Excited state geometry optimization

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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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