Molcas Forum

David

Member

Registered: 2017-05-16

Posts: 86

[SOLVED] running errors in openmolcas interfaces tinker

Hi, everyone, during my QMMM optimization work, it reports error as below, anyone had encountered this problem before? Thanks in advance.

157 --- Start Module: gateway at Sun Jan 13 10:49:46 2019 ---
158 
159 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
160 
161                                               &GATEWAY
162 
163                                    only a single process is used
164                        available to each process: 2.0 GB of memory, 1 thread?
165 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
166 
167  TINKER keyword found, run
168  /backup/home/fangyg/bin/openmolcas/tinker/bin/tkr2qm_s dea_s0.xyz>dea_s0.Tinker
169  .log
170  ###############################################################################
171  ###############################################################################
172  ###                                                                         ###
173  ###                                                                         ###
174  ###    RdCtl_Seward: Tinker call terminated abnormally                      ###
175  ###                                                                         ###
176  ###                                                                         ###
177  ###############################################################################
178  ###############################################################################
179 --- Stop Module: gateway at Sun Jan 13 10:49:50 2019 /rc=_RC_INTERNAL_ERROR_ ---
180 --- Module gateway spent 4 seconds ---
181 
182     Timing: Wall=4.76 User=0.11 System=4.56

David

Member

Registered: 2017-05-16

Posts: 86

Re: [SOLVED] running errors in openmolcas interfaces tinker

Tinker.log seems provide no avaliable imformation

  1 
  2      ######################################################################
  3    ##########################################################################
  4   ###                                                                      ###
  5  ###            TINKER  ---  Software Tools for Molecular Design            ###
  6  ##                                                                          ##
  7  ##                        Version 6.3  April 2015                           ##
  8  ##                                                                          ##
  9  ##               Copyright (c)  Jay William Ponder  1990-2014               ##
 10  ###                           All Rights Reserved                          ###
 11   ###                                                                      ###
 12    ##########################################################################
 13      ######################################################################
 14 
 15  QMMM-QMMM-QMMM-QMMM-QMMM-QMMM-QMMM-QMMM-QMMM-QMMM-QMMM
 16  QMMM                                              QMMM
 17  QMMM           Modifications (2014) by:           QMMM
 18  QMMM    Nicolas Ferre, Aix-Marseille Universite   QMMM
 19  QMMM    Federico Melaccio, Universita di Siena    QMMM
 20  QMMM                                              QMMM
 21  QMMM-QMMM-QMMM-QMMM-QMMM-QMMM-QMMM-QMMM-QMMM-QMMM-QMMM
 22 
 23  Enter Cartesian Coordinate File Name :

niko

Member

From: Marseille

Registered: 2015-11-08

Posts: 61

Website

Re: [SOLVED] running errors in openmolcas interfaces tinker

Hi,
Looks like Tinker can't find its required input file : dea_s0.xyz in WorkDir. Did you copy it in WorkDir (as well as the corresponding key file)?

David

Member

Registered: 2017-05-16

Posts: 86

Re: [SOLVED] running errors in openmolcas interfaces tinker

Thank you for your kindly reply, you're right, I don't copy the coordinate file to the $WorkDir.