Subject: checkpoint files not compatible in Linux OS and UNIX OS???

From: "Kiniu WONG \(Kin-Yiu\)" <[email-masked]>
Date: Thu, 1 Nov 2001 09:41:33 -0500

Dear all,

    I have encounterd a problem about Gaussian 98 that the checkpoint files
in UNIX OS can't be used in Linux OS and vice versa (the output files are
attached below).  How can I solve the problem?  I am new to the
computational chemistry, any kind of information or suggestion would be
helpful!  Thank you very much in advance!!

Best regards,
Kiniu

----
Kiniu WONG (Kin-Yiu)
Graduate Student
Department of Physics
The Ohio State University
Primary Email:   [email-masked]
Permanent Email:   [email-masked]

Using Unix's checkpoint file:
 *************************************************
 Gaussian 98:  DEC-AXP-OSF/1-G98RevA.7 11-Apr-1999
                     1-Nov-2001
 *************************************************
 %rwf=/usr/tmp/temp
 %int=/usr/tmp/temp
 %d2e=/usr/tmp/temp
 %scr=/usr/tmp/temp
 %chk=/usr/tmp/temp
 %Mem=400MB
 ----------------------------------------------------------------------
 #P UHF/3-21G SCF=(Direct, MaxCycle=128, Symm) MaxDisk=3GB Geom=Checkpo
 int
 ----------------------------------------------------------------------
 1/29=2,38=1/1;
 2//2;
 3/5=5,11=2,25=1,30=1/1,2,3;
 4/7=2,9=4/1;
 5/5=2,7=128,15=2,32=1,38=4/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 99/5=1,9=1/99;
 Leave Link    1 at Thu Nov  1 22:18:46 2001, MaxMem=   52428800 cpu:
0.2
 (Enter /usr/local/g98/l101.exe)
 ----
 test
 ----
 Z-Matrix taken from the checkpoint file:
 /usr/tmp/temp.chk
 Charge =  0 Multiplicity = 1
 C
 Recover connectivity data from disk.......................................
............................

 *********************************************
 Gaussian 98:  x86-Linux-G98RevA.9 19-Apr-2000
                   1-Nov-2001
 *********************************************
 %rwf=/usr/tmp/temp
 %int=/usr/tmp/temp
 %d2e=/usr/tmp/temp
 %scr=/usr/tmp/temp
 %chk=/usr/tmp/temp
 %Mem=400MB
 Bad file opened by FileIO:  Unit=2 I=  2 FPrev=40960 FCur=    0.
FileIO: IOper= 9 IFilNo(1)=     2 Len=           0 IPos=           0 Q=
1$

 dumping /fiocom/, unit = 1 NFiles =     1 SizExt =    524288 WInBlk =
512
                   defal = T LstWrd =       65536 FType=2 FMxFil=10000

 Number           0
 Base         20480
 End          65536
 End1         65536
 Wr Pntr      20480
 Rd Pntr      20480
 Error termination in NtrErr:
 NtrErr Called from FileIO.
(End of file)

If use Linux checkpoint file instead:
 *************************************************
 Gaussian 98:  DEC-AXP-OSF/1-G98RevA.7 11-Apr-1999
                     1-Nov-2001
 *************************************************
 %rwf=/usr/tmp/temp
 %int=/usr/tmp/temp
 %d2e=/usr/tmp/temp
 %scr=/usr/tmp/temp
 %chk=/usr/tmp/temp
 %Mem=400MB
(End of file)
Already at the end of file, even no error message

 *********************************************
 Gaussian 98:  x86-Linux-G98RevA.9 19-Apr-2000
                   1-Nov-2001
 *********************************************
 %rwf=/usr/tmp/temp
 %int=/usr/tmp/temp
 %d2e=/usr/tmp/temp
 %scr=/usr/tmp/temp
 %chk=/usr/tmp/temp
 %Mem=400MB
----------------------------------------------------------------------
 #P UHF/3-21G SCF=(Direct, MaxCycle=128, Symm) MaxDisk=3GB Geom=Checkpo
 int
 ----------------------------------------------------------------------
 1/29=2,38=1/1;
 2/40=1/2;
 3/5=5,11=2,25=1,30=1/1,2,3;
 4/7=2,9=4/1;
 5/5=2,7=128,15=2,32=1,38=4/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 99/5=1,9=1/99;
 Leave Link    1 at Thu Nov  1 22:23:35 2001, MaxMem=   52428800 cpu:
0.1
 (Enter /usr/local/g98/l101.exe)
 ----
 test
 ----
 Z-Matrix taken from the checkpoint file:
 /usr/tmp/temp.chk
 Charge =  0 Multiplicity = 1
 C
 Recover connectivity data from disk.
......................
.............................................

---

From: Christoph van Wüllen <[email-masked]>
Date: Thu, 1 Nov 2001 17:20:26 +0100

>helpful!  Thank you very much in advance!!
The best idea seems to use formatted checkpoint files for transfer between
different machines (use formchk and friends).

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