Re: [AMBER] installation of AmberTools 21

From: Qinghua Liao <scorpio.liao.gmail.com>
Date: Fri, 30 Apr 2021 19:54:32 +0200

Hello David,

Thanks a lot for your reply!

First, I ran:
#
     ./run_cmake -DBUILD_QUICK=TRUE -BUILD_REAXFF_PUREMD=TRUE
#

When the configuration was done, the final notes I got were:
#
--                                Features:
-- MPI:                     ON
-- OpenMP:                  OFF
-- CUDA:                    OFF
-- Build Shared Libraries:  ON
-- Build GUI Interfaces:    ON
-- Build Python Programs:   ON
--  -Python Interpreter:    Internal Miniconda (version 3.8)
-- Build Perl Programs:     ON
-- Build configuration:     RELEASE
-- Target Processor:        x86_64
-- Build Documentation:     OFF
-- Sander Variants:         normal LES API LES-API MPI LES-MPI
-- Install location:        /home/qinghua/programs/amber20/
-- Installation of Tests:   ON

--                               Compilers:
--         C: GNU 7.5.0 (/usr/bin/gcc)
--       CXX: GNU 7.5.0 (/usr/bin/g++)
--   Fortran: GNU 7.5.0 (/usr/bin/gfortran)

--                              Building Tools:
-- addles amberlite ambpdb antechamber cifparse cphstats cpptraj emil
etc few gbnsr6 gem.pmemd leap lib mdgx mm_pbsa mmpbsa_py moft nab
ndiff-2.00 nfe-umbrella-slice nmode nmr_aux packmol_memgen paramfit
parmed pbsa pdb4amber pymsmt pysander pytraj reduce rism sander saxs
sebomd sff sqm xray xtalutil

--                            NOT Building Tools:
-- quick - BUILD_QUICK is not enabled
-- reaxff_puremd - BUILD_REAXFF_PUREMD is not enabled
-- gpu_utils - Not included in AmberTools
-- pmemd - Not included in AmberTools

-- 
**************************************************************************
##
I used grep to search for quick, grep quick cmake.log, the only one I 
got related to QUICK
was the one telling me that QUICK is not enabled.
I even tried to add "-DBUILD_QUICK=TRUE -BUILD_REAXFF_PUREMD=TRUE" (a 
new line after cmake) to the run_cmake,
then I just run ./run_cmake, but it failed. After I deleted the new 
line, the configuration worked again.
Thanks a lot for checking!
All the best,
Qinghua
On 4/30/21 6:17 PM, David A Case wrote:
> On Fri, Apr 30, 2021, Qinghua Liao wrote:
>> I tried to install it on my laptop, ubuntu 18.04, gcc/gfortran 7.5, the
>> installation was successful.
>> But when I added another two flags, -DBUILD_QUICK=TRUE
>> -BUILD_REAXFF_PUREMD=TRUE,
>> it still complained they were not enabled after cmake finished the
>> configuration.
> Can you search for "quick" (say, case-insensitive) in the cmake.log file?
>
> On my ubuntu 18.04 box, I see "quick" in the build report under "Building
> tools"
>
> Also, can you copy and paste the exact message that "complained they were
> not enabled"?  It's amazing how often it helps to have such information,
> rather than just a paraphrase.
>
> It may also be worth double-checking the syntax of your run_cmake script.
> Forgetting to escape an end-of-line or something often bites me.
>
> ...thx...dac
>
>
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Received on Fri Apr 30 2021 - 11:00:02 PDT