COSMO Intialize: goem cart get failed.

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Hello,
I'm trying to do some frequency calculations with solvation on a system that has been previously geometry optimized. After a successful geometry optimization I took output corrdinates and generated the following input file:

echo

start molecule

title “title”
charge 1

geometry units angstroms print xyz autosym
Fe       -0.32097       -0.03624       -1.05551
P 1.92365 0.33358 -0.77618
P -0.70074 -2.22047 -0.40927
P -1.21559 2.02845 -0.33250
N -0.90712 -0.26221 -2.63777
C -1.98164 1.32834 1.17165
C -2.50923 -2.32446 0.11867
H -2.71193 -1.30957 0.49829
C -1.25720 0.29805 1.81471
C 0.30603 -2.65793 1.03743
C 2.50660 1.21492 -2.32075
H 2.37254 0.43610 -3.09193
C 1.28572 1.11072 1.66444
C 1.56724 -1.75918 2.87866
H 1.92666 -0.90608 3.46441
C -2.67387 2.52218 -1.40534
H -3.12292 3.40783 -0.91710
B 0.23611 -0.05950 1.40151
C -1.84504 -0.30232 2.94522
H -1.30697 -1.10380 3.46284
C -3.08029 0.11527 3.43467
H -3.50728 -0.36045 4.32093
C 0.67738 -3.95423 1.41410
H 0.32760 -4.82221 0.85354
C -3.76874 1.15238 2.80117
H -4.73178 1.49267 3.18782
C 1.50914 -4.14784 2.51699
H 1.80996 -5.15857 2.80085
C 1.95505 -3.04789 3.24778
H 2.61080 -3.19519 4.10924
C -0.54519 -3.48320 -1.76735
H -1.27475 -3.08136 -2.49379
C 1.34929 1.83395 2.86332
H 0.61433 1.63917 3.65251
C 2.24075 1.38759 0.67025
C 3.09172 -1.14546 -0.62100
H 2.41562 -1.93953 -0.26074
C -0.43633 3.66149 0.23786
H 0.61568 3.39001 0.42364
C 3.23824 2.34882 0.86595
H 3.98951 2.55233 0.10189
C 2.32646 2.81154 3.05814
H 2.35424 3.37934 3.99143
C -2.23641 2.90296 -2.81526
H -3.10653 3.22908 -3.40357
H -1.79858 2.03806 -3.33499
H -1.50187 3.71387 -2.85482
C 3.26911 3.06846 2.06201
H 4.03407 3.83277 2.21520
C -3.72208 1.41975 -1.49083
H -4.51322 1.70938 -2.19787
H -4.20742 1.18339 -0.53685
H -3.27502 0.48510 -1.86127
C 3.97487 1.64771 -2.30549
H 4.38254 1.63899 -3.32665
H 4.63228 1.02016 -1.69097
H 4.07596 2.67914 -1.94166
C 0.82525 -3.41648 -2.41510
H 0.88077 -4.09511 -3.27886
H 1.62050 -3.71953 -1.71625
H 1.05159 -2.40127 -2.76935
C -3.21865 1.75582 1.67346
H -3.76284 2.57037 1.18673
C 3.69618 -1.61452 -1.93962
H 4.11802 -2.62195 -1.80948
H 4.52087 -0.97367 -2.27742
H 2.97404 -1.67840 -2.76296
C 1.62040 2.39566 -2.67630
H 1.98863 2.88899 -3.58807
H 1.64294 3.14790 -1.87253
H 0.57542 2.10477 -2.84969
C -3.43770 -2.54645 -1.06561
H -4.48245 -2.39700 -0.75634
H -3.37029 -3.56121 -1.48279
H -3.24228 -1.83558 -1.88166
C 4.16701 -0.95077 0.43881
H 4.75405 -1.87544 0.54289
H 3.75140 -0.71346 1.42670
H 4.87214 -0.14718 0.17689
C -2.76877 -3.29281 1.26184
H -3.82128 -3.22259 1.57461
H -2.15187 -3.06789 2.14188
H -2.58267 -4.34178 0.98954
C -0.46347 4.77908 -0.79422
H 0.06824 5.65202 -0.38867
H -1.48651 5.11508 -1.01898
H 0.02655 4.52348 -1.74134
C -0.94671 -4.92142 -1.46118
H -1.12849 -5.45977 -2.40310
H -1.85911 -5.01143 -0.85907
H -0.14833 -5.47111 -0.94590
C -1.03430 4.15087 1.54908
H -0.50430 5.05870 1.87331
H -0.95282 3.41622 2.35984
H -2.09718 4.41968 1.44451
C 0.73850 -1.52976 1.76937
N -1.55581 -0.64834 -3.66794
H -1.10008 -0.68311 -4.58330
H -2.56759 -0.81486 -3.65112
end

basis
 iron library def2-TZVP
carbon library def2-SVP
nitrogen library def2-SVP
boron library def2-SVP
phosphorus library def2-SVP
hydrogen library def2-SVP
end

dft
 iterations 100
xc m06-l
mult 2
end

cosmo
do_cosmo_smd true
solvent ether
end

task dft freq



The calculation crashes at the cosmo initialization phase with the following error message.


...... end of -cosmo- initialization ......


geom_cart_get: geometry handle invalid                      0
geom_cart_get: open geometies: 1
1 geom_cart_get: "geometry" -> "geometry"
geom_cart_get: geometries in last accessed data base: 2
geometry
reference
------------------------------------------------------------------------
cosmo_initialize: geom_cart_get failed. 911
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
130: task dft freq
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error related to the specified geometry
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation



I have not come across this error message before and cannot seemed to find much information online. Any help would be much appreciated.

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Single Point Calculation Gives Same Error
Just to add to this, a single-point calculation gives the same error, i.e same input as above except "task dft energy"

Forum Vet
Threads 12
Posts 1675
Patch needed
Please apply the patch Cosmo_meminit.patch listed on NWChem 6.6 patch page

http://www.nwchem-sw.org/index.php/Download#Patches_for_the_27746_revision_of_NWChem_6.6

Instructions

cd $NWCHEM_TOP
wget http://www.nwchem-sw.org/download.php?f=Cosmo_meminit.patch.gz -O Cosmo_meminit.patch.gz
gzip -d Cosmo_meminit.patch.gz
patch -p0 < Cosmo_meminit.patch

recompile ...


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