String error always at the nbead 13: 'movecs converged: error reading file'

From NWChem

Viewed 2045 times, With a total of 8 Posts
Jump to: navigation, search

Clicked A Few Times
Threads 8
Posts 20
Hello

I am resubmitting this error (the third time) since I have tried all the various options.

the error is simple I start string calculations (either two structures or three) in two step method: first keeping the end points frozen for 10 beads and then relaxing them for the next 20 beads.
The first part with ten beads went fine with no issues ....it gave me error when it wanted to start with the relaxed string options:

------------------------------------------------------------------------
movecs_converged: error reading file 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
101: task dft string ignore
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured while trying to read or write to disk space
------------------------------------------------------------------------

This error is persistent: if I start a fresh job, or restart it .....and recently with first step having nbeads 20

The most interesting part is that it always gives this error when running bead 13

as the error suggests it night be an issue with the disk space
But I have asked the IT help people in my institute about the disk space issue and they say there is no issue of space limit in my scratch
and they also tried to run the same job with different set ups and got the same error


please suggest if it is a bug or if I am doing something wrong in the input architecture ?
please this is really important

Pansy

Forum Vet
Threads 12
Posts 1676
Please post your input file

Clicked A Few Times
Threads 8
Posts 20
Quote:Edoapra Apr 29th 9:34 am
Please post your input file

Here is the file :


start Nb_SiOH3_H2O2_c3_eta2_String_rtspM06-L

  1. the TS is new optimized geo

geometry nocenter noautosym noautoz
O -0.916447 -2.760099 0.544063
Nb -1.160284 -0.857534 0.221330
O 1.630980 -2.207737 -0.865190
O 1.246046 -1.198918 0.100142
O -1.186149 -0.458332 -1.468293
O -0.241485 0.688934 1.066373
Si 0.357693 1.971424 0.221091
O 1.843766 1.363689 -0.311606
O -2.987124 -0.607353 0.800961
O -0.608633 2.466754 -1.033738
O 0.692886 3.311458 1.130535
H -0.312455 -3.266915 -0.009656
H -3.336401 -0.864566 1.658805
H -0.980063 1.728217 -1.536964
H 2.312041 1.912336 -0.945458
H -0.016038 3.958684 1.155062
H 1.657312 -0.367201 -0.248773
H 2.332862 -2.660945 -0.373070
end

geometry midgeom nocenter noautosym noautoz
O      0.53584494    -2.96577910    -0.11879705
Nb -0.35588496 -1.22384764 -0.03562263
O 1.96354751 -0.65994797 0.12545166
O 1.38771694 -0.76827208 1.48818331
O -0.63921350 -0.76142412 -1.68196682
O -0.18452438 0.76148251 0.74623935
Si 0.05236212 2.21294515 -0.10040485
O 1.69039399 2.42560858 -0.23476070
O -2.10797586 -1.65635529 0.63361773
O -0.83401765 2.14148329 -1.49501916
O -0.45926271 3.53180333 0.74917591
H 0.53291309 -3.46574880 -0.94145134
H -2.30408378 -2.11997472 1.45334109
H -0.87183615 1.26517677 -1.90274462
H 2.19215307 1.61064375 -0.32621483
H -1.35288071 3.80694194 0.53156955
H 0.71540018 0.25845012 1.36060996
H 2.39607837 -1.52836783 0.06051017
end

geometry endgeom nocenter noautosym noautoz
O    -0.555569    -2.770070     0.730264
Nb 0.099678 -0.972240 0.350975
O     1.773427    -2.132228    -0.804871
O 2.118001 -1.099336 0.168856
O -0.655862 -0.379572 -1.099119
O 1.015190 1.197878 0.632348
Si 0.046543 2.540444 0.145252
O     0.908597     3.931428     0.375252
O -0.865399 -0.188171 1.898826
O -0.230574 2.449253 -1.482867
O -1.239115 2.440997 1.152603
H -1.220467 -3.237847 0.218086
H -1.474635 -0.761743 2.373585
H -0.574868 1.584125 -1.749226
H 1.086754 4.406407 -0.440275
H -1.291438 1.573886 1.597091
H 1.885484 1.182316 0.215812
H 1.931949 -2.952683 -0.307230
end

basis
O library aug-cc-pvdz
H library aug-cc-pvdz
Si library aug-cc-pvdz
Nb library LANL2DZ_ECP
end

ecp
Nb library LANL2DZ_ECP
end

driver
maxiter 200
end

dft
XC M06-L
grid xfine nodisk
maxiter 200
end

string
 nhist 10
nbeads 10
maxiter 50
stepsize 0.10
print_shift 1
HASMIDDLE

 # don't allow the end points of the path to move
freeze1 .true.
freezeN .true.
end
task dft string ignore

string
 nbeads 20
maxiter 100

 # allow the end points of the path to move
freeze1 .false.
freezeN .false.
end
task dft string ignore


Thanks for the response
Pansy
Edited On 11:49:09 AM PDT - Wed, Apr 29th 2015 by Pdpatel

Forum Vet
Threads 12
Posts 1676
Pansy
Could you please have a look at your output file and see if you find the string
"linear dependencies"

Thanks

Clicked A Few Times
Threads 8
Posts 20
Quote:Edoapra Apr 29th 6:11 pm
Pansy
Could you please have a look at your output file and see if you find the string
"linear dependencies"

Thanks


Hi Edoapra

Yes I do, and I had this issue earlier (" Either an incorrect movecs file was specified, or linear dependence has changed,
 or the basis name was changed") when the TS geo was from user specified guess.
however the current TS in this case is from a previous String calculation (between the end points only to search for a TS)
this particular job case is an attempt to generate a MEP for the reaction

Pansy

Clicked A Few Times
Threads 8
Posts 20
Quote:Edoapra Apr 29th 6:11 pm
Pansy
Could you please have a look at your output file and see if you find the string
"linear dependencies"

Thanks


Hi Edoapra

Yes I do, and I had this issue earlier (" Either an incorrect movecs file was specified, or linear dependence has changed,
 or the basis name was changed") when the TS geo was from user specified guess.
however the current TS in this case is from a previous String calculation (between the end points only to search for a TS)
this particular job case is an attempt to generate a MEP for the reaction

Pansy

Forum Vet
Threads 12
Posts 1676
I am at a loss trying to analyze this problem without the full output file.
Could you please upload the output file?
Edited On 11:29:15 AM PDT - Thu, Apr 30th 2015 by Edoapra

Clicked A Few Times
Threads 8
Posts 20
Quote:Edoapra Apr 30th 11:28 am
I am at a loss trying to analyze this problem without the full output file.
Could you please upload the output file?



Hello Edoapara

Could you please send me your e-mail address so that I can send you the file(s) ?

actually multiple files...so that the issue becomes clearer

Thanks a lot

Clicked A Few Times
Threads 8
Posts 20
Hello Edoapra

I am trying to upload files but keep getting error
Is there any other way I can send you these files ?

Pansy

Quote:Edoapra Apr 30th 11:28 am
I am at a loss trying to analyze this problem without the full output file.
Could you please upload the output file?


Forum >> NWChem's corner >> General Topics



Who's here now Members 0 Guests 1 Bots/Crawler 0


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC