NWChem installation from conda-forge

[Dhane]

Hello everyone,

I am a new user of NWChem. I installed the NWChem through conda-forge route in a virtual environment. I am interested in doing the excited state calculations specially the vertical excitation/emission calculations. I tried the given example in the manual with do_cosmo_vem 1 and do_cosmo_ven 2. For the input file,

echo title 'VEM/TDDFT-B3LYP/6-311+G(d) vertical excitation energy + SMSSP for formaldehyde in methanol' start geometry nocenter O 0.0000000000 0.0000000000 0.6743110000 C 0.0000000000 0.0000000000 -0.5278530000 H 0.0000000000 0.9370330000 -1.1136860000 H 0.0000000000 -0.9370330000 -1.1136860000 symmetry c1 end basis * library 6-311+G* end dft XC b3lyp end cosmo do_cosmo_smd true do_cosmo_vem 2 solvent methanol polgs_cosmo_vem 2.429 poles_cosmo_vem 3.208 end tddft nroots 10 target 1 singlet notriplet algorithm 1 civecs grad root 1 solve_thresh 1d-05 end

end task tddft gradient

I got this error,

util_print_push: too deep 6

error in the input file

task tddft gradient

I also tried some other molecules (with 20-37 atoms) and I got similar errors or the run crashes when it starts the TDDFT or the TDDFT gradient section (by looking at the output). I increased the memory as well but it crashes around the same step. In the output it doesn't give other error message other than the MPI_ABORT error with communication errors. Could this be due to the MPI process doesn't work properly in the installed NWChem?

I installed this NWChem through conda-forge. 

I could not find any information on how to fix this issue and I would be grateful if there a way to fix this or any direction to find the issue.

Thank you very much in advance,

Best,

Dhaneeka

[Edoardo Aprà]

As a temporary workaround,

please replace

task tddft gradient

with

task tddft gradient numerical

[Ravithree Senanayake]

Dear Dr. Edoardo Aprà,

Thank you very much for your response and the suggestion to fix the problem. I appreciate it very much.  

When I use the 

do_cosmo_vem 2 

task tddft gradient 

it gave me vertical excitation and vertical emission block and values corresponding to that in one of the jobs I ran. 

But now when I used 

do_cosmo_vem 2

task tddft gradient numerical  

it normally terminated the above job rather than crashing. However, I cannot see the vertical excitation and emission as before. 

I cannot understand how to get the emission energy from the output. I want to calculate the 

emission values for a set of molecules and that is why I wanted to try the do_cosmo_vem 2 with the excited state calculations.

I ran few other molecules with 

do_cosmo_vem 2

task tddft gradient numerical 

But they crashed again with the error

[[33444, 0],0] ORTE_ERROR_LOG: Out if resource in file util/show_help.c at line 501

[[33444, 0],0] ORTE_ERROR_LOG: Data unpack would read past and of buffer in file util/show_help.c at line 51

"0:cannot locate region: V_GS [1:628 ]:Received an Error in Communication

I could not find a way to fix them.

I also ran them with 

do_cosmo_vem 2

task tddft gradient

But they crash again around the gradient calculation step with

util_print_push: too deep 6

error in the input file

task tddft gradient

What I am interested in is the vertical excitation energy and vertical emission energy. 

I also went through nwchem/src/nwdft/lt_tddft_grad/tddft_gradient.F

It says the code does DFT energy calculation if emission is requested (from what I found from the manual do_cosmo_vem 2).

But it did not work.

Can you help me to understand how to read the emission value from requesting

task tddft gradient numerical 

OR

How to get rid of the util_print_push: too deep 6

error from the

task tddft gradient.

I got a little confused with the calculation procedure.

I would be grateful if you can help me with fixing the error. 

Thank you very much in advance,

Best

Dhaneeka

 

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[Edoardo Aprà]

Please post the complete input file that resulted in the error

0:cannot locate region: V_GS [1:628 ]:

[Ravithree Senanayake]

Dear Dr. Edoardo Aprà,

Thank you very much for your response. This was one of the input files I tried where I got the above error message. 

My objective is to get the emission energy or the vertical emission of this molecule.

1. I would like to know if this input is correct for that purpose?

2. If so which energy value corresponds to the emission energy from the output when you use numerical gradients? 

************************

start VEM2

memory total 10000 mb

title "Benzanthrone 2 in 6-31g* basis set"

geometry units angstroms

C 5.57092200 -1.03649200 -0.25994500 

C 4.91130300 0.17210300 -0.23224400 

C 3.52472200 0.22508200 -0.08950400 

C 2.76982700 -0.95383500 0.02853200 

C 3.46232300 -2.17106400 -0.00158500 

C 4.83371400 -2.21250600 -0.14289900 

C 2.88436300 1.55368300 -0.06601000 

C 1.31692400 -0.88566700 0.17566400 

C 0.67502600 0.37948100 0.20572600 

C 1.41655300 1.58103700 0.09505300 

C 0.78257800 2.80409800 0.13601500 

H 1.39505600 3.69376700 0.04837600 

C -0.60084400 2.88562500 0.29609700 

C -1.34412900 1.73587800 0.39996400 

C -0.73866900 0.46723100 0.34617400 

H 6.64812800 -1.07371400 -0.37041600 

H 5.44146900 1.11282300 -0.31888400 

H 2.92401800 -3.10543100 0.08769500 

H 5.33789600 -3.17228500 -0.16198100 

H -1.08526200 3.85369700 0.34547500 

H -2.41645500 1.79131600 0.54170400 

C -1.51979500 -0.72678000 0.43466300 

C 0.52367900 -2.01042200 0.29280100 

C -0.86239600 -1.93946400 0.42420600

H 0.97520200 -2.99419600 0.27799400 

H -1.44677100 -2.84712400 0.51489800 

O 3.53374800 2.58019300 -0.17462700 

N -2.88612200 -0.67513700 0.60968900 

C -3.70534400 -0.38471600 -0.33322700 

N -5.02146900 -0.21304700 -0.02398400 

C -3.30493700 -0.21158200 -1.77035200 

H -3.60472700 0.76748800 -2.14975400 

H -2.22555000 -0.30371200 -1.86462500 

H -3.77147400 -0.97250000 -2.39996500 

C -5.43819100 -0.45580300 1.33690100 

H -5.53457300 -1.52743100 1.55133400 

H -4.70001800 -0.04713000 2.02367800 

H -6.40329600 0.02543200 1.50119000 

C -6.05895800 -0.27757800 -1.02207700 

H -5.72792400 0.15420000 -1.96358800 

H -6.39403900 -1.30683800 -1.21141800 

H -6.92054700 0.29752500 -0.67834600

end

basis

    H library 6-31g*

    O library 6-31g*

    C library 6-31g*

    N library 6-31g*

end

dft

xc b3lyp

mult 1

end

cosmo

do_cosmo_vem 2

solvent methanol

end

tddft

cis

nroots 5

target 1

targetsym a

notriplet 

thresh 1e-5

maxiter 150

civecs

grad

root 1

end

end

task tddft gradient numerical

******************

Thank you very much in advance,

Best,

Dhaneeka

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[niri....@gmail.com]

Dear Dhaneeka,

Thank you for reporting this problem. I was able to run this calculation to completion with a test fix. 

We will test this more tomorrow and address this issue.

Best,

-Niri

Niri Govind

PNNL

[Ravithree Senanayake]

Dear Dr. Niri Govind,

Thank you very much for your support on this issue. Much appreciated.

It is also possible to get the

do_cosmo_vem 2

with

task tddft gradient

as well or fix it only for

task tddft gradient numerical?

I was just curious.

Thank you very much in advance,

Best,

Dhaneeka

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[Ravithree Senanayake]

Dear Dr. Niri Govind,

I was wondering if you have a solution to the problem I had mentioned in my previous email. You mentioned the above input file ran with a test fix. Do you think it will be available in the NWChem soon?

Also, my current TDDFT optimizations take a long time to complete. I installed the NWChem through conda-forge and wondering if I compile the NWchem from source will it speed up the calculations. I would be grateful if you can provide me with any suggestions/advice.

Thank you very much in advance,

Best regards,

Dhaneeka

On Wed, Jul 24, 2024 at 2:10 AM niri....@gmail.com <niri....@gmail.com> wrote:

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