[AMBER] error while installing AMBER for GPU

From: malkeet singh Bahia <msbahia17.gmail.com>
Date: Mon, 12 Mar 2018 14:59:33 +0000

Hello!

I'm trying to install AMBER 14 below mentioned are the steps performed and
errors. Please help to solve them.

1. AMBER package was extracted (user_name/amber14)
>cd amber14
>make clean
>./configure -cuda -mpi gnu
((paths set in source file:
setenv AMBERHOME /private/gnss/AMBER_instal_files_malkeet/amber14
setenv MPI_HOME /usr/local/bin
setenv CUDA_HOME /usr/local/cuda-6.5
setenv INTEL_LICENSE_FILE /usr/biu/packages/intel/licenses/l_X7VCXJ42.lic
setenv LD_LIBRARY_PATH /opt/rh/python27/root/usr/lib64/))

>./configure -cuda -mpi gnu pop up an error
Skipping configuration of FFTW3
testing [C++ / fortran] cross-compile with MPI libsError! Unable to compile
F90 code with the command:
mpif90 -c testF90_main.F90
Configure failed due to the errors above!

Then, i tried to run testF90_main.F90 by specifying the location of mpif90

genesis:/private/gnss/AMBER_instal_files_malkeet/amber14>
/usr/local/bin/mpif90 -help

Error: A license for FCompL could not be obtained
Your license has expired.

License file(s) used were (in this order):
    1. Trusted Storage
** 2. /usr/biu/packages/intel/licenses/l_X7VCXJ42.lic
** 3. /usr/biu/packages/intel/composer_xe_2013_sp1.1.106/Licenses
** 4. /home/gnss/singhma/intel/licenses
** 5. /Users/Shared/Library/Application Support/Intel/Licenses
** 6. /usr/biu/packages/intel/composer_xe_2013_sp1.1.106/bin/intel64/*.lic

Please visit http://software.intel.com/sites/support/ to obtain license
renewal information.

I presume, the error is due to some intel license issue. If I buy this
license, will it assure the installation of AMBER package?

Your suggestions and help will be appreciated.

Many thanks in advance!

malkeet
-- 
Thanks & Warm Regards
‚Äč
Malkeet S. Bahia, PhD
Post Doctoral Fellow at the lab of Prof. Hanoch Senderowitz
PBC Indo-Israel Post-doc fellowship
Dept. of Chemistry, Building 211, Room no. 211
Bar Ilan University,  Ramat Gan, 5290002,  ISRAEL
Mobile: +91-9815988501 (India, watts app only)
+972-584553434 (Israel number)
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Received on Mon Mar 12 2018 - 08:00:05 PDT
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