Hello all,
After some lengthy work of setting up my computer to run Ubuntu 14.04 on a virtual box virtual machine on my mac, I attempted to install AmberTools14, GAMESS (built with gfortran 4.6), as well as R.E.D. (or Resp Esp).
I first started by running perl Ante_RED-1.5.pl pdb.pdb on ethanol (a very small test system to test the software), and created a .p2n file that seemed reasonable.
Anyways, whenever running the command
perl RED-vIII.5.pl > test.log &
The job immediately finishes. Upon looking at the test.log file I see an error code that the optimization output could not be found. Here is the text from it:
---------------------------
* Welcome to R.E.D. III.52 *
RESP ESP charge Derive
http://q4md-forcefieldtools.org/RED/
CHARGE TYPE = RESP-A1
---------------------------
Distributed under the GNU General Public License
---------------------------
Date: Tue Jul 8 12:17:38 CDT 2014
Machine: malachi-VirtualBox
---------------------------
Number of cpu(s) used in the QM jobs(s): 1
---------------------------
* Operating system *
Linux malachi-VirtualBox 3.13.0-30-generic #55-Ubuntu SMP Fri Jul 4 21:40:53 UTC 2014 x86_64 x86_64 x86_64 GNU/Linux
DID YOU PREPARE YOUR P2N INPUT FILES USING ANTE_R.E.D. 2.0/R.E.D SERVER?
WE STRONGLY RECOMMAND YOU TO USE ANTE_R.E.D. 2.0/R.E.D SERVER TO PREPARE YOUR P2N FILES...
Charge correction will be carried out at 1.10-4 e.
===========================================================================
======================= Single molecule ===========================
The molecule TITLE is "MOLECULE"
The TOTAL CHARGE value of the molecule is "0"
The SPIN MULTIPLICITY value of the molecule is "1"
===========================================================================
ERROR: The optimization OUTPUT can not be found
Execution time: 0 h 0 m 0 s
*************************************************************************
R.E.D. I was developed . the "Faculte de Pharmacie" in Amiens by:
A.Pigache,(1) P.Cieplak(2) & F.-Y.Dupradeau(1)
R.E.D. II was developed in D.A.Case's laboratory at "TSRI" by:
T.Zaffran,(1,3) P.Cieplak(2) & F.-Y.Dupradeau(1,3)
R.E.D. III.x developments were initiated in D.A.Case's laboratory . TSRI
& are now carried out . the "UFR de Pharmacie" in Amiens by:
F.Wang,(5) E.Garcia,(5) N.Grivel,(1,3) P.Cieplak(4) & F.-Y.Dupradeau(1,3,5)
R.E.D. IV is developed . the "UFR de Pharmacie" in Amiens by:
F.Wang,(5) W.Rozanski,(5) E.Garcia,(5) D.Lelong,(5) P.Cieplak(4)
& F.-Y.Dupradeau(5)
(1) DMAG EA 3901 & Faculte de Pharmacie, Amiens, France
(2) Accelrys Inc., San Diego, USA
(3) D.A.Case's lab., The Scripps Research Institute, La Jolla, CA, USA
(4) Sanford|Burnham Institute for Medical Research, La Jolla, CA, USA
(5) CNRS UMR 6219 & UFR de Pharmacie, Amiens, France
*************************************************************************
R.E.D. III.5 is distributed under the GNU General Public License
*************************************************************************
Do you need a new feature which is not yet implemented in R.E.D.-III.5?
contact the q4md force field tools team .
contact.q4md-forcefieldtools.org
Regularly look for bug fixes at the R.E.D. home page
To use R.E.D. IV, see R.E.D. Server .
http://q4md-forcefieldtools.org/REDS/
----
Please, submit your force field library(ies) to R.E.DD.B. .
http://q4md-forcefieldtools.org/REDDB/
to freely review & share your results within the scientific community
----
Do you need help about the q4md force field tools?
Please, use the q4md-forcefieldtools.org mailing list .
http://lists.q4md-forcefieldtools.org/
*************************************************************************
Any help what so ever would be greatly appreciated. Thank you!
Best,
Malachi
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Received on Tue Jul 08 2014 - 10:30:02 PDT
