Re: [AMBER-Developers] 28 Mar release candidates for Amber11/AmberTools-1.4

From: Daniel Roe <>
Date: Mon, 29 Mar 2010 14:39:59 -0400

Here are my current test results:

Linux case1 2.6.18-164.11.1.el5 #1 SMP Wed Jan 20 07:32:21 EST 2010 x86_64
x86_64 x86_64 GNU/Linux
icc (ICC) 10.1 20090817
ifort (IFORT) 10.1 20090817
./configure intel [Serial] ./configure -mpi intel [Parallel]

281 file comparisons passed
2 file comparisons failed
0 tests experienced errors

The two failures are rounding errors.

398 file comparisons passed
0 file comparisons failed
0 tests experienced errors

test_at_parallel (2 proc)
27 file comparisons passed
0 file comparisons failed
2 tests experienced errors

The two errors are due to the Run.rism_* test cases. They look for
../numprocs.awk which is not present, and it seems they shouldn't try to run
if -rismmpi was not specified in the configure script.

test_amber_parallel (2 proc)
346 file comparisons passed
3 file comparisons failed
7 tests experienced errors

All of the errors have to do with evb test cases, specifically:
cd evb/malon_dbonds_umb_dg_UFF_3DG_qi_full_2D-PMF && ./Run.evb
cd evb/malon_dbonds_umb_dg_UFF_3DG_qi_full_corrF && ./Run.evb
cd evb/poh_dbonds_umb_dg_UFF_9DG && ./Run.evb
cd evb/poh_dbonds_umb_dg_UFF_9DG_pimd_ld_full && ./Run.evb
cd evb/poh_dbonds_umb_dg_UFF_9DG_pimd_nhc_full && ./Run.evb
cd evb/poh_dbonds_umb_dg_UFF_9DG_nmpimd_full && ./Run.evb
cd evb/poh_dbonds_umb_dg_UFF_9DG_nmpimd_full_TST-freqf && ./Run.evb

The first two are segfaults, the last few are MPI_aborts. There are no error
messages in the output files as far as I can tell. I will see if I get these
errors when I test with the gnu compilers and gnu compiled MPI.

I am attaching a slightly more detailed version of these results.


On Sun, Mar 28, 2010 at 10:52 PM, case <> wrote:

> Hi everyone:
> I have placed the latest release candidates here:
> Notes:
> 1. AmberTools can stand on its own, but Amber11 requires you to first
> download
> and untar AmberTools. Note: you don't need to *compile* AmberTools, but
> you
> do need to untar and configure it.
> If you don't want to read the instructions: go to amber11/AmberTools/src
> and run configure from there. This will create a config.h file that is
> used
> by both AmberTools and Amber11.
> 2. I left out the 2_million_atom and cuda test suites: these take up 200
> Mbytes, and won't be used by most people. I'm thinking of distributing
> these in a separate tar file. Many people have to download Amber over
> pretty
> slow internet connections.
> 3. The code in CVS no longer corresponds to the release candidates, but the
> differences are few. I still encourage people to update the documentation,
> and commits can still be made in the amber11/doc subdirectory.
> ...thx...dac
> _______________________________________________
> AMBER-Developers mailing list

Daniel R. Roe
Postdoctoral Associate
SAS - Chemistry & Chemical Biology
610 Taylor Road
Piscataway, NJ   08854

AMBER-Developers mailing list

Received on Mon Mar 29 2010 - 12:00:02 PDT
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