI),      
                  1
Warning: Type mismatch in argument 'indao' at (1); passed REAL(8) to INTEGER(4)
/projects/p30969/dalton/DALTON/abacus/abaltra.F:166.31:

      CALL TRLH2U(IBOPSY,H2LAC,WRK(KINDAC),WRK(KFREE))                  
                               1
Warning: Type mismatch in argument 'indac' at (1); passed REAL(8) to INTEGER(4)
[ 21%] Building Fortran object CMakeFiles/dalton.dir/DALTON/abacus/abamag.F.o
/projects/p30969/dalton/DALTON/abacus/abamag.F:513.21:

         CALL GET1IN(DUMMY,WORD,KCOMP,WORK(1),LWORK,LABINT,INTREP,      
                     1
Warning: Rank mismatch in argument 'sintma' at (1) (rank-1 and scalar)
/projects/p30969/dalton/DALTON/abacus/abamag.F:522.24:

            CALL GET1IN(DUMMY,WORD,KCOMP,WORK(1),LWORK,LABINT,INTREP,   
                        1
Warning: Rank mismatch in argument 'sintma' at (1) (rank-1 and scalar)
/projects/p30969/dalton/DALTON/abacus/abamag.F:531.24:

            CALL GET1IN(DUMMY,'DSUSCGO',KCOMP,WORK(1),LWORK,LABINT,     
                        1
Warning: Rank mismatch in argument 'sintma' at (1) (rank-1 and scalar)
/projects/p30969/dalton/DALTON/abacus/abamag.F:535.24:

            CALL GET1IN(DUMMY,WORD,KCOMP,WORK(1),LWORK,LABINT,INTREP,   
                        1
Warning: Rank mismatch in argument 'sintma' at (1) (rank-1 and scalar)
/projects/p30969/dalton/DALTON/abacus/abamag.F:565.30:

                  CALL GET1IN(DUMMY,'CM2    ',KCOMP,WORK(LWRK),LLEFT,   
                              1
Warning: Rank mismatch in argument 'sintma' at (1) (rank-1 and scalar)
/projects/p30969/dalton/DALTON/abacus/abamag.F:654.21:

         CALL GET1IN(DUMMY,'S2MAG  ',NCOMP,WORK(1),LWORK,LABINT,INTREP, 
                     1
Warning: Rank mismatch in argument 'sintma' at (1) (rank-1 and scalar)
/projects/p30969/dalton/DALTON/abacus/abamag.F:460.43:

     &            NNBASX,NNBAST,NBAST,WORD,WORK(KINTRP),WORK(KINTAD),   
                                           1
Warning: Type mismatch in argument 'intrep' at (1); passed REAL(8) to INTEGER(4)
/projects/p30969/dalton/DALTON/abacus/abamag.F:1775.27:

               CALL GET1IN(DUMMY,'SPIN-DI',NCOMP,WORK,LWORK,LABEL,      
                           1
Warning: Rank mismatch in argument 'sintma' at (1) (rank-1 and scalar)
/projects/p30969/dalton/DALTON/abacus/abamag.F:1801.24:

            CALL GET1IN(DUMMY,'SPIN-DI',NCOMP,WORK,LWORK,SDLAB,         
                        1
Warning: Rank mismatch in argument 'sintma' at (1) (rank-1 and scalar)
/projects/p30969/dalton/DALTON/abacus/abamag.F:1810.21:

         CALL GET1IN(DUMMY,'FERMI C',NCOMP,WORK,LWORK,FCLAB,            
                     1
Warning: Rank mismatch in argument 'sintma' at (1) (rank-1 and scalar)
/projects/p30969/dalton/DALTON/abacus/abamag.F:1818.21:

         CALL GET1IN(DUMMY,'SDFC   ',NCOMP,WORK,LWORK,SDLAB,            
                     1
Warning: Rank mismatch in argument 'sintma' at (1) (rank-1 and scalar)
/projects/p30969/dalton/DALTON/abacus/abamag.F:1629.24:

      CALL TRPRH1(SDLAB,WORK(KSDREP),FCLAB,WORK(KFCREP),                
                        1
Warning: Type mismatch in argument 'isdrep' at (1); passed REAL(8) to INTEGER(4)
/projects/p30969/dalton/DALTON/abacus/abamag.F:1636.21:

         CALL TRPRS1(WORK(KZERNR),WORK(KNABAT),                         
                     1
Warning: Type mismatch in argument 'zernrm' at (1); passed REAL(8) to LOGICAL(4)
[ 21%] Building Fortran object CMakeFiles/dalton.dir/DALTON/abacus/abamolden.F.o
[ 21%] Building Fortran object CMakeFiles/dalton.dir/DALTON/abacus/abander.F.o
/projects/p30969/dalton/DALTON/abacus/abander.F:5050.27:

     &                     WORK(KGRB),NCOOR,IDUMMY,LURSTR)              
                           1
Warning: Type mismatch in argument 'icrirp' at (1); passed REAL(8) to INTEGER(4)
/projects/p30969/dalton/DALTON/abacus/abander.F:2890.56:

                        CALL GTEIND(IADRSS,IDDCMP,NCVAL,WORK(KITCMP),   
                                                        1
Warning: Type mismatch in argument 'itcmp' at (1); passed REAL(8) to INTEGER(4)
/projects/p30969/dalton/DALTON/abacus/abander.F:3057.56:

                        CALL GTEIND(IADRSS,IDDCMP,NCVAL,WORK(KITCMP),   
                                                        1
Warning: Type mismatch in argument 'itcmp' at (1); passed REAL(8) to INTEGER(4)
/projects/p30969/dalton/DALTON/abacus/abander.F:1675.58:

     &          IADRSS,KDPMTX,ICRIRP,INDSTP,INDTMP,IDCOMP,WORK(KIMAX),  
                                                          1
Warning: Type mismatch in argument 'imax' at (1); passed REAL(8) to INTEGER(4)
/projects/p30969/dalton/DALTON/abacus/abander.F:1754.38:

     &           ICRIRP,INDSTP,IDCOMP,WORK(KIMAX),WORK(KIMIN),          
                                      1
Warning: Type mismatch in argument 'imax' at (1); passed REAL(8) to INTEGER(4)
/projects/p30969/dalton/DALTON/abacus/abander.F:933.28:

     &        KDPMTX,NMIDPC,WORK(KIADRS),WORK(KINDST),WORK(KINDTM),     
                            1
Warning: Type mismatch in argument 'iadrss' at (1); passed REAL(8) to INTEGER(4)
/projects/p30969/dalton/DALTON/abacus/abander.F:1076.23:

     &                 WORK(KNATYP),WORK(KNMSSP),LWRK,IPRINT)           
                       1
Warning: Type mismatch in argument 'nattyp' at (1); passed REAL(8) to INTEGER(4)
/projects/p30969/dalton/DALTON/abacus/abander.F:1194.34:

     &              KDPMTX,NMIDPC,WORK(KIADRS),WORK(KINDST),            
                                  1
Warning: Type mismatch in argument 'iadrss' at (1); passed REAL(8) to INTEGER(4)
/projects/p30969/dalton/DALTON/abacus/abander.F:661.31:

     &            WORK(KLAST) ,WORK(KDPMTX),WORK(KNIDPC),WORK(KICRIR),  
                               1
Warning: Type mismatch in argument 'kdpmtx' at (1); passed REAL(8) to INTEGER(4)
[ 21%] Building Fortran object CMakeFiles/dalton.dir/DALTON/abacus/abandsym.F.o
/projects/p30969/dalton/DALTON/abacus/abandsym.F:1054.48:

         CALL SRTSCR(SYMCOR,WORK(KTMPCR),ICRIRP,WORK(KICTMP),IPRINT)    
                                                1
Warning: Type mismatch in argument 'ictmp' at (1); passed REAL(8) to INTEGER(4)
/projects/p30969/dalton/DALTON/abacus/abandsym.F:142.40:

     &               WORK(KLAST),ICRIRP,WORK(KNSTBC),LWRK,IPRINT)       
                                        1
Warning: Type mismatch in argument 'nstbct' at (1); passed REAL(8) to INTEGER(4)
/projects/p30969/dalton/DALTON/abacus/abandsym.F:1307.56:

         CALL SYMMLT(GRIREP,INDSTP,ICRIRP,IREPST,IRPDEG,WORK(KKIRPD),   
                                                        1
Warning: Type mismatch in argument 'kirpdg' at (1); passed REAL(8) to INTEGER(4)
/projects/p30969/dalton/DALTON/abacus/abandsym.F:1361.30:

     &                        WORK(KKIRPD),WORK(KIDDEG),WORK(KIDEGI),   
                              1
Warning: Type mismatch in argument 'kirpdg' at (1); passed REAL(8) to INTEGER(4)
/projects/p30969/dalton/DALTON/abacus/abandsym.F:1434.33:

     &                           WORK(KKIRPD),WORK(KIDDEG),WORK(KIDEGI),
                                 1
Warning: Type mismatch in argument 'kirpdg' at (1); passed REAL(8) to INTEGER(4)
/projects/p30969/dalton/DALTON/abacus/abandsym.F:1488.45:

     &                                IRPDEG,WORK(KKIRPD),WORK(KIDDEG), 
                                             1
Warning: Type mismatch in argument 'kirpdg' at (1); passed REAL(8) to INTEGER(4)
/projects/p30969/dalton/DALTON/abacus/abandsym.F:3710.45:

            CALL SYMMLT(GRIREP,INDTMP,ICRIRP,WORK(KIRPST),WORK(KIRPDG), 
                                             1
Warning: Type mismatch in argument 'irepst' at (1); passed REAL(8) to INTEGER(4)
/projects/p30969/dalton/DALTON/abacus/abandsym.F:1523.51:

     &                  IINNER,IORDR,IRSRDR,NMPRTN,WORK(KIDCTP),        
                                                   1
Warning: Type mismatch in argument 'idxtmp' at (1); passed REAL(8) to INTEGER(4)
/projects/p30969/dalton/DALTON/abacus/abandsym.F:2245.31:

            CALL SRTNCF(EQUMTX,WORK(KITMPR),ICRWMX,WORK(KITMPE),8,3,    
                               1
Warning: Type mismatch in argument 'itmprm' at (1); passed REAL(8) to INTEGER(4)
/projects/p30969/dalton/DALTON/abacus/abandsym.F:2254.43:

            CALL DIAGUD(EQUMTX,TCOEFF,IDEP,WORK(KIRNDX),WORK(KZINDX),   
                                           1
Warning: Type mismatch in argument 'irindx' at (1); passed REAL(8) to INTEGER(4)
/projects/p30969/dalton/DALTON/abacus/abandsym.F:2335.48:

               CALL CHKLCP(DCOEFF,KDPMTX,ICRIRP,WORK(KIDXTP),           
                                                1
Warning: Type mismatch in argument 'idxtmp' at (1); passed REAL(8) to INTEGER(4)
/projects/p30969/dalton/DALTON/abacus/abandsym.F:2059.38:

     &                  NMIDPC,ICRIRP,WORK(KIDXTS),LDPMTX,IFRSTD,NLDPMX,
                                      1
Warning: Type mismatch in argument 'idxtst' at (1); passed REAL(8) to INTEGER(4)
/projects/p30969/dalton/DALTON/abacus/abandsym.F:2648.31:

            CALL SRTNCF(EQUMTX,WORK(KITMPR),ICRWMX,WORK(KITMPE),ITHDDM, 
                               1
Warning: Type mismatch in argument 'itmprm' at (1); passed REAL(8) to INTEGER(4)
/projects/p30969/dalton/DALTON/abacus/abandsym.F:2656.43:

            CALL DIAGUD(EQUMTX,TCOEFF,IDEP,WORK(KIRNDX),WORK(KZINDX),   
                                           1
Warning: Type mismatch in argument 'irindx' at (1); passed REAL(8) to INTEGER(4)
/projects/p30969/dalton/DALTON/abacus/abandsym.F:2744.48:

               CALL CHKLCP(DCOEFF,KDPMTX,ICRIRP,WORK(KIDXTP),           
                                                1
Warning: Type mismatch in argument 'idxtmp' at (1); passed REAL(8) to INTEGER(4)
/projects/p30969/dalton/DALTON/abacus/abandsym.F:2069.38:

     &                  NMIDPC,ICRIRP,WORK(KIDXTS),LDPMTX,IFRSTD,NLDPMX,
                                      1
Warning: Type mismatch in argument 'idxtst' at (1); passed REAL(8) to INTEGER(4)
[ 21%] Building Fortran object CMakeFiles/dalton.dir/DALTON/abacus/abanuc.F.o
[ 22%] Building Fortran object CMakeFiles/dalton.dir/DALTON/abacus/abanvib.F.o
[ 22%] Building Fortran object CMakeFiles/dalton.dir/DALTON/abacus/abaop2.F.o
[ 22%] Building Fortran object CMakeFiles/dalton.dir/DALTON/abacus/abaopg.F.o
[ 22%] Building Fortran object CMakeFiles/dalton.dir/DALTON/abacus/abaopt.F.o
/projects/p30969/dalton/DALTON/abacus/abaopt.F:1888.48:

     &           WORK(KEVEC),CSTEP,WORK(KTEMP1),WORK(KTEMP2))           
                                                1
Warning: Type mismatch in argument 'nont' at (1); passed REAL(8) to INTEGER(4)
/projects/p30969/dalton/DALTON/abacus/abaopt.F:2149.51:

     &              WORK(KEVEC),CSTEP,WORK(KTEMP1),WORK(KTEMP2))        
                                                   1
Warning: Type mismatch in argument 'nont' at (1); passed REAL(8) to INTEGER(4)
[ 22%] Building Fortran object CMakeFiles/dalton.dir/DALTON/abacus/abaort.F.o
[ 22%] Building Fortran object CMakeFiles/dalton.dir/DALTON/abacus/abapcm.F.o
[ 22%] Building Fortran object CMakeFiles/dalton.dir/DALTON/abacus/abaptr.F.o
/projects/p30969/dalton/DALTON/abacus/abaptr.F:137.34:

     &             WORK(ISCM3+1), WORK(ILCM3+1), WORK(ILCM4+1),         
                                  1
Warning: Type mismatch in argument 'ibuf' at (1); passed REAL(8) to INTEGER(8)
/projects/p30969/dalton/DALTON/abacus/abaptr.F:171.18:

      CALL PT1SOR(WORK(ILCM1+1), WORK(ILCM1+1), WORK(ISCM2+1),          
                  1
Warning: Type mismatch in argument 'isort' at (1); passed REAL(8) to INTEGER(8)
/projects/p30969/dalton/DALTON/abacus/abaptr.F:218.34:

     *             WORK(ILCM2+1), WORK(ISCM2+1), WORK(ISCM3+1),         
                                  1
Warning: Type mismatch in argument 'ibin' at (1); passed REAL(8) to INTEGER(8)
/projects/p30969/dalton/DALTON/abacus/abaptr.F:1986.42:

      CALL PVCMP(WORK(KPVAO),WORK(KPVTRA),WORK(KIBUF),WORK(KRBUF),LBUF, 
                                          1
Warning: Type mismatch in argument 'ibuf' at (1); passed REAL(8) to INTEGER(8)
/projects/p30969/dalton/DALTON/abacus/abaptr.F:1436.29:

      CALL PSORT(IWORK(JBUF),IWORK(JRBUF),LBUF,                         
                             1
Warning: Type mismatch in argument 'buf' at (1); passed INTEGER(8) to REAL(8)
[ 22%] Building Fortran object CMakeFiles/dalton.dir/DALTON/abacus/abaqm3.F.o
[ 22%] Building Fortran object CMakeFiles/dalton.dir/DALTON/abacus/abaqmmm.F.o
[ 23%] Building Fortran object CMakeFiles/dalton.dir/DALTON/abacus/abaqpg.F.o
[ 23%] Building Fortran object CMakeFiles/dalton.dir/DALTON/abacus/abaqr.F.o
[ 23%] Building Fortran object CMakeFiles/dalton.dir/DALTON/abacus/abarhs.F.o
/projects/p30969/dalton/DALTON/abacus/abarhs.F:2919.23:

      CALL OFABH1(UMOG,WORK(KIBUF),WORK(KAOBUF),                        
                       1
Warning: Type mismatch in argument 'iindx4' at (1); passed REAL(8) to INTEGER(4)
/projects/p30969/dalton/DALTON/abacus/abarhs.F:2975.42:

      CALL RUMOG1(UMOGA,NORBT,NOH2,NOLOND,WORK(KIINDX4),X,WORK(KLAST))  
                                          1
Warning: Type mismatch in argument 'iindx4' at (1); passed REAL(8) to INTEGER(4)
/projects/p30969/dalton/DALTON/abacus/abarhs.F:3947.41:

     &            LWRK,ICOOR,ISCOOR,ISYM,WORK(KSYRLM),IPRMAX)           
                                         1
Warning: Type mismatch in argument 'isyrlm' at (1); passed REAL(8) to INTEGER(4)
/projects/p30969/dalton/DALTON/abacus/abarhs.F:3403.28:

      CALL PSORH1(NODV,WMAT,WORK(KINTAD),LABINT,                        
                            1
Warning: Type mismatch in argument 'intadr' at (1); passed REAL(8) to INTEGER(4)
[ 23%] Building Fortran object CMakeFiles/dalton.dir/DALTON/abacus/abarint.F.o
/projects/p30969/dalton/DALTON/abacus/abarint.F:47.25:

      CALL FNDRED(TMPMAT,TMPMT2)                                        
                         1
Warning: Type mismatch in argument 'ibond' at (1); passed REAL(8) to INTEGER(4)

Post by **magnus** » 10 Sep 2019, 20:45

The warnings are not problematic. At least not in terms of producing a working executable. The fact that all the tests fail is of course a problem. Could you try to run a single test showing also the output, e.g., as follows:

Code: Select all

ctest -R dft_camb3lyp --output-on-failure

and provide the output?

Also I noticed that you're using GCC together with MKL. Not that this is a problem, I'm just wondering if this is intentional? I assume that you also have Intel compilers available. If this is the case and you want to use them, you can force it by specifying:

Code: Select all

./setup --fc=ifort --cc=icc --cxx=icpc

LEHPPD · Post by **LEHPPD** » 11 Sep 2019, 04:43

Hi,

Thanks for the reply.
I tried to run the single test and got

Code: Select all

[phd668@quser21 build]$ ctest -R dft_camb3lyp --output-on-failure
Test project /projects/p30969/dalton/build
    Start  9: dft_camb3lyp
1/2 Test  #9: dft_camb3lyp .....................***Failed    0.83 sec

running test: dft_camb3lyp H_aug-cc-pVTZ
Traceback (most recent call last):
  File "/projects/p30969/dalton/DALTON/test/dft_camb3lyp/test", line 25, in <module>
    test.run(['dft_camb3lyp.dal'], ['H_aug-cc-pVTZ.mol'], f={'out': f})
  File "/projects/p30969/dalton/DALTON/test/dft_camb3lyp/../runtest_dalton.py", line 115, in run
    write_stderr(self.log, str(e))
UnicodeEncodeError: 'ascii' codec can't encode character u'\u2018' in position 480: ordinal not in range(128)

    Start 10: dft_camb3lyp_magsus
2/2 Test #10: dft_camb3lyp_magsus ..............***Failed    0.51 sec

running test: dft_camb3lyp_magsus HOF_6-31Gss
Traceback (most recent call last):
  File "/projects/p30969/dalton/DALTON/test/dft_camb3lyp_magsus/test", line 31, in <module>
    test.run(['dft_camb3lyp_magsus.dal'], ['HOF_6-31Gss.mol'], f={'out': f})
  File "/projects/p30969/dalton/DALTON/test/dft_camb3lyp_magsus/../runtest_dalton.py", line 115, in run
    write_stderr(self.log, str(e))
UnicodeEncodeError: 'ascii' codec can't encode character u'\u2018' in position 485: ordinal not in range(128)


0% tests passed, 2 tests failed out of 2

Label Time Summary:
dalton     =   1.34 sec*proc (2 tests)
dft        =   1.34 sec*proc (2 tests)
medium     =   0.51 sec*proc (1 test)
runtest    =   1.34 sec*proc (2 tests)
short      =   0.83 sec*proc (1 test)

Total Test time (real) =   1.51 sec

The following tests FAILED:
	  9 - dft_camb3lyp (Failed)
	 10 - dft_camb3lyp_magsus (Failed)
Errors while running CTest
[phd668@quser21 build]$

I didn't know that using the combination of GCC and MKL would cause problems. So I tried your suggestion using Intel compilers. The warnings disappear this time, but all tests are still failed. The following message is the output when I run the single test again. The results are the same as the previous situation except that it takes a shorter time to fail.

Code: Select all

[phd668@quser21 build]$ ctest -R dft_camb3lyp --output-on-failure
Test project /projects/p30969/dalton/build
    Start  9: dft_camb3lyp
1/2 Test  #9: dft_camb3lyp .....................***Failed    0.43 sec

running test: dft_camb3lyp H_aug-cc-pVTZ
Traceback (most recent call last):
  File "/projects/p30969/dalton/DALTON/test/dft_camb3lyp/test", line 25, in <module>
    test.run(['dft_camb3lyp.dal'], ['H_aug-cc-pVTZ.mol'], f={'out': f})
  File "/projects/p30969/dalton/DALTON/test/dft_camb3lyp/../runtest_dalton.py", line 115, in run
    write_stderr(self.log, str(e))
UnicodeEncodeError: 'ascii' codec can't encode character u'\u2018' in position 480: ordinal not in range(128)

    Start 10: dft_camb3lyp_magsus
2/2 Test #10: dft_camb3lyp_magsus ..............***Failed    0.39 sec

running test: dft_camb3lyp_magsus HOF_6-31Gss
Traceback (most recent call last):
  File "/projects/p30969/dalton/DALTON/test/dft_camb3lyp_magsus/test", line 31, in <module>
    test.run(['dft_camb3lyp_magsus.dal'], ['HOF_6-31Gss.mol'], f={'out': f})
  File "/projects/p30969/dalton/DALTON/test/dft_camb3lyp_magsus/../runtest_dalton.py", line 115, in run
    write_stderr(self.log, str(e))
UnicodeEncodeError: 'ascii' codec can't encode character u'\u2018' in position 485: ordinal not in range(128)


0% tests passed, 2 tests failed out of 2

Label Time Summary:
dalton     =   0.82 sec*proc (2 tests)
dft        =   0.82 sec*proc (2 tests)
medium     =   0.39 sec*proc (1 test)
runtest    =   0.82 sec*proc (2 tests)
short      =   0.43 sec*proc (1 test)

Total Test time (real) =   0.88 sec

The following tests FAILED:
	  9 - dft_camb3lyp (Failed)
	 10 - dft_camb3lyp_magsus (Failed)
Errors while running CTest
[phd668@quser21 build]$

The complete output from running ./setup, compiling and testing is attached here.

dalton quest make error 5.txt: (155.83 KiB) Downloaded 14 times

Thank you again for your patience.

Post by **magnus** » 11 Sep 2019, 07:34

Looks like a Python issue. Perhaps too old version of Python. What does "python --version" say?

Sorry, I didn't mean to imply that there is a problem combining GCC and MKL. It was just an FYI in case it wasn't intentional.

LEHPPD · Post by **LEHPPD** » 12 Sep 2019, 02:57

Hi,

Python's version is Python 2.7.5. I just switched to Python 3.6 and tried it again, but all tests are still failed.
May I know why you suspect that Python's version could be the problem? Thanks!
I am sorry that I misread your reply about GCC and MKL combination, but change to that does remove the warnings though it might be the reason why tests are failed.

Post by **magnus** » 12 Sep 2019, 08:55

Ok, Python 2.7.5 should be fine. The reason I suspect Python is the following error which comes from the Python test script:

UnicodeEncodeError: 'ascii' codec can't encode character u'\u2018' in position 480: ordinal not in range(128)

Do you get the same message when using Python 3?

Post by **bast** » 13 Sep 2019, 15:37

I just tried to reproduce this with Python 2 and could not. I suspect that what we see is a side effect of another problem. I recommend that you try to run this example directly like so:

Code: Select all

$ cd DALTON/test/dft_camb3lyp/
$ ./test -b ../../../build

Then please look at the output dft_camb3lyp_H_aug-cc-pVTZ.out. Does it look good?
Did you get any errors? I am asking because the fact that the test script complains about non-ascii characters in stderr makes me wonder whether there is not something strange in stderr which would point at the real problem.

LEHPPD · Post by **LEHPPD** » 15 Sep 2019, 16:08

Hello magnus,

It seems that using python 3 has another problem of not being able to create the scratch directory. The error output is shown below.

Code: Select all

[phd668@quser21 build]$ python --version
Python 3.6.0 :: Anaconda 4.3.0 (64-bit)
[phd668@quser21 build]$ ctest -R dft_camb3lyp --output-on-failure
Test project /projects/p30969/dalton/build
    Start  9: dft_camb3lyp
1/2 Test  #9: dft_camb3lyp .....................***Failed    0.22 sec
ERROR: crash during ['/projects/p30969/dalton/build/dalton', '-noarch', '-nobackup', 'dft_camb3lyp', 'H_aug-cc-pVTZ']
which: no mpirun in (/opt/intel/composer_xe_2013.2.146/bin/intel64:/opt/intel/composer_xe_2013.2.146/debugger/gui/intel64:/software/java/jdk1.8.0_25/bin:/software/java/jdk1.8.0_25/jre/bin:/software/cmake/3.12.0/bin:/software/anaconda3.6/bin:/hpc/slurm/northwestern/usertools:/usr/lib64/qt-3.3/bin:/usr/local/bin:/usr/bin:/usr/lpp/mmfs/bin:/opt/ibutils/bin)
mkdir: cannot create directory ‘/scratch/DALTON_scratch_phd668’: Permission denied

running test: dft_camb3lyp H_aug-cc-pVTZ

    Start 10: dft_camb3lyp_magsus
2/2 Test #10: dft_camb3lyp_magsus ..............***Failed    0.21 sec
ERROR: crash during ['/projects/p30969/dalton/build/dalton', '-noarch', '-nobackup', 'dft_camb3lyp_magsus', 'HOF_6-31Gss']
which: no mpirun in (/opt/intel/composer_xe_2013.2.146/bin/intel64:/opt/intel/composer_xe_2013.2.146/debugger/gui/intel64:/software/java/jdk1.8.0_25/bin:/software/java/jdk1.8.0_25/jre/bin:/software/cmake/3.12.0/bin:/software/anaconda3.6/bin:/hpc/slurm/northwestern/usertools:/usr/lib64/qt-3.3/bin:/usr/local/bin:/usr/bin:/usr/lpp/mmfs/bin:/opt/ibutils/bin)
mkdir: cannot create directory ‘/scratch/DALTON_scratch_phd668’: Permission denied

running test: dft_camb3lyp_magsus HOF_6-31Gss


0% tests passed, 2 tests failed out of 2

Label Time Summary:
dalton     =   0.43 sec*proc (2 tests)
dft        =   0.43 sec*proc (2 tests)
medium     =   0.21 sec*proc (1 test)
runtest    =   0.43 sec*proc (2 tests)
short      =   0.22 sec*proc (1 test)

Total Test time (real) =   0.47 sec

The following tests FAILED:
	  9 - dft_camb3lyp (Failed)
	 10 - dft_camb3lyp_magsus (Failed)
Errors while running CTest

Post by **bast** » 15 Sep 2019, 16:13

And are able/allowed to create it manually?

Code: Select all

mkdir -p /scratch/DALTON_scratch_phd668

I would expect that no.

LEHPPD · Post by **LEHPPD** » 15 Sep 2019, 16:25

Hi bast,

Thanks for the reply.
Switching back to python 2.7.5, running the example test has the same 'ascii' problem as shown in the output below. I forgot to take a look a the output file. I will do that when the HPC cluster is done with upgrading on 9/21.

Code: Select all

[phd668@quser21 dalton]$ cd DALTON/test/dft_camb3lyp/
[phd668@quser21 dft_camb3lyp]$ ./test -b ../../../build

running test: dft_camb3lyp H_aug-cc-pVTZ
Traceback (most recent call last):
  File "./test", line 25, in <module>
    test.run(['dft_camb3lyp.dal'], ['H_aug-cc-pVTZ.mol'], f={'out': f})
  File "./../runtest_dalton.py", line 115, in run
    write_stderr(self.log, str(e))
UnicodeEncodeError: 'ascii' codec can't encode character u'\u2018' in position 465: ordinal not in range(128)

Post by **bast** » 15 Sep 2019, 16:53

It is possible that this is the same problem: not being able to create the temporary directory. It can be that /scratch does not exist or that you do not have permissions to write to it.

Post by **magnus** » 19 Sep 2019, 07:35

To change the path where the scratch directory is created, you can export DALTON_TMPDIR before you run the tests, e.g.

Code: Select all

export DALTON_TMPDIR=/path/to/scratch

LEHPPD · Post by **LEHPPD** » 01 Oct 2019, 03:21

Yes, I don't have the permission to write in the home directory, so I followed magnus' suggestion to export DALTON_TMPDIR to another folder and run the following test again. It showed passed this time!

Code: Select all

$ cd DALTON/test/dft_camb3lyp/
$ ./test -b ../../../build

Also, the tests are passed when running ctest.
I really appreciate your help in resolving this problem.

Post by **magnus** » 01 Oct 2019, 06:39

Great! Good luck with your calculations

Post by **bast** » 01 Oct 2019, 10:28

Super! Glad it works now.

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