Re: [AMBER-Developers] can people try an AmberTools/Amber build using the current master branch?

From: Wu, Xiongwu (NIH/NHLBI) [E] <"Wu,>
Date: Fri, 21 May 2021 02:37:51 +0000

Hi Dave,
I tried according to your procedure with cmake/3.18.0 and intel/17.0.1 compiler. Make install stopped with the error message listed below.

Here is the error message:
[ 28%] Built target addles
Scanning dependencies of target sander_rism_interface [ 28%] Building Fortran object AmberTools/src/rism/CMakeFiles/sander_rism_interface.dir/amber_rism_interface.F90.o
/u/wxw/ambers/amber20_src/AmberTools/src/rism/amber_rism_interface.F90: In function 'rism_getperiodicpotential':
/u/wxw/ambers/amber20_src/AmberTools/src/rism/amber_rism_interface.F90:1225:0: warning: 'mdin_unit' may be used uninitialized in this function [-Wmaybe-uninitialized]
     if (.not. op) close(unit=mdin_unit) ^ [ 28%] Built target sander_rism_interface Scanning dependencies of target sqm_common [ 28%] Building Fortran object AmberTools/src/sqm/CMakeFiles/sqm_common.dir/utilitiesModule.F90.o
[ 28%] Building Fortran object AmberTools/src/sqm/CMakeFiles/sqm_common.dir/elementOrbitalIndex.F90.o

  use UtilitiesModule, only: Upcase
Fatal Error: File 'utilitiesmodule.mod' opened at (1) is not a GNU Fortran module file
make[2]: *** [AmberTools/src/sqm/CMakeFiles/sqm_common.dir/elementOrbitalIndex.F90.o] Error 1
make[1]: *** [AmberTools/src/sqm/CMakeFiles/sqm_common.dir/all] Error 2
make: *** [all] Error 2

-----Original Message-----
From: David A Case <>
Sent: Thursday, May 20, 2021 11:02 AM
Subject: [AMBER-Developers] can people try an AmberTools/Amber build using the current master branch?

Hi everyone:

We think we have been able to squash a number of minor problems with
AmberTools21: getting readline support into cpptraj; fix python installation problems; supporting gfortran11; fixing NAB compiles on some OSX configurations. These have been merged to the master development branch.

I'm hoping to get some tests of this before we push out updates to users.
So, it would be great if a few people (especially OSX users) could do the

     cd amber20_src/build
     make install

It's not really necessary to run all the tests, although you can if you wish. I'm mainly interested to see if the build breaks on someone's machine. And please try the following:

     $AMERHOME/bin/pdb4amber -h

to see if you get the help prompt.

Probably simplest to reply to amber-developers with results: brief reports are best unless you are finding problems.


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Received on Thu May 20 2021 - 20:00:03 PDT
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