[molpro-user] system error message: Inappropriate ioctl for device
Manhui Wang
wangm9 at cardiff.ac.uk
Fri Aug 6 10:54:48 BST 2010
Hello,
It seems your input has some syntax errors for Molpro 2009.1. The
failing output has listed the errors, and it is not hard to fix the
input according to the error messages.
(1) The geometry input syntax has been changed. For details please see
manual:
====================================================================
B Recent Changes
B.1 New features of MOLPRO2009.1
B.1.3 Changes to geometry input
1. Rationalisation of options for molecular geometry. It is now
illegal to specify symmetry and orientation options (eg
x;noorient;angstrom) inside a geometry block, which now contains just
the geometry specification (Z-matrix or XYZ). Options have to be
specified using the new ORIENT and SYMMETRY commands, and/or existing
commands such ANGSTROM. This change will, unfortunately, render many
inputs incompatible with 2008.1 and earlier versions of Molpro, but has
been introduced to allow correct and clean parsing of geometries
containing, for example, yttrium atoms, which previously conflicted with
the Y symmetry option.
2. Simplification of geometry input. The program now detects
automatically whether the geometry is specified as a Z-matrix, or using
cartesian coordinates, and so there is no need any more to set the
geomtyp variable. The standard XYZ format is still accepted for
cartesian coordinates, but the first two lines (number of atoms, and a
comment) can be omitted if desired.
======================================================================
(2) About Frozen-core orbitals for MULTI, directive CORE has been
renamed to FROZEN. For details please see manual:
===========================================================
19.2.2 Frozen-core orbitals
FROZEN, $n_1,n_2,\ldots,$record.file;
$n_i$ is the number of frozen-core orbitals in irrep number $i$. These
orbitals are doubly occupied in all configurations and not optimized.
Note that in earlier MOLPRO versions this directive was called CORE and
has now been renamed to avoid confusion with CORE orbitals in the MRCI
and CCSD programs.
====================================================================
(3) Molpro checking procedures complain about
rhf;occ,42; closed,41; wf,83,1,1
and give error message like
Ambiguous input: OCC
Ambiguous input: CLOSED
Ambiguous input: WF
These may directives for command RHF-SCF or global directives or
procedures.
Please enclose command and associated directives by curly brackets:
{RHF-SCF;...}
Adding curly brackets can avoid the problem:
{rhf;occ,42; closed,41; wf,83,1,1}
(4) About the memory in input
memory,500,m
Please be aware the number is in WORD. So your input will require 4GB
memory per process. Please ensure you have enough memory on your
machine. Discussion can be seen at
http://www.molpro.net/pipermail/molpro-user/2010-April/003712.html
I have slightly modified your input, and now it seems to work fine( see
attached file).
Best regards,
Manhui
abc def wrote:
> *Dear Molpro users,*
>
> *I tried installing molpro 2009.1 version.*
>
> *The installation was successful, but when I tried to run a test job it
> made an error which is listed below.*
>
> *Thanks in advance.*
>
> *++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++*
>
> *test.inp*
>
> *++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++*
>
> * *
>
> ****,CASpt2 single point calculation input file*
>
> * memory,500,m*
>
> * print, basis, orbitals*
>
> * file,2, 2-12-10-11ts-mp.wfu,new;*
>
> * **geomtyp=XYZ*
>
> * geometry={angstrom*
>
> * 19*
>
> * Cartesian coordinates:*
>
> * C 1.861321 -0.845155 0.289844*
>
> * C 0.539655 -1.436587 0.004867*
>
> * C -0.633072 -0.736099 0.008162*
>
> * C -0.613977 0.730015 0.071318*
>
> * C 0.557927 1.455944 0.048556*
>
> * C 1.874209 0.899867 -0.072293*
>
> * H -1.902524 -2.489011 -0.184765*
>
> * H 1.840811 -0.460927 1.351651*
>
> * H 0.535596 -2.507956 -0.175981*
>
> * C -1.906635 -1.407277 -0.110229*
>
> * C -1.884301 1.408242 0.091860*
>
> * H 0.521381 2.539295 -0.006938*
>
> * C -3.052953 0.718997 0.013004*
>
> * C -3.071205 -0.713539 -0.101065*
>
> * H -1.886038 2.489990 0.160138*
>
> * H -3.995024 1.255694 0.026102*
>
> * H -4.021552 -1.228089 -0.175635*
>
> * O 2.924602 1.430840 -0.236889*
>
> * O 2.935591 -1.436520 -0.070451*
>
> * }*
>
> * basis=6-31G**
>
> * rhf;occ,42; closed,41; wf,83,1,1*
>
> * basis=6-311G***
>
> * rhf;start,2100.2*
>
> * multi; core, 12; occ,46; closed,37;wf,83,1,1*
>
> * rs2c; core, 12; occ,46; closed,37;wf,83,1,1*
>
> * ---*
>
> *++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++*
>
> *IT IS PARALLE EXECUTION*
>
> *++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++*
>
> * *
>
> linux-q0mt:# /usr/local/bin/molprop_2009_1_Linux_x86_64_i8 -d /tmp
> test.inp
>
> tmp = /root/pdir//usr/local/bin/molprop_2009_1_Linux_x86_64_i8.exe.p
>
> Creating: host=linux-q0mt, user=root,
>
> file=/usr/local/bin/molprop_2009_1_Linux_x86_64_i8.exe,
> port=37633
>
> /usr/local/bin/molprop_2009_1_Linux_x86_64_i8.exe, len=49
>
> -d, len=2
>
> /tmp, len=4
>
> test.inp, len=9
>
> -master, len=7
>
> linux-q0mt.site, len=15
>
> 37633, len=5
>
> 1, len=1
>
> 1, len=1
>
> 0, len=1
>
> 0, len=1
>
> 0:0:checkinp:: 1256477720
>
> (rank:0 hostname:linux-q0mt pid:9307):ARMCI DASSERT fail.
> armci.c:ARMCI_Error():260 cond:0
>
> Last System Error Message from Task 0:: Inappropriate ioctl for device
>
> 0: ARMCI aborting 0 (0).
>
> 0: ARMCI aborting 0 (0).
>
> system error message: Inappropriate ioctl for device
>
> 1: interrupt(1)
>
> WaitAll: No children or error in wait?
>
>
>
> *++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++*
>
> *IT IS SERIAL EXECUTION*
>
> *++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++*
>
> * *
>
> linux-q0mt:# /usr/local/bin/molprop_2009_1_Linux_x86_64_i8.exe -d
> /tmp test.inp
>
> /usr/local/bin/molprop_2009_1_Linux_x86_64_i8.exe, len=49
>
> -d, len=2
>
> /tmp, len=4
>
> test.inp, len=9
>
> 0:0:checkinp:: -1806290568
>
> (rank:0 hostname:linux-q0mt pid:9408):ARMCI DASSERT fail.
> armci.c:ARMCI_Error():260 cond:0
>
> Last System Error Message from Task 0:: Inappropriate ioctl for device
>
> 0: ARMCI aborting 0 (0).
>
> 0: ARMCI aborting 0 (0).
>
> system error message: Inappropriate ioctl for device
>
>
>
>
>
> ------------------------------------------------------------------------
>
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user
--
-----------
Manhui Wang
School of Chemistry, Cardiff University,
Main Building, Park Place,
Cardiff CF10 3AT, UK
Telephone: +44 (0)29208 76637
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