Messages

31

General Questions and Answers / Re: DOS for bulk

« on: June 24, 2010, 07:20 »

Dear Anders Blom :

       I can run the script and obtain the PNG file in windos system, but can' t run in Linux system. while running in Linux there is nothing result. why?(My Linux system is CentOS5.2.)

32

General Questions and Answers / How can I calculate density of states (DOS) for a bulk system?

« on: June 23, 2010, 13:23 »

hello, everyone!
   
    Recently, I want to calculate DOS in a bulk system, but this can't obtain in VNL 2008.10.0.

How can I calculate density of states (DOS) for a bulk system?

   Thanks!

33

Scripts, Tutorials and Applications / Re: what the absolute HOMO and LUMO energies define?

« on: April 25, 2010, 12:46 »

Thank you !
But I can't understand "From these values, we can evaluate the absolute HOMO and LUMO energies " in the tutorial?  Can you tell me the relationship of absolute HOMO and LUMO energies,Fermi level and the molecular energy levels?  I want to know the algorithm.

34

Scripts, Tutorials and Applications / what the absolute HOMO and LUMO energies define?

« on: April 22, 2010, 16:27 »

On the Tutorial,

To determine the HOMO and the LUMO levels of the molecule, go into the listing of the molecular energy levels,

14  -9.514529e-02   2.000000e+00
   15   9.514485e-02   6.417571e-44
From the occupations, we see that level 14 is the Highest Occupied Molecular Orbital (HOMO), while level 15 is the Lowest Unoccupied Molecular Orbital (LUMO). The energy of the levels are given relative to the Fermi level and in units of Hartree.

The energy of the Fermi level is listed in the beginning of the file.

# Fermi level = -1.219381e-01                              #
# Number of electrons = 30.000000                          #
From these values, we can evaluate the absolute HOMO and LUMO energies

EHOMO=-5.91eV
ELUMO=-0.73eV

I can't understand what the absolute HOMO and LUMO energies define?

   
 

 

35

General Questions and Answers / Re: A problem about mpiexec

« on: January 11, 2010, 09:40 »

Thank you help!

but my program only interrupt sometimes, and another mpiexec in node8 execute well.

36

General Questions and Answers / A problem about mpiexec

« on: January 11, 2010, 03:02 »

The program always interrupt with below errors:

 mpiexec_node08: mpd_uncaught_except_tb handling:
  exceptions.IOError: [Errno 5] Input/output error
    /usr/local/bin/mpiexec  1051  handle_cli_stderr_input
        sys.stderr.write(msg)
    /usr/local/bin/mpdlib.py  762  handle_active_streams
        handler(stream,*args)
    /usr/local/bin/mpiexec  515  mpiexec
        rv = streamHandler.handle_active_streams(timeout=1.0)
    /usr/local/bin/mpiexec  1423  ?
        mpiexec()

Who can help me?

37

General Questions and Answers / How can we get end time while use ATK?

« on: March 23, 2009, 06:05 »

In the head of .out file we can get the start time of ATK,but how can we  get end time while use ATK?

38

Installation and License Questions / Re: Problem with installing atk2008.10.0

« on: March 7, 2009, 03:53 »

The log file is the same as previous，shows that

13:16:09 (lmgrd) -----------------------------------------------
13:16:09 (lmgrd)   Please Note:
13:16:09 (lmgrd)
13:16:09 (lmgrd)   This log is intended for debug purposes only.
13:16:09 (lmgrd)   In order to capture accurate license
13:16:09 (lmgrd)   usage data into an organized repository,
13:16:09 (lmgrd)   please enable report logging. Use Acresso Software Inc.'s
13:16:09 (lmgrd)   software license administration  solution,
13:16:09 (lmgrd)   FLEXnet Manager, to  readily gain visibility
13:16:09 (lmgrd)   into license usage data and to create
13:16:09 (lmgrd)   insightful reports on critical information like
13:16:09 (lmgrd)   license availability and usage. FLEXnet Manager
13:16:09 (lmgrd)   can be fully automated to run these reports on
13:16:09 (lmgrd)   schedule and can be used to track license
13:16:09 (lmgrd)   servers and usage across a heterogeneous
13:16:09 (lmgrd)   network of servers including Windows NT, Linux
13:16:09 (lmgrd)   and UNIX. Contact Acresso Software Inc. at
13:16:09 (lmgrd)   www.acresso.com for more details on how to
13:16:09 (lmgrd)   obtain an evaluation copy of FLEXnet Manager
13:16:09 (lmgrd)   for your enterprise.
13:16:09 (lmgrd)
13:16:09 (lmgrd) -----------------------------------------------
13:16:09 (lmgrd)
13:16:09 (lmgrd)
13:16:09 (lmgrd) Failed to open the TCP port number in the license.

39

Installation and License Questions / Re: Problem with installing atk2008.10.0

« on: March 6, 2009, 03:39 »

Anders Blom thank you help!
According to you saying,we try again.Now,the new error is that:

[bx2009@node11 bin]$ export ATOMIST_LICENSE_FILE=27000@node11
[bx2009@node11 bin]$ ./lmgrd -c license.lic -l log &
[1] 8563
[bx2009@node11 bin]$ atk --version
ERROR: license feature checkout failed: Cannot connect to license server system.
 The license server manager (lmgrd) has not been started yet,
 the wrong port@host or license file is being used, or the
 port or hostname in the license file has been changed.
Feature:       ATKmaster
Server name:   node11
License path:  27000@node11:/home/bx2009/atk-2008.10.0/bin/license.lic
FLEXnet Licensing error:-15,570.  System Error: 115 "Operation now in progress"
For further information, refer to the FLEXnet Licensing End User Guide,
available at "www.macrovision.com".
Traceback (most recent call last):
NLError: License required - contact Atomistix.
[1]+  Done                    ./lmgrd -c license.lic -l log


what's this mean? need for help!

40

Installation and License Questions / Re: Problem with installing atk2008.10.0

« on: March 3, 2009, 13:43 »

when we run "iptables -L" it shows an error "iptables:command not found"

41

Installation and License Questions / Re: Problem with installing atk2008.10.0

« on: March 2, 2009, 16:07 »

thank you reply ，but we can't find pfilter.conf in /etc ,is any error?

42

Installation and License Questions / Re: Problem with installing atk2008.10.0

« on: March 2, 2009, 06:58 »

when we ping node11,it shows unkown hostname,but it can ping 1.0.0.11 propertly.Now,we set the hostname as 1.0.0.11,the false shows:

13:16:09 (lmgrd) -----------------------------------------------
13:16:09 (lmgrd)   Please Note:
13:16:09 (lmgrd)
13:16:09 (lmgrd)   This log is intended for debug purposes only.
13:16:09 (lmgrd)   In order to capture accurate license
13:16:09 (lmgrd)   usage data into an organized repository,
13:16:09 (lmgrd)   please enable report logging. Use Acresso Software Inc.'s
13:16:09 (lmgrd)   software license administration  solution,
13:16:09 (lmgrd)   FLEXnet Manager, to  readily gain visibility
13:16:09 (lmgrd)   into license usage data and to create
13:16:09 (lmgrd)   insightful reports on critical information like
13:16:09 (lmgrd)   license availability and usage. FLEXnet Manager
13:16:09 (lmgrd)   can be fully automated to run these reports on
13:16:09 (lmgrd)   schedule and can be used to track license
13:16:09 (lmgrd)   servers and usage across a heterogeneous
13:16:09 (lmgrd)   network of servers including Windows NT, Linux
13:16:09 (lmgrd)   and UNIX. Contact Acresso Software Inc. at
13:16:09 (lmgrd)   www.acresso.com for more details on how to
13:16:09 (lmgrd)   obtain an evaluation copy of FLEXnet Manager
13:16:09 (lmgrd)   for your enterprise.
13:16:09 (lmgrd)
13:16:09 (lmgrd) -----------------------------------------------
13:16:09 (lmgrd)
13:16:09 (lmgrd)
13:16:09 (lmgrd) Failed to open the TCP port number in the license.

what's this mean?

43

Installation and License Questions / Re: Problem with installing atk2008.10.0

« on: February 28, 2009, 03:36 »

I'm the system administrator,we have set up our host table, we can ssh between the nodes properly now.

The errors listed above is lmgrd runned on a compute node.

can license modify hostname?

44

Installation and License Questions / Re: Problem with installing atk2008.10.0

« on: February 27, 2009, 15:25 »

I can't ping node11 from another machine,it shows "no route to host".
what should I do next?

45

Installation and License Questions / Re: Problem with installing atk2008.10.0

« on: February 27, 2009, 09:22 »

the command "lmgrd -c license.lic -l log &" we have executed,and the log file paste above!
there is something wrong!