[CPMD-list] error when using k-points
qfzhang
qfzhang at aphy.iphy.ac.cn
Sun Apr 29 13:36:07 CEST 2007
Hi,Dear all!
I want to use 16 CPUs for geometry optimizition using 3*4*4 MONKHORST-PACK kp
oints.But it gives the error message as below.But when I use 8 CPUs for calculat
ions,no that problem.And if I don't use kpoints, no that problem as well.What's
wrong?
LSCR= 114225 2*NUMSHEL = 130226
PROGRAM STOPS IN SUBROUTINE RHOOFR_C| SCRATCH ARRAY TOO SMALL [PROC= 10]
LSCR= 114211 2*NUMSHEL = 130226
PROGRAM STOPS IN SUBROUTINE RHOOFR_C| SCRATCH ARRAY TOO SMALL [PROC= 14]
LSCR= 114229 2*NUMSHEL = 130226
PROGRAM STOPS IN SUBROUTINE RHOOFR_C| SCRATCH ARRAY TOO SMALL [PROC= 3]
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 Ba 0.000000 0.000000 0.000000
2 Ba 7.842363 0.000000 0.000000
3 Zr 3.921181 3.921181 3.921181
4 Zr 11.763544 3.921181 3.921181
5 O 3.921181 3.921181 0.000000
6 O 3.921181 0.000000 3.921181
7 O 0.000000 3.921181 3.921181
8 O 11.763544 3.921181 0.000000
9 O 11.763544 0.000000 3.921181
10 O 7.842363 3.921181 3.921181
11 H 6.446422 1.395941 3.921181
****************************************************************
LSCR= 114215 2*NUMSHEL = 130226
PROGRAM STOPS IN SUBROUTINE RHOOFR_C| SCRATCH ARRAY TOO SMALL [PROC= 11]
LSCR= 114225 2*NUMSHEL = 130226
PROGRAM STOPS IN SUBROUTINE RHOOFR_C| SCRATCH ARRAY TOO SMALL [PROC= 1]
LSCR= 114187 2*NUMSHEL = 130226
PROGRAM STOPS IN SUBROUTINE RHOOFR_C| SCRATCH ARRAY TOO SMALL [PROC= 15]
LSCR= 114225 2*NUMSHEL = 130226
PROGRAM STOPS IN SUBROUTINE RHOOFR_C| SCRATCH ARRAY TOO SMALL [PROC= 2]
LSCR= 114225 2*NUMSHEL = 130226
LSCR= 114225 2*NUMSHEL = 130226
LSCR= 114225 2*NUMSHEL = 130226
PROGRAM STOPS IN SUBROUTINE RHOOFR_C| SCRATCH ARRAY TOO SMALL [PROC= 0]
PROGRAM STOPS IN SUBROUTINE RHOOFR_C| SCRATCH ARRAY TOO SMALL [PROC= 5]
PROGRAM STOPS IN SUBROUTINE RHOOFR_C| SCRATCH ARRAY TOO SMALL [PROC= 4]
Best wishes
Qianfan Zhang
2007-04-29
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