From NWChem
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Clicked A Few Times
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Posts 37
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| 1:24:34 PM PDT - Thu, Aug 28th 2014 |
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Hi,
I am back with a new thread!
I am working on a QM/MM calculation between a methane and a hydrogen atom surrunded by an MM region.
This will allow me to study a colinear reaction beween CH4 and H where H is coming from far away ad is getting closer collinearly to C-H bond.
I just started using the QM/MM module of NWCHEM and following the QMM/MM appendix for my calculation.
NWCHEM dont recognize the H-H interaction and I only need to implement the vdW parameters for the QM region.
However, when I am running my input file, NWCHEM do not compute the QM part and I have only the results from the MM part in my output file.
What is the problem? What I am doing wrong?
Here is my input file :
prepare
source class.pdb
new_top new_seq
new_rst
modify atom 2:1C2 quantum
modify atom 2:1H0 quantum
modify atom 2:3H0 quantum
modify atom 2:8H4 quantum
modify atom 2:8H5 quantum
modify atom 2:H31 quantum
#modify segment 2 quantum
write path1.rst
write path1.pdb
end
task prepare
memory total 30720 mb
basis
H library cc-pvtz
C library cc-pvtz
end
SCF
doublet
END
TCE
scf
tilesize 5
ccsd(t)
END
md
system path1
end
qmmm
bqzone 13.0
end
task qmmm tce energy
In advance, Thank you a lot !
Guillaume
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Clicked A Few Times
Threads 11
Posts 37
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| 1:26:36 PM PDT - Thu, Aug 28th 2014 |
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and the corresponding output file :
SINGLE POINT PROPERTIES 08/28/14 00:40:53
Number solute-solute interactions SR 9.220000000E+03
Number of solute SHAKE iterations 0.000000000E+00
Volume 1.552701866E+01 nm**3
Mass density 5.157703615E+01 kg/m**3
Pressure 0.000000000E+00 Pa
Pressure scaling 0.000000000E+00
Temperature 0.000000000E+00 K
Temperature solute 0.000000000E+00 K
Temperature scaling solute 0.000000000E+00
Energy electrostatic -8.364355673E-01 kJ/mol
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Solute bonds
i j atom_i atom_j c b_0 C b U
1 2 10:R10 2C0 10:R10 1H8 cnstr 0.10900 0.28451E+06 0.10386
1 3 10:R10 2C0 10:R10 3H8 cnstr 0.10900 0.28451E+06 0.10386
1 4 10:R10 2C0 10:R10 H02 cnstr 0.10900 0.28451E+06 0.10380
1 5 10:R10 2C0 10:R10 H03 cnstr 0.10900 0.28451E+06 0.10386
6 7 11:R11 2C1 11:R11 2H2 cnstr 0.10900 0.28451E+06 0.10380
6 8 11:R11 2C1 11:R11 3H4 cnstr 0.10900 0.28451E+06 0.10386
6 9 11:R11 2C1 11:R11 H04 cnstr 0.10900 0.28451E+06 0.10386
6 10 11:R11 2C1 11:R11 H05 cnstr 0.10900 0.28451E+06 0.10392
11 12 12:R12 2C2 12:R12 3H9 cnstr 0.10900 0.28451E+06 0.10386
11 13 12:R12 2C2 12:R12 H06 cnstr 0.10900 0.28451E+06 0.10386
11 14 12:R12 2C2 12:R12 H07 cnstr 0.10900 0.28451E+06 0.10386
11 15 12:R12 2C2 12:R12 H08 cnstr 0.10900 0.28451E+06 0.10386
16 17 13:R13 2C3 13:R13 1H9 cnstr 0.10900 0.28451E+06 0.10386
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NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 1654 1654 6.55e+07 5.28e+05 8.17e+05 12 0 1.03e+06
number of processes/call 1.00e+00 1.00e+00 1.00e+00 1.00e+00 0.00e+00
bytes total: 1.72e+11 4.62e+09 1.90e+09 4.80e+02 0.00e+00 8.21e+06
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 4206109208 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 52 116
current total bytes 0 0
maximum total bytes 8357726840 15120042000
maximum total K-bytes 8357727 15120042
maximum total M-bytes 8358 15121
CITATION
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