From owner-chemistry@ccl.net Wed May 28 08:00:00 2014
From: "Rana, Anup rana() chemie.uni-siegen.de" <owner-chemistry . server.ccl.net>
To: CCL
Subject: CCL:G: problem with gaussrate
Message-Id: <-50122-140528042405-9206-N7CdpzYbA2BowA1QP3ZusQ . server.ccl.net>
X-Original-From: "Rana, Anup" <rana{=}chemie.uni-siegen.de>
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	boundary="_002_8BAF892696A542438917753ADBB5597D71A48DE4mail3adunisiege_"
Date: Wed, 28 May 2014 08:23:56 +0000
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Sent to CCL by: "Rana, Anup" [rana#%#chemie.uni-siegen.de]
--_002_8BAF892696A542438917753ADBB5597D71A48DE4mail3adunisiege_
Content-Type: text/plain; charset="iso-8859-1"
Content-Transfer-Encoding: quoted-printable

Hi,=0A=
=0A=
Myself Anup Rana. I am a PhD student at the Universit=E4t Siegen. I need po=
lyrate and gaussrate for some calculation. I installed both of them in our =
linux (OpenSuse) workstation (AMD opteron). Polyrate2010-A and gaussian 09 =
are working fine separately but when I tried to run the "testrun" in gaussr=
ate, included with the gaussrate 2009-A program package, it is showing some=
 error message. Installation of polyrate was really smooth and it did not s=
how any error message but while installing gaussrate I found some error. Fo=
llowing is the installation of gaussrate:=0A=
=0A=
=0A=
=0A=
emin-x-sysgen-OC:/fs2/tmp-emin/RECH-G03/CINAR/ANUP/VTST/polyrate2010-A/gaussr=
ate> ./configure=0A=
=0A=
Welcome to GAUSSRATE 2009-A!=0A=
=0A=
... installing=0A=
=0A=
Do you want to use GAUSSRATE to perform VTST for=0A=
barrierless association reaction with varaible reaction=0A=
coordinate and multifacted dividing surface?=0A=
Note: only MPI version available and this executable is only for VRC-VTST [=
 yes ]: no=0A=
.... creating Makefile=0A=
.... done with Makefile=0A=
ivtstm.F:5681.72:=0A=
=0A=
                pause 'singular matrix in gaussj'=0A=
                                                                        1=
=0A=
Warning: Deleted feature: PAUSE statement at (1)=0A=
ivtstm.F:5701.72:=0A=
=0A=
        if (a(icol,icol).eq.0.) pause 'singular matrix in gaussj'=0A=
                                                                        1=
=0A=
Warning: Deleted feature: PAUSE statement at (1)=0A=
main.F:22: Error: Can't open included file 'mpif.h'=0A=
main.F:344: Error: Can't open included file 'mpif.h'=0A=
polyhl.F:788.13:=0A=
=0A=
     >      + 0.088807d0*ASX**3*ASY=0A=
             1=0A=
Warning: Extension: Unary operator following arithmetic operator (use paren=
theses) at (1)=0A=
polyhl.F:4330.72:=0A=
=0A=
        READ(FU48,*,END=3D333) II,I1,I2,VRST=0A=
                                                                        1=
=0A=
polyhl.F:4333.72:=0A=
=0A=
333   ENDIF=0A=
                                                                        2=
=0A=
Warning: Deleted feature: GOTO at (1) jumps to END of construct at (2)=0A=
hooks_gr.F:592: Error: Can't open included file 'mpif.h'=0A=
hooks_gr.F:1446: Error: Can't open included file 'mpif.h'=0A=
=0A=
---- GAUSSRATE INSTALLATION COMPLETE ----=0A=
=0A=
Have a nice day! :)=0A=
=0A=
=0A=
=0A=
Running test run (lets say test run for nh3ohtr1) is generating several fil=
es (nh3ohtr1.61, nh3ohtr1.DAT, nh3ohtr1.FU6, nh3ohtr1.FU15, and nh3ohtr1.ti=
me) and "GRTEMPFILES" directory containing esp.fu83 (0 kb), esp.fu84 (0 kb)=
, shuttle and Test.FChk (0 kb). The nh3ohtr1.FU6 file is showing the follow=
ing error:=0A=
=0A=
=0A=
"Error searching Gaussian checkpoint file for gradient"=0A=
=0A=
=0A=
=0A=
When I checked .time file I found following error message:=0A=
=0A=
=0A=
Unknown option: `-=0A=
'=0A=
Usage: csh [ -bcdefilmnqstvVxX ] [ argument ... ].=0A=
0.006u 0.003s 0:00.01 0.0%      0+0k 0+48io 0pf+0w=0A=
=0A=
=0A=
I really do not know how to solve the problem. It would be really nice if y=
ou kindly help me to solve the problem. I am attaching all the necessary fi=
les here with the mail. I have already read "How To Post To The Computation=
al Chemistry List" and it is saying that attachments are strongly discourag=
ed but if I paste all the files in the mail, the mail will be too long.=0A=
=0A=
Thank you very much for your time.=0A=
=0A=
With regards,=0A=
Anup Rana=0A=
Universit=E4t Siegen=0A=
Department Chemie-Biologie=0A=
Organische chemie I=0A=
Adolf-Reichwein-Str. 2=0A=
57068 Siegen, Germany=0A=
=0A=
Email: rana-x-chemie.uni-siegen.de=0A=

--_002_8BAF892696A542438917753ADBB5597D71A48DE4mail3adunisiege_
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