Can't open file .xmi error

[Qiuran Wang]

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.
            THE FOLLOWING OUTPUT IS NOT FROM XMVB CALCULATIONS.
            ****************************************************
 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

[应富鸣]

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
 
应富鸣，工程师
福建省理论与计算化学重点实验室
厦门大学化学系
电话：86-592-2187396
移动：(86)15260202135 

Qiuran Wang <wan...@sas.upenn.edu> 于2020年8月23日周日 上午6:51写道：

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[Qiuran Wang]

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: =========
/lib64/libc.so.6(+0x81299)[0x7fbd633e6299]
/lib64/libgfortran.so.3(+0xd87e0)[0x7fbd641857e0]
/lib64/libgfortran.so.3(+0xe5e28)[0x7fbd64192e28]
/home/qwang/gamess/gamess.00.x[0x25db306]
/home/qwang/gamess/gamess.00.x[0x2341a57]
/home/qwang/gamess/gamess.00.x[0x2344612]
/home/qwang/gamess/gamess.00.x[0x234b2c8]
.....

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/libnss_dns-2.17.so
7fbd62f51000-7fbd63150000 ---p 00006000 103:07 33635607                  /usr/lib64/libnss_dns-2.17.so
7fbd63150000-7fbd63151000 r--p 00005000 103:07 33635607                  /usr/lib64/libnss_dns-2.17.so
7fbd63151000-7fbd63152000 rw-p 00006000 103:07 33635607                  /usr/lib64/libnss_dns-2.17.so
7fbd640ad000-7fbd641cc000 r-xp 00000000 103:07 33628274                  /usr/lib64/libgfortran.so.3.0.0
7fbd641cc000-7fbd643cc000 ---p 0011f000 103:07 33628274                  /usr/lib64/libgfortran.so.3.0.0

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]

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