Excited state geometry optimization
Just Got Here
2:34:30 AM PDT - Wed, Mar 27th 2013
Hi,
I am trying to perform excited state geometry optimization with nwchem (version 6.1.1) installed with openmpi.

The input file contains following relevant information needed for excited state geometry optimization:

DRIVER
 MAXITER 100
END

TDDFT 
 CIS

 NROOTS 10

 NOTRIPLET

 TARGET 1

 MAXITER 100
END

TASK TDDFT OPTIMIZE




The calculation just runs for 20 or 21 cycles and then it crashes in all cases that I have tested.


@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -552.43332312 0.0D+00 0.02845 0.01017 0.00000 0.00000 2598.2
@ 1 -552.43862969 -5.3D-03 0.00516 0.00192 0.03103 0.06830 5389.0
@ 2 -552.43935080 -7.2D-04 0.00284 0.00082 0.01385 0.03066 8209.8
@ 3 -552.43943372 -8.3D-05 0.00069 0.00025 0.00585 0.01046 11053.7
@ 4 -552.43953833 -1.0D-04 0.00167 0.00062 0.00652 0.02271 13877.5
@ 5 -552.44122961 -1.7D-03 0.02003 0.00587 0.01776 0.05390 16736.1
@ 6 -552.45355507 -1.2D-02 0.02914 0.00817 0.04347 0.12252 19673.7
@ 7 -552.45718303 -3.6D-03 0.04410 0.01021 0.03045 0.08610 22866.6
@ 8 -552.46760286 -1.0D-02 0.05038 0.01335 0.10835 0.24996 25893.7
@ 9 -552.48844641 -2.1D-02 0.03414 0.00795 0.14180 0.40378 28744.6
@ 10 -552.49343307 -5.0D-03 0.01219 0.00485 0.05750 0.18576 31690.1
@ 11 -552.49460625 -1.2D-03 0.01432 0.00412 0.02637 0.05591 34668.0
@ 12 -552.49618028 -1.6D-03 0.00759 0.00301 0.03932 0.09560 37524.8
@ 13 -552.49921346 -3.0D-03 0.01312 0.00383 0.07965 0.21213 40315.6
@ 14 -552.50058086 -1.4D-03 0.00508 0.00193 0.02324 0.05761 43242.7
@ 15 -552.50096971 -3.9D-04 0.00504 0.00165 0.01510 0.04580 46053.3
@ 16 -552.50138047 -4.1D-04 0.00420 0.00187 0.03904 0.12804 48879.6
@ 17 -552.50157356 -1.9D-04 0.00435 0.00146 0.00836 0.01573 51616.9
@ 18 -552.50173539 -1.6D-04 0.00379 0.00136 0.01479 0.04603 54313.5
@ 19 -552.50182975 -9.4D-05 0.00399 0.00144 0.04681 0.16073 57017.4
@ 20 -552.50205202 -2.2D-04 0.00379 0.00130 0.02706 0.09487 59708.3
@ 21 -552.50224075 -1.9D-04 0.00319 0.00133 0.01162 0.03380 62419.4



My question would be how can one increase the number of geometry optimization steps for excited state geometry optimization (Using Maxiter in Driver/stepper modules has no effect)?

Any help in this regard will be greatly appreciated.

Best regards,

Manohar

Forum Vet
11:54:33 AM PDT - Wed, Mar 27th 2013
What do you mean by crashes. Can you provide the error messages you are seeing?

Just Got Here
1:09:34 AM PDT - Thu, Mar 28th 2013
Hi Bert,
thanks for the reply, here are the last 20 lines of the nwchem output for one of the runs:

    Occ. 20  a   ---  Virt. 23  a    0.19688 X

    Occ. 20  a   ---  Virt. 24  a   -0.17114 X

    Occ. 20  a   ---  Virt. 25  a    0.09029 X

    Occ. 21  a   ---  Virt. 23  a    0.11172 X

    Occ. 21  a   ---  Virt. 24  a    0.05270 X

    Occ. 21  a   ---  Virt. 25  a   -0.21359 X

    Occ. 21  a   ---  Virt. 26  a    0.08421 X

    Occ. 22  a   ---  Virt. 25  a    0.27343 X

    Occ. 22  a   ---  Virt. 26  a    0.13188 X

    Occ. 22  a   ---  Virt. 27  a    0.52734 X



             Target root =      1

         Target symmetry = none

     Ground state energy =   -552.593998972508

       Excitation energy =      0.120981549476

    Excited state energy =   -552.473017423032



step    20 energy        -552.47301742
0:0:util_file_copy:: 0
(rank:0 hostname:pc59351 pid:31917):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0


Following is the message received as "stderr":

pc59351:.../nwchem> util_file_copy: unable to open ./thiophene.movecs
Last System Error Message from Task 0:: Too many open files

Sorry! You were supposed to get help about:
   mpi-abort
But I couldn't open the help file:
   /usr/share/openmpi/help-mpi-api.txt: Too many open files.  Sorry!


mpirun has exited due to process rank 0 with PID 31917 on
node pc59351 exiting without calling "finalize". This may
have caused other processes in the application to be
terminated by signals sent by mpirun (as reported here).



The error above only occurs mainly at step 20 and sometimes at step 21 and not before.

Best regards,
Manohar


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