On May 4, 2010, at 8:18 AM, Emily Curtis wrote:
> Hi. I am trying to install ambertools on a mac. I installed MacPorts and I
> have the intel version of the ifort compiler to compile fortran. Do I still
> need to install gfortran?
>
> *When I try to run "./compile gnu" I get the following error messages:*
>
Apart from the other advice which has been provided, you must execute the following either on the command-line or in your ~/.bash_profile prior to compiling AT:
export AMBERHOME=/path/to/amber
In your case:
export AMBERHOME=/Users/emily/amber11/amber11
In my case, I decided to place everything in /usr/local/amber11 although one could argue that it is safer from a Software Update point of view to place amber in your home or in /opt.
Please start by reviewing the suggestions at amberonmac.blogspot.com.
You probably will not find much difference in performance to use gcc vs icc for most projects involving ambertools.
Things should be very straightforward with gcc.
> Emily-Curtis-MacBook-Pro:src emily$ ./configure gnu
> Your AMBERHOME environment variable should be set to
> /Users/emily/amber11/amber11
>
>
> Obtaining the gnu suite version:
> gcc -v
> The version is 4.2.1
>
> Testing the gcc compiler:
> gcc -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -o testp testp.c
> OK
>
> Validating the C++ compiler version:
> g++ -v
> The version is 4.2.1
> OK
>
> Testing the gfortran compiler:
> gfortran -O0 -o testp testp.f
> ./configure: line 1019: gfortran: command not found
> ./configure: line 1020: ./testp: No such file or directory
> Unable to compile a Fortran program using gfortran -O0
> We will be unable to compile sqm
>
> Testing mixed C/Fortran compilation:
> gcc -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -c -o testp.c.o testp.c
> gfortran -O0 -c -o testp.f.o testp.f
> ./configure: line 1054: gfortran: command not found
> gcc -o testp testp.c.o testp.f.o -lgfortran
> i686-apple-darwin10-gcc-4.2.1: testp.f.o: No such file or directory
> ./configure: line 1057: ./testp: No such file or directory
> WARNING: Unable to compile mixed C/Fortran code.
>
> Testing pointer size:
> gcc -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -o test_pointer_size
> test_pointer_size.c
> Detected 64 bit operating system.
>
> Testing flex:
> OK
>
> Configuring NetCDF; (may be time-consuming)
>
> Error: NetCDF configure returned 1
> NetCDF configure failed! Check the netcdf_config.log file.
> Continuing but NetCDF will be skipped.
>
> Configuring fftw-2.1.5; (may be time-consuming)
>
> Error: fftw configure returned 1
> fftw configure failed! Check the fftw2_config.log file.
>
>
>
>
>
> *If I try to run using "./configure intel" I get the following error
> messages:*
>
> Emily-Curtis-MacBook-Pro:src emily$ ./configure intel
> Your AMBERHOME environment variable should be set to
> /Users/emily/amber11/amber11
>
> ./configure: line 571: [: : integer expression expected
> ./configure: line 600: [: : integer expression expected
>
> Testing the icc compiler:
> icc -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -o testp testp.c
> ./configure: line 966: icc: command not found
> ./configure: line 967: ./testp: No such file or directory
> Error: Unable to compile a C program using icc -D_FILE_OFFSET_BITS=64
> -D_LARGEFILE_SOURCE
> Please check your compiler settings or configure flags.
> Emily-Curtis-MacBook-Pro:src emily$
>
>
>
>
>
>
> Thank you for any help.
>
> Emily
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Received on Tue May 04 2010 - 07:00:05 PDT
