Issues connecting GAMESS and XMVB

[Lily Ireton]

Hello, All.

I am a bit of novice when it comes to this software and linux as a whole. I have been trying to connect my XMVB package to GAMESS-US on a 64 bit linux system with no luck. The instructions I have followed are copied and pasted below. When I try to run the lked script in GAMESS again to save my changes, I keep getting errors saying that I need to compile libgamess-xmvb.a using -fPIC. I was under the impression that XMVB contained only precompiled binary and no new compilation would be required. Has anyone had this issue before?

To build GAMESS-XMVB, you will need the file "libgamess-xmvb.a" in the package and GAMESS-US source.

Link the XMVB with GAMESS-US in the following step:

1 swith XMVB on and VB2000 off by setting

set XMVB=true

set VB2000=false

2 XMVB will need LAPACK routine so MKL will be a good choice. I did not test ATLAS so I will recommend you to swith MTHLIB to "none" in "install.info" if there is no MKL avaliable and build your own LAPACK library from source with 8-byte integer.

3 Modify following line in "lked"

set VBOBJ="xmvb.o"

to

set VBOBJ=“libgamess-xmvb.a"

if MKL is chosen or

set VBOBJ="libgamess-xmvb.a /path/to/your/liblapack.a /path/to/your/libblas.a"

if none of the MTHLIB is used.

4  set LDOPT="-fopenmp -mcmodel=large" in "lked" for your $TARGET.

5 Copy "libgamess-xmvb.a" to directory "object" and start linking.

[应富鸣]

Dear Lily,

It seems that you have successfully compiled GAMESS. I'm not sure what happened since I have never met with this error.

Could you show us more information, i.e.

1 The distribution of your Linux and the type and version of your compiler

and

2 the content of your "install.info" in your GAMESS package?

The distribution of your Linux can be found by typing command "lsb_release -a".

Best regards,

Fuming Ying

Lily Ireton <lil...@gmail.com> 于2019年8月12日周一 上午6:18写道：

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[Lily Ireton]

I am using Ubuntu 18.04.2 on a Dell Inspiron 3531 wih gnu compilers. I have attached the install.info file here for reference. I was able to get gamess working and all 47 test calculations ran correctly. The issue arose when I attempted to rerun lked after copying the libgamess-xmvb.a file into the "object" directory in gamess. Is there some additional linking or compiling I need to do after that step? The errors I have been encountering are below:

/usr/bin/ld: libgamess-xmvb.a(Cal_IJH0TK_I_eq_J.o): relocation R_X86_64_32 against symbol `__allres2_MOD_mm154' can not be used when making a PIE object; recompile with -fPIC

And I seem to be getting one of these errors for every file inside libgamess-xmvb.a.

/home/lily/gamess/object/ciminf.f:1395:(.text+0x1099): relocation truncated to fit: R_X86_64_PC32 against symbol `info_' defined in COMMON section in libgamess-xmvb.a(gms-utils.o)

I appreciate any help you can give me.

[Lily Ireton]

Do I need to link the libgamess-xmvb.a file to each object in the "object" directory? I have not done any linking at all and I tried to run the program immediately after pasting libgamess-xmvb.a into the "object" folder.

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[应富鸣]

Dear Lily,

I need to test the system before I show you the solution.

Will inform you ASAP.

Lily Ireton <lil...@gmail.com> 于2019年8月14日周三 上午7:43写道：

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[Qiuran Wang]

Hi all,

I am having the same issue as described in this post. i.e. I am getting the following errors for almost every file in libgamess-xmvb.a:

/usr/bin/ld: libgamess-xmvb.a(int.o): relocation R_X86_64_32 against '.rodata' can not be used when making a PIE object; recompile with -fPIE

and

/home/qiuran/gamess_xmvb/object/ciminf.f:1391:(text+0x5b1): relocation truncated to fit: R_X86_64_PC32 against symbol 'info_' defined in COMMON section in libgamess-xmvb.a(gms-utils.o)

My distribution of linux is Linux Mint 20

The compiler I'm using is GNU Fortran 9.3.0 and gcc 9.3.0 (if gcc is used at all). I have MKL installed.

As for the GAMESS setting, I enabled and installed the LIBXC interface (I do not think this should be an issue, but it's probably good to include all necessary information).

Attached is my install.info file. When I compile GAMESS without XMVB, everything can go smoothly.

Any help would be much appreciated!

Best regards,

Qiuran Wang

[应富鸣]

Dear Qiuran,

Sorry for the delay.

Did you use option "-mcmodel=large" when compiling GAMESS?

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5日周三 上午5:26写道：

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[应富鸣]

Dear Qiuran,

It may not be enough just add the option when linking GAMESS.

You need to recompile objects with "-mcmodel=large" before linking.

What's more, if your GAMESS version is 2018 or later, you may also need to recompile DDI with "-mcmodel=large" added in following line:

if($COMM == sockets) then

   set DDI_COMM = '-DDDI_SOC -mcmodel=large'

endif

if the target is "sockets". I didn't try the case of "mpi" but I think it should be similar.

Best regards,