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| 1:44:08 PM PDT - Fri, Jun 24th 2011 |
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Hi, I am relatively new to NWCHEM and I'm having trouble getting any of my CDFT geometry optimizations to converge. I have had no problems with regular DFT optimizations, only CDFT.
I have a large molecule (128 atoms, 639 electrons). I optimized the geometry with regular DFT with BP86/LANL2DZ/3-21G, and used this output as the input to my CDFT job (below) also using BP86/LANL2DZ/3-21G. Nothing I have tried seems to work, I always get errors in my output. This job ran for around 9 days before failing. I also included the end of the output file below. If anyone has any suggestions, I would appreciate it.
Thanks,
Matt
Input:
Title "203"
Start 203
memory total 45056 mb
echo
charge -1
geometry noautosym units angstrom
.
.
.
.
.
end
basis "ao basis" spherical print
H library "3-21G"
O library "3-21G"
C library "3-21G"
N library "3-21G"
Ru library "LANL2DZ ECP"
END
ECP
Ru library "LANL2DZ ECP"
END
dft
iterations 10000
mult 2
XC slater 1.0 becke88 nonlocal 1.0 perdew86 1.0 vwn_1_rpa 1.0
mulliken
convergence nolevelshifting
cdft 1 59 charge -1
end
set dft:cdft_maxiter 10000
driver
maxiter 10000
TRUST 0.05
end
task dft optimize
End of output:
WARNING: error on integrated density = 0.21D-05
greater than required accuracy of 0.10D-05
CDFT multipliers:
1 -0.0176462392
iter = 9
d= 0,ls=0.0,diis 3 -4436.1372839970 1.72D-02 4.03D-04 3.14D-02645674.0
2.39D-04 3.49D-02
WARNING: error on integrated density = 0.21D-05
greater than required accuracy of 0.10D-05
CDFT multipliers:
1 -0.0165035332
iter = 10
d= 0,ls=0.0,diis 4 -4436.1512091993 -1.39D-02 1.09D-04 7.59D-03645757.9
9.84D-05 8.09D-03
WARNING: error on integrated density = 0.21D-05
greater than required accuracy of 0.10D-05
CDFT multipliers:
1 -0.0133805791
iter = 8
d= 0,ls=0.0,diis 5 -4436.1545721177 -3.36D-03 6.44D-05 1.18D-03645837.7
3.83D-05 1.11D-03
WARNING: error on integrated density = 0.21D-05
greater than required accuracy of 0.10D-05
CDFT multipliers:
1 -0.0151945292
iter = 6
d= 0,ls=0.0,diis 6 -4436.1551364744 -5.64D-04 2.75D-05 1.12D-04645917.8
1.37D-05 1.11D-04
datum_fread: failed to read data 36
------------------------------------------------------------------------
grid_acc_def: rtdb_put failed 911
------------------------------------------------------------------------
grid_acc_def: rtdb_put failed 911
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
------------------------------------------------------------------------
current input line :
169: task dft optimize
------------------------------------------------------------------------
grid_acc_def: rtdb_put failed 911
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
grid_acc_def: rtdb_put failed 911
------------------------------------------------------------------------
------------------------------------------------------------------------
grid_acc_def: rtdb_put failed 911
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
grid_acc_def: rtdb_put failed 911
------------------------------------------------------------------------
------------------------------------------------------------------------
grid_acc_def: rtdb_put failed 911
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
grid_acc_def: rtdb_put failed 911
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
grid_acc_def: rtdb_put failed 911
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
current input line :
grid_acc_def: rtdb_put failed 911
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
current input line :
grid_acc_def: rtdb_put failed 911
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
current input line :
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section:
grid_acc_def: rtdb_put failed 911
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation
0:0:grid_acc_def: rtdb_put failed:: 911
(rank:0 hostname:compute-0-0.local pid:25908):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
0:
------------------------------------------------------------------------
0:
------------------------------------------------------------------------
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section:
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section:
Last System Error Message from Task 0:: Stale NFS file handle
Last System Error Message from Task 1:: Numerical result out of range
Last System Error Message from Task 3:: Numerical result out of range
Last System Error Message from Task 4:: Numerical result out of range
Last System Error Message from Task 7:: Numerical result out of range
Last System Error Message from Task 8:: Numerical result out of range
Last System Error Message from Task 9:: Numerical result out of range
Last System Error Message from Task 10:: Numerical result out of range
Last System Error Message from Task 11:: Numerical result out of range
http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section:
4:4:grid_acc_def: rtdb_put failed:: 911
(rank:4 hostname:compute-0-0.local pid:25912):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
For further details see manual section:
9:9:grid_acc_def: rtdb_put failed:: 911
(rank:9 hostname:compute-0-0.local pid:25917):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section:
10:10:grid_acc_def: rtdb_put failed:: 911
(rank:10 hostname:compute-0-0.local pid:25918):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section:
1:1:grid_acc_def: rtdb_put failed:: 911
(rank:1 hostname:compute-0-0.local pid:25909):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section:
3:3:grid_acc_def: rtdb_put failed:: 911
(rank:3 hostname:compute-0-0.local pid:25911):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section:
5:5:grid_acc_def: rtdb_put failed:: 911
(rank:5 hostname:compute-0-0.local pid:25913):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
7:7:grid_acc_def: rtdb_put failed:: 911
(rank:7 hostname:compute-0-0.local pid:25915):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section:
6:6:grid_acc_def: rtdb_put failed:: 911
(rank:6 hostname:compute-0-0.local pid:25914):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
For further details see manual section:
8:8:grid_acc_def: rtdb_put failed:: 911
(rank:8 hostname:compute-0-0.local pid:25916):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
11:11:grid_acc_def: rtdb_put failed:: 911
(rank:11 hostname:compute-0-0.local pid:25919):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
Last System Error Message from Task 5:: Numerical result out of range
Last System Error Message from Task 6:: Numerical result out of range
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section:
2:2:grid_acc_def: rtdb_put failed:: 911
(rank:2 hostname:compute-0-0.local pid:25910):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
Last System Error Message from Task 2:: Numerical result out of range
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 2 in communicator MPI_COMM_WORLD
with errorcode 0.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpirun has exited due to process rank 3 with PID 25911 on
node compute-0-0.local exiting without calling "finalize". This may
have caused other processes in the application to be
terminated by signals sent by mpirun (as reported here).
--------------------------------------------------------------------------
[compute-0-0.local:25907] 11 more processes have sent help message help-mpi-api.txt / mpi-abort
[compute-0-0.local:25907] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
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Edited On 2:57:29 PM PDT - Tue, Jun 28th 2011 by MCZoerb
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Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Regular
Threads 2
Posts 286
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| 5:19:55 PM PDT - Wed, Jul 6th 2011 |
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You actually have a compute system that has 45 Gbyte available for one processor?
It's unclear why you see these errors. CVould you send me (bert.dejong@pnnl.gov) the full input deck and I'll take a look at it.
Bert
Quote:MCZoerb Jun 24th 8:44 pmHi, I am relatively new to NWCHEM and I'm having trouble getting any of my CDFT geometry optimizations to converge. I have had no problems with regular DFT optimizations, only CDFT.
I have a large molecule (128 atoms, 639 electrons). I optimized the geometry with regular DFT with BP86/LANL2DZ/3-21G, and used this output as the input to my CDFT job (below) also using BP86/LANL2DZ/3-21G. Nothing I have tried seems to work, I always get errors in my output. This job ran for around 9 days before failing. I also included the end of the output file below. If anyone has any suggestions, I would appreciate it.
Thanks,
Matt
Input:
Title "203"
Start 203
memory total 45056 mb
echo
charge -1
geometry noautosym units angstrom
.
.
.
.
.
end
basis "ao basis" spherical print
H library "3-21G"
O library "3-21G"
C library "3-21G"
N library "3-21G"
Ru library "LANL2DZ ECP"
END
ECP
Ru library "LANL2DZ ECP"
END
dft
iterations 10000
mult 2
XC slater 1.0 becke88 nonlocal 1.0 perdew86 1.0 vwn_1_rpa 1.0
mulliken
convergence nolevelshifting
cdft 1 59 charge -1
end
set dft:cdft_maxiter 10000
driver
maxiter 10000
TRUST 0.05
end
task dft optimize
End of output:
WARNING: error on integrated density = 0.21D-05
greater than required accuracy of 0.10D-05
CDFT multipliers:
1 -0.0176462392
iter = 9
d= 0,ls=0.0,diis 3 -4436.1372839970 1.72D-02 4.03D-04 3.14D-02645674.0
2.39D-04 3.49D-02
WARNING: error on integrated density = 0.21D-05
greater than required accuracy of 0.10D-05
CDFT multipliers:
1 -0.0165035332
iter = 10
d= 0,ls=0.0,diis 4 -4436.1512091993 -1.39D-02 1.09D-04 7.59D-03645757.9
9.84D-05 8.09D-03
WARNING: error on integrated density = 0.21D-05
greater than required accuracy of 0.10D-05
CDFT multipliers:
1 -0.0133805791
iter = 8
d= 0,ls=0.0,diis 5 -4436.1545721177 -3.36D-03 6.44D-05 1.18D-03645837.7
3.83D-05 1.11D-03
WARNING: error on integrated density = 0.21D-05
greater than required accuracy of 0.10D-05
CDFT multipliers:
1 -0.0151945292
iter = 6
d= 0,ls=0.0,diis 6 -4436.1551364744 -5.64D-04 2.75D-05 1.12D-04645917.8
1.37D-05 1.11D-04
datum_fread: failed to read data 36
------------------------------------------------------------------------
grid_acc_def: rtdb_put failed 911
------------------------------------------------------------------------
grid_acc_def: rtdb_put failed 911
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
------------------------------------------------------------------------
current input line :
169: task dft optimize
------------------------------------------------------------------------
grid_acc_def: rtdb_put failed 911
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
grid_acc_def: rtdb_put failed 911
------------------------------------------------------------------------
------------------------------------------------------------------------
grid_acc_def: rtdb_put failed 911
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
grid_acc_def: rtdb_put failed 911
------------------------------------------------------------------------
------------------------------------------------------------------------
grid_acc_def: rtdb_put failed 911
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
grid_acc_def: rtdb_put failed 911
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
grid_acc_def: rtdb_put failed 911
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
current input line :
grid_acc_def: rtdb_put failed 911
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
current input line :
grid_acc_def: rtdb_put failed 911
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
current input line :
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section:
grid_acc_def: rtdb_put failed 911
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation
0:0:grid_acc_def: rtdb_put failed:: 911
(rank:0 hostname:compute-0-0.local pid:25908):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
0:
------------------------------------------------------------------------
0:
------------------------------------------------------------------------
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section:
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section:
Last System Error Message from Task 0:: Stale NFS file handle
Last System Error Message from Task 1:: Numerical result out of range
Last System Error Message from Task 3:: Numerical result out of range
Last System Error Message from Task 4:: Numerical result out of range
Last System Error Message from Task 7:: Numerical result out of range
Last System Error Message from Task 8:: Numerical result out of range
Last System Error Message from Task 9:: Numerical result out of range
Last System Error Message from Task 10:: Numerical result out of range
Last System Error Message from Task 11:: Numerical result out of range
http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section:
4:4:grid_acc_def: rtdb_put failed:: 911
(rank:4 hostname:compute-0-0.local pid:25912):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
For further details see manual section:
9:9:grid_acc_def: rtdb_put failed:: 911
(rank:9 hostname:compute-0-0.local pid:25917):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section:
10:10:grid_acc_def: rtdb_put failed:: 911
(rank:10 hostname:compute-0-0.local pid:25918):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section:
1:1:grid_acc_def: rtdb_put failed:: 911
(rank:1 hostname:compute-0-0.local pid:25909):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section:
3:3:grid_acc_def: rtdb_put failed:: 911
(rank:3 hostname:compute-0-0.local pid:25911):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section:
5:5:grid_acc_def: rtdb_put failed:: 911
(rank:5 hostname:compute-0-0.local pid:25913):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
7:7:grid_acc_def: rtdb_put failed:: 911
(rank:7 hostname:compute-0-0.local pid:25915):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section:
6:6:grid_acc_def: rtdb_put failed:: 911
(rank:6 hostname:compute-0-0.local pid:25914):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
For further details see manual section:
8:8:grid_acc_def: rtdb_put failed:: 911
(rank:8 hostname:compute-0-0.local pid:25916):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
11:11:grid_acc_def: rtdb_put failed:: 911
(rank:11 hostname:compute-0-0.local pid:25919):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
Last System Error Message from Task 5:: Numerical result out of range
Last System Error Message from Task 6:: Numerical result out of range
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section:
2:2:grid_acc_def: rtdb_put failed:: 911
(rank:2 hostname:compute-0-0.local pid:25910):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
Last System Error Message from Task 2:: Numerical result out of range
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 2 in communicator MPI_COMM_WORLD
with errorcode 0.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpirun has exited due to process rank 3 with PID 25911 on
node compute-0-0.local exiting without calling "finalize". This may
have caused other processes in the application to be
terminated by signals sent by mpirun (as reported here).
--------------------------------------------------------------------------
[compute-0-0.local:25907] 11 more processes have sent help message help-mpi-api.txt / mpi-abort
[compute-0-0.local:25907] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
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