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Hi all,
I posted a question on the installation errors in Installation and Performance, but got no answer.
I found why and the old charmm interface (released in May 12, 2006) is not compatible with
the current GAMESS-US version (Mar 24, 2007).
Please let me know the exact version of GAMESS-US used in coding the charmm interface.
But if the old version of GAMESS-US is not available any more,
please let know other way to compile parallel c32b2 with GAMESS-US on Intel xeon, if any.
Otherwise, I have to forget GAMESS-US.
Thanks for your interest.

Seongeun

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Dear Seongeun,

If I understand your post correctly, you used most recent GAMESS-US version (Mar 24 2007) and charmm-gamess interface of May 12 2006. Right? I have read your post about the installation, but couldn't figure out what kind of modification you have done to compile the gamess-us.

Here's some of my understanding about charmm/gamess-us interface, and I hope it helps you and clarifies your understanding.
1)GAMESS-US is not officially a part of charmm development, not like GAMESS-UK. GAMESS-US teams release their update as their own way and it is not communicated with charmm people. So, whenever they release new version, the developement people in charmm (precisely, Milan Hodoscek) goes over the GAMESS-US code and adjusts it to fit the charmm interface. This makes the charmm-gamess interface fall behind of the GAMESS version. Often times, the modifications in new GAMESS release are so severe with no documentations, the developement of charmm/gamess interface is so slow/difficult.

2)Because of the above reason, the interface in Milan's web page only corresponds with the spefied version in his web-page. In your case, as far as my understanding is correct, your GAMESS version is not compatible with the patch files. Those errors will be resolved if you get GAMESS-US May 12, 2006 version and follow Milan's instruction.

3)Although it may not be related with your problems, often times, new hardware platforms are not supported from older GAMESS version. In such cases, I take advantage of new release GAMESS-US version to get the compilation options and relavant modifications. It usually works for me.

Always, if you want to stick to the new GAMESS version, the alternative way is to develop your own interface. You might have all necessary codes of charmm and gamess-us.

Last edited by nam; 11/12/07 12:50 AM.
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Thanks a lot for your reply.
You catched correctly what I was wondering about.
Actually, I tried to install c32b2 without any modification in the charmm interface,
except for a few things to be fit to my own system.
The build error messages saying 'undefined reference to ~' is too long to look into entirely,
so I gave up to modify the relevant source codes.

I'll try the older version of GAMESS-US.
Thanks again.

Seongeun

Last edited by seongeun; 11/12/07 04:09 AM.
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Hi all ,
I am trying to run Alalnine test case for QM(GAMESS)/MM. My charmm version is c34b1 and gamess version is 24 Mar 2007(R6).But I cannot get any result for gamess .What is the exact problem that I cannot predict? my out put file for
gmstst.out is RDTITL> * ALALNINE TEST CASE FOR QM(GAMESS)/MM
RDTITL> * CTERM IS QM AND THE REST IS MM
RDTITL> * LINK ATOM IS BETWEEN CA AND C
RDTITL> * THE FINAL RESULT AFTER 10 STEPS OF THE ABNR MINIMIZATION IS
RDTITL> * ABNR> 10-116448.48250 13.05082 4.58542 0.01550
RDTITL> *

CHARMM>

CHARMM> stream datadir.def
VOPEN> Attempting to open::datadir.def::
1
Chemistry at HARvard Macromolecular Mechanics
(CHARMM) - Developmental Version 34b1 August 15, 2007
Copyright(c) 1984-2001 President and Fellows of Harvard College
All Rights Reserved
Current operating system: Linux-2.6.32-431.el6.x86_64(x86_64)@ethene
Created on 12/ 4/17 at 19:20:33 by user: prabhash

Maximum number of ATOMS: 25140, and RESidues: 14000
Current HEAP size: 2048000, and STACK size: 500000

RDTITL> * ALALNINE TEST CASE FOR QM(GAMESS)/MM
RDTITL> * CTERM IS QM AND THE REST IS MM
RDTITL> * LINK ATOM IS BETWEEN CA AND C
RDTITL> * THE FINAL RESULT AFTER 10 STEPS OF THE ABNR MINIMIZATION IS
RDTITL> * ABNR> 10-116448.48250 13.05082 4.58542 0.01550
RDTITL> *

CHARMM>

CHARMM> stream datadir.def
VOPEN> Attempting to open::datadir.def::
OPNLGU> Unit 99 opened for READONLY access to datadir.def

INPUT STREAM SWITCHING TO UNIT 99
RDTITL> * CHARMM TESTCASE DATA DIRECTORY ASSIGNMENT
RDTITL> *
Parameter: IN1 <- ""

CHARMM> faster on
MISCOM> FAST option: EXPANDED (limited fast routines)

CHARMM> set pnode =
Parameter: PNODE <- ""

CHARMM> if ?numnode .gt. 1 set pnode = node 0
RDCMND substituted energy or value "?NUMNODE" to "1"
Comparing "1" and "1".
IF test evaluated as false. Skipping command

CHARMM> set 0 data/ ! input data directory
Parameter: 0 <- "DATA/"

CHARMM> set 9 scratch/ ! scratch directory
Parameter: 9 <- "SCRATCH/"

CHARMM> return
VCLOSE: Closing unit 99 with status "KEEP"

RETURNING TO INPUT STREAM 5

CHARMM>

CHARMM> if ?gamess .ne. 1 then stop
RDCMND: can not substitute energy "?GAMESS"
Comparing "?GAMESS" and "1".
IF test evaluated as true. Performing command
$$$$$$ New timer profile $$$$$
Total time 0.01 Other: 0.00

NORMAL TERMINATION BY NORMAL STOP

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rmv Online Content
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My best guess, based on the above, is that the CHARMM program was not properly compiled to use the GAMESS interface. Since that code is at least ten years old and I've never used it, I don't have much more to offer.

However, as Lennart has already noted, you should probably upgrade to the latest version, which has a free edition with nearly everything except the DOMDEC code for fast MD simulations.


Rick Venable
computational chemist


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