Re: [AMBER] Amber compilation fail after plumed patch

From: Charles Lin <clin92.ucsd.edu>
Date: Fri, 13 May 2016 20:39:42 +0000

Yes, it should automatically run with the PLUMED_HAS__DLOPEN flag (which compiles the plumed parts of the code). You can quickly check by checking the config.h file after you run the configure script and search for that to see if it will compile with plumed.

Charlie
________________________________________
From: Fabrício Bracht [fabracht1.gmail.com]
Sent: Friday, May 13, 2016 1:36 PM
To: AMBER Mailing List
Subject: Re: [AMBER] Amber compilation fail after plumed patch

Actually. Sorry, for the last email. Just found the answer.
AmberTools15 and Amber14 come pre-patched for plumed.
Can you just confirm that information?

Thanks

2016-05-13 17:29 GMT-03:00 Fabrício Bracht <fabracht1.gmail.com>:

> Hi there. I am using plumed 2.2, intel parallel studio 2016 compilers and
> amber14.
> I compiled plumed, extracted amber14 and ambertools15 and updated amber
> using the update script.
> After that I applied the patches from plumed using plumed-patch.
> When I tried to compile amber using ./configure intel | make -j 4 install,
> the following error halts the compilation
>
>
> ifort -DMKL -DBINTRAJ -DEMIL -c -O0 -fpic -FR -I../pbsa -I../sqm
> -I../rism -I../../../include -I/home/fabricio/amber14/include
> -I/home/fabricio/amber14/include
> -I/opt/intel/compilers_and_libraries_2016.2.181/linux/mkl/include
> -DRISMSANDER -o sander.o sander.F90
> sander.F90(22): error #6580: Name in only-list does not exist. [PLUMED]
> use constants, only : INV_AMBER_ELECTROSTATIC, plumed, plumedfile
> --------------------------------------------------^
> sander.F90(22): error #6580: Name in only-list does not exist.
> [PLUMEDFILE]
> use constants, only : INV_AMBER_ELECTROSTATIC, plumed, plumedfile
> ----------------------------------------------------------^
> sander.F90(1947): remark #8577: The scale factor (k) and number of
> fractional digits (d) do not have the allowed combination of either -d < k
> <= 0 or 0 < k < d+2. Expect asterisks as output.
> read(dat_unit,'(1x,4e16.0)')esp_qm,xb_esp,yb_esp,zb_esp
> ------------------------------^
> compilation aborted for sander.F90 (code 1)
> make[2]: *** [sander.o] Error 1
> make[2]: Leaving directory `/home/fabricio/amber14/AmberTools/src/sander'
> make[1]: *** [serial] Error 2
> make[1]: Leaving directory `/home/fabricio/amber14/AmberTools/src'
> make: *** [install] Error 2
>
> Looked for this error in the amber mailing list and could not find any
> references. Any help here would be appreciated.
>
>
> Fabrício
>
>
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Received on Fri May 13 2016 - 14:00:04 PDT
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