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libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io
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Error in Installing QUIP/GAP #648

Closed Eadedeji closed 1 week ago

Eadedeji commented 3 weeks ago

Hi,

I am having this error below while trying to install QUIP/GAP. after "make config".

Unable to determine SIZEOF_FORTRAN_T Check that your compiler is working and try again! Build error: make[1]: Entering directory ' /,...../QUIP/build/linux_x86_64_gfortran' gfortran -x f95-cpp-input -ffree-line-length-none -ffree-form -fno-second-underscore -fPIC -fno-realloc-lhs -I/xxxxxxxx/xxxxxx/x/xxxxxxx/QUIP/src/libAtoms -I/xxxx/xxxxx/x/usr/QUIP/src/fox/objs.linux_x86_64_gfortran/finclude y -I -O3 -DGETARG_F2003 -DGETENV_F2003 -DGFORTRAN -DFORTRAN_UNDERSCORE -D'GIT_VERSION="https://github.com/libAtoms/QUIP.git,v0.9.14-10-g694dc9c0d"' -D'GAP_VERSION=1686220958' -D'QUIP_ARCH="linux_x86_64_gfortran"' -D'SIZEOF_FORTRAN_T=' -DHAVE_NETCDF4 -DHAVE_MDCORE -DHAVE_GAP -DHAVE_TB -DHAVE_PRECON -DHAVE_QR -DSCALAPACK -DHAVE_LOTF -DHAVE_CP2K -DHAVE_ONIOM -DHAVE_LOCAL_E_MIX sizeof_fortran_t.f90 -o sizeof_fortran_t f951: Warning: Nonexistent include directory ‘/xxxxxxx/xxxxx/x/usr/QUIP/src/fox/objs.linux_x86_64_gfortran/finclude’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘-O3’ [-Wmissing-include-dirs] f951: Fatal Error: y: No such file or directory compilation terminated. f951: Warning: Nonexistent include directory ‘/xxxxxx/xxxxx/x/xxxxxx/QUIP/src/fox/objs.linux_x86_64_gfortran/finclude’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘-O3’ [-Wmissing-include-dirs] make[1]: *** [Makefile:10: sizeof_fortran_t] Error 1 make[1]: Leaving directory '/xxxxxxxxx/xx/x/xxxxxxxx/QUIP/build/linux_x86_64_gfortran'

make: *** [Makefile.config:178: config] Error

Any idea what I could be doing wrong. Thank you.

jameskermode commented 3 weeks ago

What platform are you on? If you don't need the parallel MPI functionality I would strongly suggest starting with the pre-bulid binary installation available via pip install quippy-ase. This also installs a serial version of the gap_fit program.

Eadedeji commented 2 weeks ago

Good morning, Prof. Thank you for your quick response. I am a beginner at using QUIP/GAP, I am working in a cluster environment, so I thought MPI parallelization would be the best option, However, I have been able to compile QUIP without the initial error but with some new ones. Kindly see below for details.

  1. I started a fresh installation using after “make distclean and removing the QUIP directory
  2. Quip download xxxxxx/xxxxxx/x/eadedeji/QUIP (base) eadedeji@serrver::~/QUIP> make config Using QUIP_ARCH=linux_x86_64_gfortran, MODULES=libAtoms Potentials Utils, QUIP_ROOT=/xxxxxx/xxxxxx/x/eadedeji/QUIP

In the following, hit enter to accept the defaults.

BUILD OPTIONS

Please enter the linking options for LAPACK and BLAS libraries: Default: -llapack -lblas

Please enter the preferred python command: Default: /xxxxxx/xxxxxx/x/eadedeji/anaconda3/bin/python

Please enter the preferred pip command: Default: /xxxxxx/xxxxxx/x/eadedeji/anaconda3/bin/pip

Please enter any other extra linking options: Default: none

OPTIONAL INTERNAL FEATURES

Would you like to compile with CP2K support? [y/n] Default: n y

Would you like to compile with VASP support? [y/n] Default: n y

Would you like to compile with Tight Binding (TB) support? [y/n] Default: n y

Would you like to compile with preconditioned minimisation support? (not working with Intel compiler) [y/n] Default: y

Would you like to compile with Learn-on-the-fly (LOTF) support? [y/n] Default: n y

Would you like to compile with ONIOM support? [y/n] Default: n y

Would you like to compile with LOCAL_E_MIX support? [y/n] Default: n y

Would you like to compile with QuasiContinuum wrapper support? [y/n] Default: n y

OPTIONAL FEATURES (EXTRA CODE REQUIRED)

Would you like to compile with GAP support ? [y/n] Default: n y

Would you like to turn on QR decomposition for some GAP operations? [y/n] Default: y

Would you like to compile with ScaLAPACK? [y/n] Default: n

Checking for ThirdParty directory... Not found.

Would you like to compile with TTM3-F support? [y/n] Default: n

Would you like to compile with SCME support ? [y/n] Default: n

Would you like to compile with MTP support ? [y/n] Default: n

Would you like to compile with many-body dispersion support ? [y/n] Default: n

Would you like to compile with TTM_NF support ? [y/n] Default: n

Would you like to compile with CH4 support ? [y/n] Default: n

OPTIONAL EXTERNAL LIBRARIES

Would you like to compile with NetCDF4 support? [y/n] Default: n

Please enter directories where MDCORE libraries are kept: Default: no MDCORE present

Please enter directory where the ASAP library is kept: Default: no ASAP library present

Please enter directories where CGAL libraries are kept: Default: no CGAL present

Please enter directories where METIS libraries are kept: Default: no METIS present

Please enter directories where LMTO_TBE libraries are kept: Default: no LMTO_TBE present

  1. See below the error message I got during “make”

/xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms /cutil.c: In function ‘pointerto’: /xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/cutil.c:273:11: warning: cast from pointer to integer of different size [-Wpointer-to-int-cast] 273 | return ((int) p); | ^ gcc -fPIC -I/xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms -I/xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/fox/objs.linux_x86_64_gfortran/finclude -O3 -DGETARG_F2003 -DGETENV_F2003 -DGFORTRAN -DFORTRAN_UNDERSCORE -D'GIT_VERSION="https://github.com/libAtoms/QUIP.git,v0.9.14-10-g694dc9c0d-dirty"' -D'GAP_VERSION=1686220958' -D'QUIP_ARCH="linux_x86_64_gfortran"' -D'SIZEOF_FORTRAN_T=2' -DHAVE_GAP -DHAVE_TB -DHAVE_PRECON -DHAVE_QR -DHAVE_LOTF -DHAVE_CP2K -DHAVE_ONIOM -DHAVE_LOCAL_E_MIX -c /xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/netcdf.c gcc -fPIC -I/xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms -I/xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/fox/objs.linux_x86_64_gfortran/finclude -O3 -DGETARG_F2003 -DGETENV_F2003 -DGFORTRAN -DFORTRAN_UNDERSCORE -D'GIT_VERSION="https://github.com/libAtoms/QUIP.git,v0.9.14-10-g694dc9c0d-dirty"' -D'GAP_VERSION=1686220958' -D'QUIP_ARCH="linux_x86_64_gfortran"' -D'SIZEOF_FORTRAN_T=2' -DHAVE_GAP -DHAVE_TB -DHAVE_PRECON -DHAVE_QR -DHAVE_LOTF -DHAVE_CP2K -DHAVE_ONIOM -DHAVE_LOCAL_E_MIX -c /xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/xyz.c In file included from /xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/xyz.c:50: /xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/xyz.c: In function ‘xyz_find_index’: /xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/libatoms.h:127:303: warning: ‘return’ with no value, in function returning non-void 127 | ror_h_line, &error_h_kind, strlen(error_h_info), strlen(FILE)); if (error != NULL) { *error = error_h_kind; return; } else c_errorabort(error) | ^~

/xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/xyz.c:180:5: note: in expansion of macro ‘RAISE_ERROR_WITH_KIND’ 180 | RAISE_ERROR_WITH_KIND(ERROR_IO, "Cannot access xyz file %s\n", fname); | ^~~~~ /xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/xyz.c:169:5: note: declared here 169 | int xyz_find_index(char fname, char indexname, int do_update, int error) { | ^~~~~~ /xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/libatoms.h:127:303: warning: ‘return’ with no value, in function returning non-void 127 | ror_h_line, &error_h_kind, strlen(error_h_info), strlen(FILE)); if (error != NULL) { *error = error_h_kind; return; } else c_errorabort(error) | ^~

/xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/xyz.c:203:7: note: in expansion of macro ‘RAISE_ERROR_WITH_KIND’ 203 | RAISE_ERROR_WITH_KIND(ERROR_IO, "Cannot stat xyz file %s\n", fname); | ^~~~~ /xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/xyz.c:169:5: note: declared here 169 | int xyz_find_index(char fname, char indexname, int do_update, int error) { | ^~~~~~ /xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/libatoms.h:127:303: warning: ‘return’ with no value, in function returning non-void 127 | ror_h_line, &error_h_kind, strlen(error_h_info), strlen(FILE)); if (error != NULL) { *error = error_h_kind; return; } else c_errorabort(error) | ^~

/xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/xyz.c:206:7: note: in expansion of macro ‘RAISE_ERROR_WITH_KIND’ 206 | RAISE_ERROR_WITH_KIND(ERROR_IO, "Cannot stat xyz.idx file %s\n", fname); | ^~~~~ /xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/xyz.c:169:5: note: declared here 169 | int xyz_find_index(char fname, char indexname, int do_update, int error) { | ^~~~~~ /xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/xyz.c: In function ‘xyz_read_index’: /xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/libatoms.h:127:303: warning: ‘return’ with no value, in function returning non-void 127 | ror_h_line, &error_h_kind, strlen(error_h_info), strlen(FILE)); if (error != NULL) { *error = error_h_kind; return; } else c_errorabort(error) | ^~

/xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/xyz.c:224:5: note: in expansion of macro ‘RAISE_ERROR_WITH_KIND’ 224 | RAISE_ERROR_WITH_KIND(ERROR_IO, "Index file %s cannot be opened\n", indexname); | ^~~~~ /xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/xyz.c:214:5: note: declared here 214 | int xyz_read_index(char indexname, long frames, int atoms, int frames_array_size, int error) { | ^~~~~~ /xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/libatoms.h:127:303: warning: ‘return’ with no value, in function returning non-void 127 | ror_h_line, &error_h_kind, strlen(error_h_info), strlen(FILE)); if (error != NULL) { error = error_h_kind; return; } else c_errorabort(error) | ^~

/xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/xyz.c:227:5: note: in expansion of macro ‘RAISE_ERROR_WITH_KIND’ 227 | RAISE_ERROR_WITH_KIND(ERROR_IO, "Index file %s is empty\n",indexname); | ^~~~~ /xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/xyz.c:214:5: note: declared here 214 | int xyz_read_index(char indexname, long frames, int atoms, int frames_array_size, int error) { | ^~~~~~ /xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/libatoms.h:127:303: warning: ‘return’ with no value, in function returning non-void 127 | ror_h_line, &error_h_kind, strlen(error_h_info), strlen(FILE)); if (error != NULL) { error = error_h_kind; return; } else c_errorabort(error) | ^~

/xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/xyz.c:233:7: note: in expansion of macro ‘RAISE_ERROR_WITH_KIND’ 233 | RAISE_ERROR_WITH_KIND(ERROR_IO, "Premature end of indexfile %s\n",indexname); | ^~~~~ /xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/xyz.c:214:5: note: declared here 214 | int xyz_read_index(char indexname, long frames, int atoms, int frames_array_size, int error) { | ^~~~~~ /xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/xyz.c: In function ‘xyz_update_index’: /xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/libatoms.h:127:303: warning: ‘return’ with no value, in function returning non-void 127 | ror_h_line, &error_h_kind, strlen(error_h_info), strlen(FILE)); if (error != NULL) { error = error_h_kind; return; } else c_errorabort(error) | ^~

/xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/xyz.c:250:5: note: in expansion of macro ‘RAISE_ERROR_WITH_KIND’ 250 | RAISE_ERROR_WITH_KIND(ERROR_IO, "xyz_update_index: cannot open %s for reading", fname); | ^~~~~ /xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/xyz.c:243:5: note: declared here 243 | int xyz_update_index(char fname, char indexname, long frames, int atoms, int frames_array_size, int nframes, int error) { | ^~~~ /xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/libatoms.h:127:303: warning: ‘return’ with no value, in function returning non-void 127 | ror_h_line, &error_h_kind, strlen(error_h_info), strlen(FILE)); if (error != NULL) { *error = error_h_kind; return; } else c_errorabort(error) | ^~

/xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/xyz.c:281:7: note: in expansion of macro ‘RAISE_ERROR_WITH_KIND’ 281 | RAISE_ERROR_WITH_KIND(ERROR_IO, "xyz_find_frames: malformed XYZ file %s at frame %d\n",fname,nframes); | ^~~~~ /xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/xyz.c:243:5: note: declared here 243 | int xyz_update_index(char fname, char indexname, long frames, int atoms, int frames_array_size, int nframes, int error) { | ^~~~ /xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/xyz.c: In function ‘xyz_find_frames’: /xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/libatoms.h:128:155: warning: ‘return’ with no value, in function returning non-void 128 | *error != ERROR_NONE) { error_h_line = LINE; c_pusherror(FILE, &error_h_line, error, strlen(FILE)); return; } | ^~

/xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/xyz.c:346:3: note: in expansion of macro ‘PASS_ERROR’ 346 | PASS_ERROR; | ^~~~~~ /xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/xyz.c:337:5: note: declared here 337 | int xyz_find_frames(char fname, long frames, int atoms, int frames_array_size, int error) { | ^~~~~~~ /xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/libatoms.h:128:155: warning: ‘return’ with no value, in function returning non-void 128 | error != ERROR_NONE) { error_h_line = LINE; c_pusherror(FILE, &error_h_line, error, strlen(FILE)); return; } | ^~

/xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/xyz.c:351:5: note: in expansion of macro ‘PASS_ERROR’ 351 | PASS_ERROR; | ^~~~~~ /xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/xyz.c:337:5: note: declared here 337 | int xyz_find_frames(char fname, long frames, int atoms, int frames_array_size, int error) { | ^~~~~~~ /xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/libatoms.h:128:155: warning: ‘return’ with no value, in function returning non-void 128 | error != ERROR_NONE) { error_h_line = LINE; c_pusherror(FILE, &error_h_line, error, strlen(FILE)); return; } | ^~

/xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/xyz.c:356:5: note: in expansion of macro ‘PASS_ERROR’ 356 | PASS_ERROR; | ^~~~~~ /xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/xyz.c:337:5: note: declared here 337 | int xyz_find_frames(char fname, long frames, int atoms, int frames_array_size, int error) { | ^~~~~~~ /xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/libatoms.h:126:300: warning: ‘return’ with no value, in function returning non-void 126 | ror_h_line, &error_h_kind, strlen(error_h_info), strlen(FILE)); if (error != NULL) { error = error_h_kind; return; } else c_errorabort(error) | ^~

/xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/xyz.c:359:7: note: in expansion of macro ‘RAISE_ERROR’ 359 | RAISE_ERROR("xyz_find_frames: empty file!"); | ^~~ /xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/xyz.c:337:5: note: declared here 337 | int xyz_find_frames(char fname, long frames, int atoms, int frames_array_size, int error) { | ^~~~~~~ /xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/libatoms.h:128:155: warning: ‘return’ with no value, in function returning non-void 128 | error != ERROR_NONE) { error_h_line = LINE; c_pusherror(FILE, &error_h_line, error, strlen(FILE)); return; } | ^~

/xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/xyz.c:363:5: note: in expansion of macro ‘PASS_ERROR’ 363 | PASS_ERROR; | ^~~~~~ /xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/xyz.c:337:5: note: declared here 337 | int xyz_find_frames(char fname, long frames, int atoms, int frames_array_size, int error) { | ^~~~~~~ /xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/xyz.c: In function ‘get_line’: /xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/libatoms.h:127:303: warning: ‘return’ with no value, in function returning non-void 127 | ror_h_line, &error_h_kind, strlen(error_h_info), strlen(FILE)); if (error != NULL) { error = error_h_kind; return; } else c_errorabort(error) | ^~

/xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/xyz.c:413:7: note: in expansion of macro ‘RAISE_ERROR_WITH_KIND’ 413 | RAISE_ERROR_WITH_KIND(ERROR_IO_EOF, info); | ^~~~~ /xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/xyz.c:405:7: note: declared here 405 | char get_line(char linebuffer, int string, int string_length, char orig_stringp, char stringp, char *prev_stringp, | ^~~~ /xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/libatoms.h:127:303: warning: ‘return’ with no value, in function returning non-void 127 | ror_h_line, &error_h_kind, strlen(error_h_info), strlen(FILE)); if (error != NULL) { error = error_h_kind; return; } else c_errorabort(error) | ^~

/xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/xyz.c:425:9: note: in expansion of macro ‘RAISE_ERROR_WITH_KIND’ 425 | RAISE_ERROR_WITH_KIND(ERROR_IO, "cannot strip prefix from line <%s>", linebuffer); | ^~~~~ /xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/xyz.c:405:7: note: declared here 405 | char get_line(char linebuffer, int string, int string_length, char orig_stringp, char stringp, char *prev_stringp, | ^~~~ /xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/libatoms.h:127:303: warning: ‘return’ with no value, in function returning non-void 127 | ror_h_line, &error_h_kind, strlen(error_h_info), strlen(FILE)); if (error != NULL) { error = error_h_kind; return; } else c_errorabort(error) | ^~

/xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/xyz.c:431:7: note: in expansion of macro ‘RAISE_ERROR_WITH_KIND’ 431 | RAISE_ERROR_WITH_KIND(ERROR_IO_EOF, info); | ^~~~~ /xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/xyz.c:405:7: note: declared here 405 | char get_line(char linebuffer, int string, int string_length, char orig_stringp, char stringp, char *prev_stringp, | ^~~~ /xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/libatoms.h:127:303: warning: ‘return’ with no value, in function returning non-void 127 | ror_h_line, &error_h_kind, strlen(error_h_info), strlen(FILE)); if (error != NULL) { error = error_h_kind; return; } else c_errorabort(error) | ^~

/xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/xyz.c:438:9: note: in expansion of macro ‘RAISE_ERROR_WITH_KIND’ 438 | RAISE_ERROR_WITH_KIND(ERROR_IO, "cannot strip prefix from line <%s>", linebuffer); | ^~~~~ /xxxxxxx/xxxxxx/xxxxxxx/QUIP/src/libAtoms/libAtoms/xyz.c:405:7: note: declared here 405 | char get_line(char linebuffer, int string, int string_length, char orig_stringp, char stringp, char **prev_stringp, | ^~~~

  1. Trying to see if quip is compiled successfully

(base) exxxxxx@server::~/QUIP> quip atoms_filename=test.xyz libAtoms::Hello World: 2024-07-01 06:45:36 libAtoms::Hello World: git version https://github.com/libAtoms/QUIP,v0.9.14-dirty libAtoms::Hello World: QUIP_ARCH linux_x86_64_gfortran_openmp libAtoms::Hello World: compiled on Jun 15 2023 at 19:28:03 libAtoms::Hello World: OpenMP parallelisation with 256 threads WARNING: libAtoms::Hello World: environment variable OMP_STACKSIZE not set explicitly. The default value - system and compiler dependent - may be too small for some applications. libAtoms::Hello World: Random Seed = 24336820 libAtoms::Hello World: global verbosity = 0

Calls to system_timer will do nothing by default

SYSTEM ABORT: quip_params.xml does not exist
STOP 1

What do think I could be doing wrong again? Thank you.

Eadedeji commented 2 weeks ago

Also, my platform is Suse linux

jameskermode commented 2 weeks ago

Those look to be warnings not errors, so it probably completed OK. The quip command you are invoking was compiled on 15 June 2023, however, so it's the one from the pip install not the one you have just compiled. The compiled code will be in the build.${QUIP_ARCH} subdirectory.

Eadedeji commented 2 weeks ago

Okay, thanks. One more thing, sir: I have this error when compiling Quippy.

  1. “make quippy” error: Command "gcc -pthread -B /xxxxxx/xxxxxxx/x/eadedeji/anaconda3/compiler_compat -DNDEBUG -fwrapv -O2 -Wall -fPIC -O2 -isystem /xxxxxx/xxxxxxx/x/eadedeji/anaconda3/include -fPIC -O2 -isystem /xxxxxx/xxxxxxx/x/eadedeji/anaconda3/include -fPIC -DNPY_DISABLE_OPTIMIZATION=1 -I./src.linux-x86_64-3.11/./src.linux-x86_64-3.11 -I/xxxxxx/xxxxxxx/x/eadedeji/anaconda3/lib/python3.11/site-packages/numpy/core/include -I/xxxxxx/xxxxxxx/x/eadedeji/anaconda3/include/python3.11 -c ./src.linux-x86_64-3.11/_quippymodule.c -o ./src.linux-x86_64-3.11/_quippymodule.o -MMD -MF ./src.linux-x86_64-3.11/_quippymodule.o.d" failed with exit status 1 make[1]: [Makefile:118: quippy/_quippy.cpython-311-x86_64-linux-gnu.so] Error 1 make: [Makefile:230: quippy] Error 2

  2. I think it is a problem with gcc. gcc --version. .... is ........gcc (SUSE Linux) 12.3.0 which gcc ... is ......./usr/bin/gccltrh|grep gcc -rwxr-xr-x 1 root root 2.2K May 25 2018 gccmakedep lrwxrwxrwx 1 root root 12 Aug 23 2021 gcc-ranlib -> gcc-ranlib-7 lrwxrwxrwx 1 root root 8 Aug 23 2021 gcc-nm -> gcc-nm-7 lrwxrwxrwx 1 root root 8 Aug 23 2021 gcc-ar -> gcc-ar-7 lrwxrwxrwx 1 root root 5 Aug 23 2021 cc -> gcc-7 -rwxr-xr-x 1 root root 31K Sep 4 2023 gcc-ranlib-7 -rwxr-xr-x 1 root root 31K Sep 4 2023 gcc-nm-7 -rwxr-xr-x 1 root root 31K Sep 4 2023 gcc-ar-7 -rwxr-xr-x 1 root root 1003K Sep 4 2023 gcc-7 -rwxr-xr-x 2 root root 1.3M Sep 4 2023 x86_64-suse-linux-gcc-12 -rwxr-xr-x 1 root root 35K Sep 4 2023 gcc-ar-12 -rwxr-xr-x 2 root root 1.3M Sep 4 2023 gcc-12 -rwxr-xr-x 1 root root 35K Sep 4 2023 gcc-ranlib-12 -rwxr-xr-x 1 root root 35K Sep 4 2023 gcc-nm-12 -rwxr-xr-x 1 root root 11K Feb 2 13:44 dgccounter

How can I link to the appropriate gcc or solve the error? PLEASE NOTE...QUIP and GAP seem to be compiled and installed successfully. Thank you once again