[molpro-user] A question about 'SMILES' module in molpro

[Cong Wang]

Hello everyone,

  Excuse me, I tried to run a calculation with SMILES module in molpro
2010.1. I received this error message

***********
 FILE 1 RECORD    1290 OFFSET=          0. NOT FOUND

 Records on file 1

 IREC   NAME  TYPE        OFFSET    LENGTH   IMPLEMENTATION   EXT
PREV   PARENT  MPP_STATE
   1     500  VAR          4096.   102002.         df          0
0      0      1
   2     610  BASINP     106098.     8192.         df          0
0      0      1
   3    1300  ERIS       114290.        1.         df          0
0      0      0

 ? Error
 ? Record not found
 ? The problem occurs in readm

 GLOBAL ERROR fehler on processor   0
**********

  What is the reason for that and how to solve this problem? Here is
the output file in the end of this letter.

Thank you very much in advance
with best regards
sincerely yours,
Cong Wang


********

 ARCHNAME  : Linux/x86_64
 FC        : /opt/intel/Compiler/11.1/073/bin/intel64/ifort
 FCVERSION : 11.1
 BLASLIB   : -L/opt/intel/Compiler/11.1/073/mkl/lib/em64t
-lmkl_intel_ilp64 -lmkl_sequential -lmkl_core
 id        : qcri

 Nodes     nprocs
 qcri31       1
 ga_uses_ma=false, calling ma_init with nominal heap.
 GA-space will be limited to   8.0 MW (determined by -G option)

 Using DEFAULT tuning parameter for ncache   :   16384
 Using DEFAULT tuning parameter for mflopdgm :   10000
 Using DEFAULT tuning parameter for mflopdgv :    4000
 Using DEFAULT tuning parameter for mflopmxm :    5000
 Using DEFAULT tuning parameter for mflopmxv :    4000
 Using DEFAULT tuning parameter for mindgm   :       1
 Using DEFAULT tuning parameter for mindgc   :       4
 Using DEFAULT tuning parameter for mindgf   :    5000
 Using DEFAULT tuning parameter for mindgl   :       4
 Using DEFAULT tuning parameter for mindgr   :       1
 Using DEFAULT tuning parameter for mindgv   :      20
 Using DEFAULT tuning parameter for mxmblk   :      64
 Using DEFAULT tuning parameter for mxmbln   :      64
 Using DEFAULT tuning parameter for nroll    :       2

 mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
 default implementation of scratch files=df

 memory,20,m

 geomtyp=zmat
 geometry={
 h;
 h,h,r
 }

 r=1.0


 intyp='SLATER'
 basis=VB1


          !basis=cc-pvdz

 hf






 Variables initialized (664), CPU time= 0.00 sec
 Commands  initialized (461), CPU time= 0.01 sec, 486 directives.
 Default parameters read. Elapsed time= 0.03 sec

 Using DEFAULT tuning parameter for mpplat   :    1000
 Using DEFAULT tuning parameter for mppspeed :      20
 Checking input...
 Passed
1


                                         ***  PROGRAM SYSTEM MOLPRO  ***
                         Copyright, University College Cardiff
Consultants Limited, 2008

                                    Version 2010.1 linked 24 Dec 2010 18:40:42


 **********************************************************************************************************************************
 LABEL *
 Linux-2.6.18-128.el5/qcri31(x86_64) 64 bit mpp version
                  DATE: 09-Feb-11          TIME: 10:55:37
 **********************************************************************************************************************************

 Patch level:      8
 **********************************************************************************************************************************
 SETTING GEOMTYP        =    ZMAT
 SETTING R              =         1.00000000
 SETTING INTYP          =    SLATER

 Variable memory set to   20000000 words,  buffer space   230000 words

 SETTING BASIS          =    VB1
 Recomputing integrals since basis changed


 NUMBER OF SORTED TWO-ELECTRON INTEGRALS:          0.     BUFFER LENGTH:  32768
 NUMBER OF SEGMENTS:   1  SEGMENT LENGTH:          0      RECORD LENGTH: 524288

 Memory used in sort:       0.56 MW

 FILE 1 RECORD    1290 OFFSET=          0. NOT FOUND

 Records on file 1

 IREC   NAME  TYPE        OFFSET    LENGTH   IMPLEMENTATION   EXT
PREV   PARENT  MPP_STATE
   1     500  VAR          4096.   102002.         df          0
0      0      1
   2     610  BASINP     106098.     8192.         df          0
0      0      1
   3    1300  ERIS       114290.        1.         df          0
0      0      0

 ? Error
 ? Record not found
 ? The problem occurs in readm

 GLOBAL ERROR fehler on processor   0
****************