Error: SHAKE algorithm did not converge!
Posted: Sun Jul 10, 2022 8:44 am
Hi everyone,
I am running MD calculations with the blue moon sampling method to predict substitution reaction for a large system of 120 atoms with one k-point. However, the job runs 200 steps, then the error ''SHAKE algorithm did not converge!" appears. Can you suggest to me what to do in this situation?
I am running MD calculations with the blue moon sampling method to predict substitution reaction for a large system of 120 atoms with one k-point. However, the job runs 200 steps, then the error ''SHAKE algorithm did not converge!" appears. Can you suggest to me what to do in this situation?
Code: Select all
NCORE=8
AMIN=0.01
PREC=Low
EDIFF=1e-4
LWAVE=.FALSE.
LCHARG=.FALSE.
NELMIN=4
NELM=500
LREAL=.FALSE.
ALGO=VeryFast
LREAL= Auto
ISYM=0
ISMEAR=-1
SIGMA=0.1
############################# MD setting ##################################
IBRION=0 # MD simulation
NSW=10000 # number of steps
POTIM=2 # integration step
TEBEG=600 # simulation temperature
MDALGO=11 # Andersen thermostat
ANDERSEN_PROB=0.10 # collision probability
LBLUEOUT=.TRUE. # write down output needed to
# compute free-energy gradient
##############################################################################]
Error: SHAKE algorithm did not converge! err= 5.299201546233423E-002
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
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| Error too large, I have to terminate this calculation! |
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| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
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