[gmx-users] problem installing gromacs

[Efrat Exlrod]

Hi everyone,

I have installed Gromacs 4.5.5 following the online installation guide without and with mpi.
My configure lines (after few tries) were:

./configure CC=/private/gnss/local/bin/gcc CXX=/private/gnss/local/bin/g++ --prefix=/private/gnss/Gromacs_455 --disable-float --with-fft=fftw3 --disable-shared --without-pic --program-suffix=_d


./configure CC=/private/gnss/local/bin/gcc CXX=/private/gnss/local/bin/g++ --prefix=/private/gnss/Gromacs_455 --disable-float --with-fft=fftw3 --disable-shared --without-pic --program-suffix=_d_mpi --enable-mpi


The binary files were created for both configurations but I get error messages in the config.log files (see below) and I was wondering if these errors are critical.

error messages for the installation without mpi:
conftest.c:20:28: fatal error: ac_nonexistent.h: No such file or directory
conftest.c:20:28: fatal error: ac_nonexistent.h: No such file or directory
conftest.c:40:13: error: expected '=', ',', ';', 'asm' or '__attribute__' before 'a'
conftest.c:54:4: error: 'not' undeclared (first use in this function)
conftest.c:54:8: error: expected ';' before 'big'
conftest.cpp:43:28: fatal error: ac_nonexistent.h: No such file or directory
conftest.cpp:43:28: fatal error: ac_nonexistent.h: No such file or directory
conftest.c:86:20: fatal error: direct.h: No such file or directory
conftest.c:53:20: fatal error: direct.h: No such file or directory
conftest.c:71:1: error: void value not ignored as it ought to be
conftest.c:102:20: error: expected expression before ')' token
conftest.c:110:13: error: 'bool' undeclared (first use in this function)
conftest.c:119:21: error: expected expression before ')' token
conftest.c:89:20: error: expected expression before ')' token
conftest.c:90:20: error: expected expression before ')' token
conftest.c:91:27: error: expected expression before ')' token


error messages for the installation with mpi:
conftest.c:24:2: error: #error not catamount
| #error not catamount
conftest.c:23:28: fatal error: ac_nonexistent.h: No such file or directory
conftest.c:23:28: fatal error: ac_nonexistent.h: No such file or directory
conftest.c:24:13: error: expected '=', ',', ';', 'asm' or '__attribute__' before 'a'
conftest.c:38:4: error: 'not' undeclared (first use in this function)
conftest.c:38:8: error: expected ';' before 'big'
/private/gnss/local/bin/gcc: error trying to exec '/private/gnss/local/bin/x86_64-unknown-linux-gnu-gcc--I/opt/intel/impi/3.2.2.006/include64<http://3.2.2.006/include64>': execvp: No such file or directory
conftest.cpp:27:28: fatal error: ac_nonexistent.h: No such file or directory
conftest.cpp:27:28: fatal error: ac_nonexistent.h: No such file or directory
conftest.c:70:20: fatal error: direct.h: No such file or directory
conftest.c:37:20: fatal error: direct.h: No such file or directory
conftest.c:55:1: error: void value not ignored as it ought to be
conftest.c:86:20: error: expected expression before ')' token
conftest.c:94:13: error: 'bool' undeclared (first use in this function)
conftest.c:103:21: error: expected expression before ')' token
conftest.c:73:20: error: expected expression before ')' token
conftest.c:74:20: error: expected expression before ')' token
conftest.c:75:27: error: expected expression before ')' token

I saw some of these errors in gromacs mailing list but couldn't understand if these errors were eventually solved and how.

Thanks, Efrat

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