There is some special format in the parallel inputs from DALTON 1.2
!?!?!?!
- From: Sidney Ramos <sidney - at - dqfex.ufpe.br>
- Subject: There is some special format in the parallel inputs from
DALTON 1.2 !?!?!?!
- Date: Mon, 01 Oct 2001 10:41:32 -0300
Dear Dalton users,
I did a calculation of Dalton 1.2 to MeF molecule with Ahlrich VTZ base
set and It was everything ok!
*****************************************
**** OUTPUT FROM DALTON SHELL SCRIPT ****
*****************************************
Version 1.2 (00/07/21)
Invocation: /net/samba/scratch/sidney/dalton12/dalton12 -b
/home/sidney/work_samba/dalton12/basis/ MeF MeF
Tue Sep 25 14:19:19 EST 2001
Calculation: MeF_MeF (input files: MeF.dal and MeF.mol)
PID : 28668
Nodes : 1
Input dir : /scratch/sidney/Local_dense/PARALLEL
Scratch dir: /scratch/MeF
STOP: *** End of DALTON calculation ***
real 4:46.0
user 33.3
sys 11.8
But when I added the option .PARALLEL in the input file MeF.dal and I
did run again, some problem happened !!!
if the "mol" file is the same, what is this and what can I do to solve
this?
There is some special format to Parallel inputs?
PS: This parallel calculation do not stop afer 15 minutes!!!
PS1: I run all the parallel test files and in all everything is OK!
*****************************************
**** OUTPUT FROM DALTON SHELL SCRIPT ****
*****************************************
Version 1.2 (00/07/21)
Invocation: /net/samba/scratch/sidney/dalton12/dalton12 -n 2 MeF_par
MeF_par
Tue Sep 25 14:40:18 EST 2001
Calculation: MeF_par_MeF_par (input files: MeF_par.dal and
MeF_par.mol)
PID : 25212
Nodes : 2
Input dir : /net/forro/scratch/sidney/Local_dense/PARALLEL
Scratch dir: /scratch//MeF_par
DALTON: default work memory size used.
Work memory size (LMWORK): 32769694 = 250.01 megabytes.
Default basis set library used:
/scratch/sidney/dalton12/basis/
dofio: [1015] read unexpected character
lately: reading sequential formatted internal IO
part of last string: ^ - at - ^ - at - ^ - at - |^ - at - ^ - at - ^ - at - ^ -
at - ^ - at -
Thanks for any help!
Sidney Ramos
LQTC -DQF-CCEN-UFPE
sidney - at - dqfex.ufpe.br
MeF.dal bellow:
**DALTON INPUT
.RUN PROPERTIES
**WAVE FUNCTION
.HF
**PROPERTIES
.SHIELD
.SPIN-S
*END OF INPUT
MeF.mol bellow:
BASIS
AhlrichsVTZ
NMR parameters
12345678901234567890123456789012345678901234567890
5 1
9. 1
F 0.000000 0.000000 0.00000
6. 1
C 1.391800 0.000000 0.00000
1. 1
H 1.777430 1.043950 0.00000
1. 1
H 1.777430 -0.521970 0.90409
1. 1
H 1.777430 -0.521980 -0.90409
MeF_par.dal bellow:
**DALTON INPUT
.RUN PROPERTIES
.PARALLEL
**WAVE FUNCTION
.HF
**PROPERTIES
.SHIELD
.SPIN-S
*END OF INPUT
MeF_par.mol bellow:
BASIS
AhlrichsVTZ
NMR parameters
12345678901234567890123456789012345678901234567890
5 1
9. 1
F 0.000000 0.000000 0.00000
6. 1
C 1.391800 0.000000 0.00000
1. 1
H 1.777430 1.043950 0.00000
1. 1
H 1.777430 -0.521970 0.90409
1. 1
H 1.777430 -0.521980 -0.90409