Attempting to run this file:
start wcits_augccpvdz_qmd
echo
print low
geometry noautosym noautoz
load R1.xyz
end
basis
* library aug-cc-PVDZ
end
dft
xc M06-2X
end
qmd
nstep_nucl 500
dt_nucl 10.0
targ_temp 298.0
com_step 10
thermostat none
print_xyz 5
end
task dft qmd
But receive the following error:
NWChem Input Module
-------------------
------------------------------------------------------------------------
geom_read_file_xyz: cannot open file: R1.xyz: 0
------------------------------------------------------------------------
input error at line 5: at end of line looking for character string
load R1.xyz
------------------------------------------------------------------------
current input line :
5: load R1.xyz
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
No section for this category
0:0:geom_read_file_xyz: cannot open file: R1.xyz::: -1
(rank:0 hostname:r05r08n04 pid:113266):ARMCI DASSERT fail. ../../ga-5.6.5/armci/src/common/armci.c:ARMCI_Error():208 cond:0
This is the R1.xyz file:
O -1.3047367429773122 0.009089446574739575 -0.5289292349730885
O -0.7770787972320209 -0.9615741276788281 0.3464768396257761
C 0.49658107963611975 -1.090265457932781 0.311933644190542
H 0.8305056516171666 -1.8092862779504009 1.065061937015589
C 1.380625768729094 -0.31787267331840097 -0.455961166104786
H 2.426324957070375 -0.6086671035848019 -0.393862083010093
H 0.9988477378967555 -0.031815831105051984 -1.4407656901417443
H 1.0241478613528698 0.837463213023073 0.0747449743876046
O 0.10627474767979156 1.8072067017561981 0.2453287615510732
H -0.049202943033594064 2.1253851803711563 1.142081859348068
H -0.6889906049409167 1.099178113282198 -0.08006540798564055
I am lost as to what is wrong with the files.
Thanks!
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