Install Issues on Windows 10


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Clicked A Few Times
9:36:08 AM PST - Mon, Feb 26th 2018
I am using the MINGW suite, MSYS as per instructions. All installed OK, including Python.
Extracted all files in build 6.8
I did the "exports" and then on to:
% cd $NWCHEM_TOP/src



% make nwchem_config



% make FC=gfortran DEPEND_CC=gcc

The error occurs because there is no file named nwchem_config.
Its not in src or anywhere in the install set.

Any advice appreciated. This is my first time to install NWCHEM and not too familiar with unix.

Forum Vet
10:44:01 AM PST - Mon, Feb 26th 2018
Please report the complete output you got from the second command (make nwchem_config)

Forum Vet
10:44:56 AM PST - Mon, Feb 26th 2018
Please report
1) the complete output you got from the second command (make nwchem_config)
2) output of the commands
ls -lrt $NWCHEM_TOP/src/config
ls -lrt $NWCHEM_TOP/src/

Clicked A Few Times
8:21:15 AM PST - Tue, Feb 27th 2018
the make command results in 'No rule to make nwchem_config'. Stop.
the ls command lists the file contents. At the end there is a nwconfig.h along with NWCHEM_CONFIG.
Attempting to make the latter results in a 'no rule' error.

Clicked A Few Times
8:36:13 AM PST - Tue, Feb 27th 2018
UPDATE on Install
Fixed one issue- make not started in c:\nwchem-6.8\src. I changed to this directory and ran:
'make NWCHEM_CONFIG'. First time it said to set NWCHEM_MODULES to all. I did. Ran again. One line said 'cat:c:nwchem-6.8/src/tools/build/config.h: No such file or directory
This is accurate as there is no directory 'build' under tools.  ?
No other obvious errors but I cant tell if the program was created. There seems to be no executable.

Forum Vet
11:57:38 AM PST - Tue, Feb 27th 2018
My suggestion is to either make more complete and detailed but report or have a look at the updated documentation on Windows 10 installation at
https://github.com/nwchemgit/nwchem/wiki/Compiling-NWChem#how-to-windows-platforms
Please have a look at the suggested list of env. variables.

Clicked A Few Times
5:27:40 PM PST - Tue, Feb 27th 2018
OK. I started over completely. Not using MINGW but installed the WSL for windows, used Unbutu distribution. All updates, upgrades and package install seemed to go ok.
I followed the instructions under ' NWChem 6.6 on Ubuntu 14.04 (Trusty Tahr) ', Did all the exports and can see the NWCHEM_TOP reflects to C:\nwchem-6.8, my directory.
Running just export verifies this as does changing back and forth from root to $NWCHEM_TOP
In spite of this, attempting to make fails.
Used: "sudo make nwchem_config NWCHEM_MODULES="all python"
It indicates NWCHEM_TOP is not defined [congfig.h line 33].
I also tried to make 64_to_32.Same error lookin go NWCHEM_TOP

Any ideas? Is there anything specific to WSL?

Forum Vet
10:44:06 PM PST - Tue, Feb 27th 2018
You might to install the NWChem package that ships from Ubuntu
Try the following

sudo apt-cache search nwchem
sudo apt install nwchem
dpkg-query -l nwchem
dpkg-query -L nwchem

Clicked A Few Times
9:07:37 AM PST - Wed, Feb 28th 2018
OK so far. Steps 1 and were fine. Step 3 (lower case) produced errors. Step 4 (Upper case) showed a long directory listing.
Here is output from step 3:
Desired=Unknown/Install/Remove/Purge/Hold
| Status=Not/Inst/Conf-files/Unpacked/halF-conf/Half-inst/trig-aWait/Trig-pend
|/ Err?=(none)/Reinst-required (Status,Err: uppercase=bad)
||/ Name Version Architecture Description
+++-==============-============-============-================================================= ii nwchem 6.6+r27746-2 amd64 High-performance computational chemistry software

Forum Vet
10:44:27 AM PST - Wed, Feb 28th 2018
Quote:Hockswender Feb 28th 8:07 am
OK so far. Steps 1 and were fine. Step 3 (lower case) produced errors. Step 4 (Upper case) showed a long directory listing.
Here is output from step 3:
Desired=Unknown/Install/Remove/Purge/Hold
| Status=Not/Inst/Conf-files/Unpacked/halF-conf/Half-inst/trig-aWait/Trig-pend
|/ Err?=(none)/Reinst-required (Status,Err: uppercase=bad)
||/ Name Version Architecture Description
+++-==============-============-============-================================================= ii nwchem 6.6+r27746-2 amd64 High-performance computational chemistry software


This is not an error. It is the expected behavior

Please analyze the first line of the output of the command at step 4 (dpkg-query -L nwchem) and you will see where NWChem has been installed, most likely in /usr/bin

Clicked A Few Times
2:35:56 PM PST - Wed, Feb 28th 2018
The install did not seem to go properly.
line 1 ./
line 2 /usr
line 3 /usr/share
line 4 /usr/share/doc/
 and so forth.
Nothing to make or instructions to do so.
Note that on Windows, usr/bin is many layers deep into c:\Users\Tim\AppData\LocalPackages...

Is it possible to direct the Nwchem install to go into c:\nwchem-6.8 ?

Clicked A Few Times
4:17:02 PM PST - Wed, Feb 28th 2018
Is the NWCHEM package you had me download already compiled?
If so, how can I run the examples?

Clicked A Few Times
4:32:28 PM PST - Wed, Feb 28th 2018
UPDATE on Install etc.
HI, I assumed a yes answer to above. I moved the example files to c:\nwchem-6.8 and ran:
nwchem /mnt/c/nwchem-6.8/h2o_core.nw
Run aborted with error 911, said 'could not open a file in permanent directory:' and
'could not open a file in scratch directory:"
then MPI died
note that my bash shell prompt is "$"

Forum Vet
6:03:14 PM PST - Wed, Feb 28th 2018
What is you current working directory? In other words, what is the output of the command

pwd


Can you create a file in this directory? You can test it by using the command

touch test.file

Clicked A Few Times
7:30:55 AM PST - Thu, Mar 1st 2018
UPDATE on Install
pwd = /usr this is the usr under the Ubuntu folder way under c:\User\Tim\AppData etc.
permission denied on touch

I am the only user and thought I was admin or root for all

I ran with "sudo nwchem /mnt/c/nwchem-6.8/h2o_core.nw"
and it executed perfectly.

The results seem to be buried under this directory as well.
Can I direct the output to go to a specific directory?
e.g. c:\mwchem_out

Clicked A Few Times
8:39:33 AM PST - Thu, Mar 1st 2018
UPDATE on Install etc.
It seems that the out files will go into whatever directory from which I start nwchem.
Are there any negatives to this where a restart or further processing will be problematic?

Finally ( i hope), what tools can be used to visualize the output?
I am interested in both the structure and the spectra, particularly proton NMR amd IR.

Thanks much for your patince in this.
Tim


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