From NWChem
Viewed 98 times, With a total of 5 Posts
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Clicked A Few Times
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Posts 10
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| 3:00:21 AM PST - Wed, Nov 16th 2016 |
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Hi everyone,
I am having trouble with a series of inputs when NWChem starts to calculate frequencies.
The following is the error I receive:
0 rep failed on CPKS RHS ndim 3 dims 87 383 383
1 rep failed on CPKS RHS ndim 3 dims 87 383 383
2 rep failed on CPKS RHS ndim 3 dims 87 383 383
3 rep failed on CPKS RHS ndim 3 dims 87 383 383
0 rep failed on CPKS RHS ndim 3 dims 87 383 383
1 rep failed on CPKS RHS ndim 3 dims 87 383 383
2 rep failed on CPKS RHS ndim 3 dims 87 383 383
3 rep failed on CPKS RHS ndim 3 dims 87 383 383
2 rep failed on CPKS dens ndim 3 dims 87 383 383
3 rep failed on CPKS dens ndim 3 dims 87 383 383
0 rep failed on CPKS dens ndim 3 dims 87 383 383
1 rep failed on CPKS dens ndim 3 dims 87 383 383
2 rep failed on Fockv ndim 3 dims 87 383 383
3 rep failed on Fockv ndim 3 dims 87 383 383
0 rep failed on Fockv ndim 3 dims 87 383 383
1 rep failed on Fockv ndim 3 dims 87 383 383
0:ga_create_atom_blocked: ga_create_irreg:Received an Error in Communication
1:ga_create_atom_blocked: ga_create_irreg:2:ga_create_atom_blocked: ga_create_irreg:Received an Error in Communication
Received an Error in Communication
3:ga_create_atom_blocked: ga_create_irreg:Received an Error in Communication
The following is the received output:
Iterative solution of linear equations
No. of variables 20352
No. of equations 87
Maximum subspace 870
Iterations 50
Convergence 1.0D-04
Start time 37831.7
iter nsub residual time
---- ------ -------- ---------
no mirroring in shellfockbld
ga_create_atom_blocked: gdens1
------------------------------------------------------------------------
ga_create_atom_blocked: ga_create_irreg 383
ga_create_atom_blocked: ga_create_irreg 383
ga_create_atom_blocked: ga_create_irreg 383
ga_create_atom_blocked: ga_create_irreg 383
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
68: task dft frequencies
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section:
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section:
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section:
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section:
And this is the input file:
echo
start end-chain-2-bigger
title "dimeric/end-chain-2/end-chain-2-bigger.xyz"
geometry units angstroms print xyz autosym
C 2.10991 0.00060 1.09603
C 2.61227 -1.21409 0.30986
O -0.00211 -0.00296 2.29092
O 0.00243 0.00407 0.00065
C 0.59607 -0.01125 1.22381
H 2.17648 -1.24713 -0.69652
H 3.70042 -1.17683 0.18696
H 2.35430 -2.15649 0.80286
C 2.80538 0.13642 2.47101
C 2.56196 -0.96559 3.49010
C 2.37492 1.37528 3.21292
C 2.32426 -0.21785 4.77049
H 3.43761 -1.61532 3.59973
H 1.69022 -1.58487 3.27439
O 2.20363 1.10519 4.52487
O 2.24193 -0.72442 5.87413
O 2.26609 2.48413 2.71729
H 2.35239 0.90092 0.51338
H 3.88331 0.23678 2.29708
C -1.43090 -0.08059 0.03343
O -3.21529 -1.55144 0.63634
C -1.88540 -1.48858 0.40478
H -3.40281 -2.47877 0.89148
O -1.17788 -2.47934 0.50750
C -1.93406 0.28801 -1.35472
H -3.02651 0.25920 -1.41195
H -1.59771 1.29538 -1.62294
H -1.53410 -0.39403 -2.11406
H -1.83350 0.62473 0.77098
end
# Chemical shifts using PBE0/6-311+G(2d,p)/smd=chcl3//B3LYP/6-31+G**.
# This is a high accuracy method for organic molecules suggested in
# <http://cheshirenmr.info/Recommendations.htm#tantilloccs>.
#
# Scaling factors and performance (DOI: 10.1021/cr200106v):
# 1H: slope: -1.0958, intercept: 31.7532 (probe set RMSD: 0.1640)
# 13C: slope: -1.0533, intercept: 187.3123 (probe set RMSD: 2.4913)
basis "medium"
* library 6-31+G**
end
basis "large"
* library 6-311+G(2d,p)
end
driver
maxiter 50
end
set "ao basis" "medium"
dft
xc B3LYP
maxiter 100
grid fine
direct
end
task dft optimize
task dft frequencies
set "ao basis" "large"
dft
xc PBE0
end
cosmo
do_cosmo_smd true
solvent chcl3
end
task dft energy
property
shielding
end
task dft property
Can anyone help me on this?
Thanks in advance!
All the best,
Felipe
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Vet
Threads 7
Posts 1243
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| 10:16:43 AM PST - Wed, Nov 16th 2016 |
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Could you provide the following details to better help you:
1) How many processes are you using in your calculation
2) How much memory and how many cores are available on your system?
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Clicked A Few Times
Threads 3
Posts 10
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| 1:47:01 PM PST - Wed, Nov 16th 2016 |
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| I'm using four processes on a single computer with 12 GB RAM.
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Vet
Threads 7
Posts 1243
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| 2:21:14 PM PST - Wed, Nov 16th 2016 |
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| Could you post the complete output file on a public website?
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Clicked A Few Times
Threads 3
Posts 10
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| 2:18:24 AM PST - Thu, Nov 17th 2016 |
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Hi Edoapra,
Since you asked about memory, I tried to add
memory 1000 mb
to the input and it is running smoothly:
...
HESSIAN: the one electron contributions are done in 32.8s
HESSIAN: 2-el 1st deriv. term done in 853.3s
HESSIAN: 2-el 2nd deriv. term done in 3452.0s
stpr_wrt_fd_from_sq: overwrite of existing file:./grafted-2-bigger.hess
stpr_wrt_fd_dipole: overwrite of existing file./grafted-2-bigger.fd_ddipole
HESSIAN: the two electron contributions are done in 9059.3s
NWChem CPHF Module
------------------
scftype = RHF
nclosed = 68
nopen = 0
variables = 22644
# of vectors = 90
tolerance = 0.10D-03
level shift = 0.00D+00
max iterations = 50
max subspace = 900
Grid integrated density: 136.000034950831
Requested integration accuracy: 0.10E-13
SCF residual: 9.9248468389931952E-005
Iterative solution of linear equations
No. of variables 22644
No. of equations 90
Maximum subspace 900
Iterations 50
Convergence 1.0D-04
Start time 21952.0
iter nsub residual time
---- ------ -------- ---------
1 90 2.56D-01 29872.6
2 180 2.65D-01 37662.0
...
I will post here the complete output if it fails again.
In the meantime, thanks Edoapra!
All the best,
Felipe
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Clicked A Few Times
Threads 3
Posts 10
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| 3:41:23 PM PST - Tue, Nov 29th 2016 |
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Just to wrap it up: this was a memory issue.
By giving more memory it has run properly.
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