[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




More information about the CPMD-list mailing list