Can't open file .xmi error

Skip to first unread message

Qiuran Wang

Aug 22, 2020, 6:51:36 PM8/22/20
to XMVB User Mailing List

Dear all,

I am running xmvb 3.0 linked with GAMESS-US (2020 June, R1) on CentOS 7 (gfortran version: 4.8.5), and met with the following error:

When I run an XMVB calculation with GAMESS-US, the terminal gives me the following error:

can't open file  .xmi

ddikick.x: Fatal error detected.
 The error is most likely to be in the application, so check for input errors, .......

and in the end of the output file, it writes:
            XMVB OUTPUT IS PUNCHED TO FILE                 .xmo.
 ddikick.x: application process 0 quit unexpectedly.
 ddikick.x: Sending kill signal to DDI processes.
 ddikick.x: Execution terminated due to error(s).

I have the .xmi file both together with the input file and in the scratch folder, and could not see a .xmo file anywhere.

Could you please let me know what I should do to resolve this problem? I have attached my GAMESS-US input file and .xmi files here.
I ran the calculation with the following command:
~/gamess/rungms xmvb01 > xmvb01.out

Best regards,
Qiuran Wang



Aug 23, 2020, 5:42:25 AM8/23/20
to Qiuran Wang, XMVB User Mailing List
Dear Qiuran,
There is a file nameed "gms-files.csh" in your GAMESS directory.
Open this file and append following line:

setenv VBINP $SCR/$JOB.xmi

Then copy your XMI to your $SCR directory everytime you run GAMESS-XMVB, or set your $SCR as
setenv SCR=`pwd`
in your rungms.

Best regards,
Fuming Ying, Engineer
Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry
Xiamen University
Tel: 86-592-2187396
Mob: (86)15260202135

Qiuran Wang <> 于2020年8月23日周日 上午6:51写道:
You received this message because you are subscribed to the Google Groups "XMVB User Mailing List" group.
To unsubscribe from this group and stop receiving emails from it, send an email to
To view this discussion on the web visit

Qiuran Wang

Aug 27, 2020, 3:36:04 PM8/27/20
to XMVB User Mailing List
Dear Fuming,

Thanks a lot for the information! I was finally able to run it! Now that I can run the calculation I met with another problem:

During the calculation, I get the following error in the terminal:
*** Error in `/home/qwang/gamess/gamess.00.x': free(): invalid next size (normal): 0x00000000868e1d40 ***
======= Backtrace: =========
Then something like:
======= Memory map: ========
00400000-03c6b000 r-xp 00000000 103:08 138128225                         /home/qwang/gamess/gamess.00.x
03e6a000-03e71000 r--p 0386a000 103:08 138128225                         /home/qwang/gamess/gamess.00.x
03e71000-03ee3000 rw-p 03871000 103:08 138128225                         /home/qwang/gamess/gamess.00.x
7fbd62f4b000-7fbd62f51000 r-xp 00000000 103:07 33635607                  /usr/lib64/
7fbd62f51000-7fbd63150000 ---p 00006000 103:07 33635607                  /usr/lib64/
7fbd63150000-7fbd63151000 r--p 00005000 103:07 33635607                  /usr/lib64/
7fbd63151000-7fbd63152000 rw-p 00006000 103:07 33635607                  /usr/lib64/
7fbd640ad000-7fbd641cc000 r-xp 00000000 103:07 33628274                  /usr/lib64/
7fbd641cc000-7fbd643cc000 ---p 0011f000 103:07 33628274                  /usr/lib64/
and the xmo file stops at:

 TIME FOR PRIM2VB:    8.9147999882698059E-002  SEC.
Number of   0th ion  structures  is:          1  from          1 to          1
Number of   0th ion determinants is:          2  from          1 to          2
Number of   1th ion  structures  is:          2  from          2 to          3
Number of   1th ion determinants is:          2  from          3 to          4
Total number of  structures  is:          3
Total number of determinants is:          4

Then nothing else is in the output file. Is this error possibly due to the compiler (gfortran 4.8.5)?

Best regards,
Qiuran Wang

Qiuran Wang

Aug 27, 2020, 4:37:50 PM8/27/20
to XMVB User Mailing List
Dear Fuming,

I was able to solve the above problem using ifort (ver. 17) as the compiler instead of gfortran 4.8.5. Now I can smoothly run GAMESS with XMVB!
Thanks again for all the help and information you provided!

Best regards,
Qiuran Wang

Reply all
Reply to author
0 new messages