From NWChem
Viewed 581 times, With a total of 3 Posts
|
|
|
Clicked A Few Times
Threads 5
Posts 11
|
|
| 9:00:47 AM PDT - Wed, Mar 12th 2014 |
|
Dear community and dear developers,
i have severe problems getting CC jobs running by using the TCE. I have created a minimal 4 hydrogen atom example that still doesn't work. Could you have a look at my in and outputs and give me a hint what I am missing ?
The computer is a 48 core shared memory machine ... so in principle the easiest option possible.
The non-TCE CCSD calculation works fine. Your help is greatly appreciated, as I need to run CC2 calculations for a quite big system.
best regards
Alex
title "test"
start test
memory stack 500 mb heap 100 mb global 600 mb
scratch_dir ./SCRATCHDIR
geometry print xyz
symmetry c1
H 4.18909 -0.161986 -0.00624883
H 2.00446507 -0.00532947 0.0000
H 9.18909 -0.161986 -0.00624883
H 8.00446507 -0.00532947 0.0000
end
basis spherical
* library def2-TZVPP file /programme/basis/NWCHEM-BASIS-LIB/def2-tzvpp
end
scf
singlet
rhf
thresh 1.e-8
maxiter 200
end
tce
ccsd
io fortran
end
task tce energy
and
tce
ccsd
io replicated
end
the error messages are for the former and latter cases
Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation.
Backtrace for this error:
Backtrace for this error:
#0 #0 0x7F255C68B6F7
0x7FC36FCAB6F7
#1 #1 0x7FC36FCABCC4
#2 0x7F255C68BCC4
0x7FC36F1C544F
#2 0x7F255BBA544F
#0 0x7F0C20A936F7
#1 0x7F0C20A93CC4
#2 0x7F0C1FFAD44F
#0 0x7F49F3D236F7
#1 0x7F49F3D23CC4
#2 0x7F49F323D44F
#3 0x2AA0A11 in wnga_lock
#3 0x2AA0A11 in wnga_lock
#4 0x1537054 in createfile_
#4 0x1537054 in createfile_
#5 0x153D9CF in sf_test_
#5 0x153D9CF in sf_test_
#3 0x2AA0A11 in wnga_lock
#4 0x1537054 in createfile_
#5 0x153D9CF in sf_test_
#3 0x2AA0A11 in wnga_lock
#4 0x1537054 in createfile_
#5 0x153D9CF in sf_test_
#6 0x14E9BCE in tce_energy_ at tce_energy.F:759
and
-----------------------------------------------------------------
Iter Residuum Correlation Cpu Wall V2*C2
-----------------------------------------------------------------
0:nga_get_common:nga_get_common: ARRAY NOT ACTIVE:Received an Error in Communication
2:nga_get_common:nga_get_common: ARRAY NOT ACTIVE:Received an Error in Communication
application called MPI_Abort(comm=0x84000002, 7) - process 2
3:nga_get_common:nga_get_common: ARRAY NOT ACTIVE:Received an Error in Communication
application called MPI_Abort(comm=0x84000002, 7) - process 3
application called MPI_Abort(comm=0x84000004, 7) - process 0
1:nga_get_common:nga_get_common: ARRAY NOT ACTIVE:Received an Error in Communication
application called MPI_Abort(comm=0x84000002, 7) - process 1
|
|
|
-
Karol Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
|
|
|
Clicked A Few Times
Threads 1
Posts 30
|
|
| 9:31:04 AM PDT - Wed, Mar 12th 2014 |
|
Please do not use the fortran77 option in big calculation.
Instead, you should be using GA. Please send me your input file.
Best,
Karol
|
|
|
|
|
|
Clicked A Few Times
Threads 5
Posts 11
|
|
| 1:45:26 AM PDT - Thu, Mar 13th 2014 |
|
Thanks for answering.
here you find the respective in- and outputs of my tests
https://www.dropbox.com/s/nk08gbc1imp6rfu/IO-TCE-test_A_Kulesza.zip
The normal TCE default-GA run works for the minimal example, but my available memory is not sufficient for my real problem.
Its a 20 atom Fe-containing complex with TZVPP basis set
Best
Alex
|
|
|
|
|
|
Clicked A Few Times
Threads 0
Posts 29
|
|
| 9:02:08 AM PST - Wed, Dec 10th 2014 |
|
You will likely need a bigger computer or a different code that does RI-CC2 or some other memory-reducing algorithm.
|
|
|
AWC's:
2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
