From NWChem
Viewed 1362 times, With a total of 2 Posts
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Forum Regular
Threads 43
Posts 209
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| 7:43:12 AM PDT - Sat, May 2nd 2015 |
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Dear all
When compiled with python, is the following combination of env. variables required on MAC OS 10.10.3
export USE_PYTHON64=Y
export PYTHONLIBTYPE=so
export PYTHONCOMFIGDIR=config-x86_64-macx-gnu ?
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Edited On 6:03:08 AM PDT - Thu, May 28th 2015 by Xiongyan21
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Forum Regular
Threads 43
Posts 209
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| 8:06:01 PM PDT - Sat, May 2nd 2015 |
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While the simultaneous compilation of NWchem6.5 and Python 3.4 seems to work on MAC 10.10.3, the following mistake appears after a rttddft calculation although there are required extracting, FFT, and ploting commands in the input .
input_parse: unknown directive nw_rtparse.py 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
140: nw_rtparse.py -xdipole -px -tkick_x h2o_abs.nwo > x.dat
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
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Edited On 12:54:30 AM PDT - Sun, May 10th 2015 by Xiongyan21
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Forum Regular
Threads 43
Posts 209
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| 12:53:52 AM PDT - Sun, May 10th 2015 |
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Although " export NWCHEM_MODULES=all python" , etc are added, the following error appears when Python
commands are carried out
0:python_input is not in this build of NWChem:Received an Error in Communication
application called MPI_Abort(comm=0x84000004, -1) - process 0 .
The Python version is 3.4, and its directory is /usr/bin/PYTHON.
What is the problem here?
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Edited On 12:55:16 AM PDT - Sun, May 10th 2015 by Xiongyan21
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