Hello. I have any problem. I carried out optimisation of geometry of ideal Si crystal with broyden method. SIESTA calculated the tasks with 54 atoms into ideal cell, but error occurred when I changed number of atoms to 432. The error
siesta: ==============================
Begin CG move = 0
==============================
outcell: Unit cell vectors (Ang):
23.045900 0.000000 0.000000
11.522950 19.958335 0.000000
11.522950 6.652778 18.816899
outcell: Cell vector modules (Ang) : 23.045900 23.045900 23.045900
outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000 60.0000
outcell: Cell volume (Ang**3) : 8654.9791
InitMesh: MESH = 120 x 120 x 120 = 1728000
InitMesh: Mesh cutoff (required, used) = 100.000 112.400 Ry
* Maximum dynamic memory allocated = 132 MB
ordern: enum = 1728.0000
ordern: ioptlwf = 1
[cli_13]: aborting job:
Fatal error in MPI_Allreduce: Other MPI error, error stack:
MPI_Allreduce(1171)...........
............: MPI_Allreduce(sbuf=0xa6bf80, rbuf=0xa6bf90, count=2,
MPI_DOUBLE_PRECISION, MPI_SUM, MPI_COMM_WORLD) failed
MPIR_Allreduce(551).......................:
MPIC_Sendrecv(168)........................:
MPIC_Wait(332)............................:
MPIDI_CH3_Progress(999)...................: handle_sock_op failed
MPIDI_CH3I_Progress_handle_sock_event(379):
MPIDU_Socki_handle_read(804)..............: connection closed by peer
(set=0,sock=3)
[cli_14]: aborting job:
Fatal error in MPI_Allreduce: Other MPI error, error stack:
MPI_Allreduce(1171).......................: MPI_Allreduce(sbuf=0xa6bf80,
rbuf=0xa6bf90, count=2, MPI_DOUBLE_PRECISION, MPI_SUM, MPI_COMM_WORLD)
failed
MPIR_Allreduce(551).......................:
MPIC_Sendrecv(168)........................:
MPIC_Wait(332)............................:
MPIDI_CH3_Progress(999)...................: handle_sock_op failed
MPIDI_CH3I_Progress_handle_sock_event(379):
MPIDU_Socki_handle_read(804)..............: connection closed by peer
(set=0,sock=3)
[cli_8]: aborting job:
Fatal error in MPI_Allreduce: Other MPI error, error stack:
MPI_Allreduce(1171).......................: MPI_Allreduce(sbuf=0xa6bf80,
rbuf=0xa6bf90, count=2, MPI_DOUBLE_PRECISION, MPI_SUM, MPI_COMM_WORLD)
failed
MPIR_Allreduce(551).......................:
MPIC_Sendrecv(168)........................:
MPIC_Wait(332)............................:
MPIDI_CH3_Progress(999)...................: handle_sock_op failed
MPIDI_CH3I_Progress_handle_sock_event(379):
MPIDU_Socki_handle_read(804)..............: connection closed by peer
(set=0,sock=3)
[cli_15]: aborting job:
Fatal error in MPI_Allreduce: Other MPI error, error stack:
MPI_Allreduce(1171).......................: MPI_Allreduce(sbuf=0xa6bf80,
rbuf=0xa6bf90, count=2, MPI_DOUBLE_PRECISION, MPI_SUM, MPI_COMM_WORLD)
failed
MPIR_Allreduce(551).......................:
MPIC_Sendrecv(168)........................:
MPIC_Wait(332)............................:
MPIDI_CH3_Progress(999)...................: handle_sock_op failed
MPIDI_CH3I_Progress_handle_sock_event(379):
MPIDU_Socki_handle_read(804)..............: connection closed by peer
(set=0,sock=3)
[cli_9]: aborting job:
Fatal error in MPI_Allreduce: Other MPI error, error stack:
MPI_Allreduce(1171).......................: MPI_Allreduce(sbuf=0xa6bf80,
rbuf=0xa6bf90, count=2, MPI_DOUBLE_PRECISION, MPI_SUM, MPI_COMM_WORLD)
failed
MPIR_Allreduce(551).......................:
MPIC_Sendrecv(168)........................:
MPIC_Wait(332)............................:
MPIDI_CH3_Progress(999)...................: handle_sock_op failed
MPIDI_CH3I_Progress_handle_sock_event(379):
MPIDU_Socki_handle_read(804)..............: connection closed by peer
(set=0,sock=3)
[cli_10]: aborting job:
Fatal error in MPI_Allreduce: Other MPI error, error stack:
MPI_Allreduce(1171).......................: MPI_Allreduce(sbuf=0xa6bf80,
rbuf=0xa6bf90, count=2, MPI_DOUBLE_PRECISION, MPI_SUM, MPI_COMM_WORLD)
failed
MPIR_Allreduce(551).......................:
MPIC_Sendrecv(168)........................:
MPIC_Wait(332)............................:
MPIDI_CH3_Progress(999)...................: handle_sock_op failed
MPIDI_CH3I_Progress_handle_sock_event(379):
MPIDU_Socki_handle_read(804)..............: connection closed by peer
(set=0,sock=3)
[cli_11]: aborting job:
Fatal error in MPI_Allreduce: Other MPI error, error stack:
MPI_Allreduce(1171).......................: MPI_Allreduce(sbuf=0xa6bf80,
rbuf=0xa6bf90, count=2, MPI_DOUBLE_PRECISION, MPI_SUM, MPI_COMM_WORLD)
failed
MPIR_Allreduce(551).......................:
MPIC_Sendrecv(168)........................:
MPIC_Wait(332)............................:
MPIDI_CH3_Progress(999)...................: handle_sock_op failed
MPIDI_CH3I_Progress_handle_sock_event(379):
MPIDU_Socki_handle_read(804)..............: connection closed by peer
(set=0,sock=3)
[cli_12]: aborting job:
Fatal error in MPI_Allreduce: Other MPI error, error stack:
MPI_Allreduce(1171).......................: MPI_Allreduce(sbuf=0xa6bf80,
rbuf=0xa6bf90, count=2, MPI_DOUBLE_PRECISION, MPI_SUM, MPI_COMM_WORLD)
failed
MPIR_Allreduce(551).......................:
MPIC_Sendrecv(168)........................:
MPIC_Wait(332)............................:
MPIDI_CH3_Progress(999)...................: handle_sock_op failed
MPIDI_CH3I_Progress_handle_sock_event(379):
MPIDU_Socki_handle_read(804)..............: connection closed by peer
(set=0,sock=3)
rank 3 in job 1 node-1.blackford.icc.ru_45289 caused collective abort of
all ranks
exit status of rank 3: killed by signal 9
rank 1 in job 1 node-1.blackford.icc.ru_45289 caused collective abort of
all ranks
exit status of rank 1: killed by signal 9
rank 0 in job 1 node-1.blackford.icc.ru_45289 caused collective abort of
all ranks
exit status of rank 0: killed by signal 9
Cluster:
Version of intel fortran is 11.0
* MPICH_P4* (v.1.2.7)
*Intel Math Kernel Library* (v.10.0.1.014)
The error occur into subroutine realloc_i2 when ordern method was being
C -------------inside ordern
CCall the CG routines ...............................................
if (iscf .eq. 1) iterm = 0
call cgwf(iscf,itmax,ftol,eta,qs,nbasis,nbasisloc,nbands,
. nhmax,numh,listh,listhptr,maxnc,h,s,fe,iter,dm,
. edm,nbasisCloc,nspin,Node,Nodes)
! --------------inside cgwf
C Calculate control vectors only if in first SCF step ....................
if (iscf .eq. 1) then
iopt = 0
call eandg(iopt,eta,qs,lam,nhmax,numh,listh,listhptr,ncmax,
. numc,listc,h,s,c,nbasis,nbasisloc,nbands,e3,e,xi,
. dm,edm,nbasisCloc,nspin,Node,Nodes)
!------------- inside eandg
#ifdef MPI
C Set up communication information
call setglobalise(nbasis,nbasisloc,nbasisCloc,nhmax,numh,listh,
. listhptr,Node,Nodes)
call setglobaliseB(nbands,Node)
call setglobaliseF(nbasis,nbands,nbasisCloc,maxnft,Node)
!------------ inside setglobaliseF
if (numft2(mu).gt.MaxFt2) then
MaxFt2 = numft2(mu) + 20
call re_alloc(listft2,1,MaxFt2,1,nbasisCloc,name='listft2')
!----------- inside re_alloc
if (NEEDS_COPY) then
array(c(1,1):c(2,1),c(1,2):c(2,2)) = &
old_array(c(1,1):c(2,1),c(1,2):c(2,2)) ! The error
Stack Frame
Function "ALLOC`realloc_i2s`realloc_i2":
i1min: <Bad address: 0x7fffd07dbcc0>
i1max: 4 (0x00000004)
i2min: 4 (0x00000004)
i2max: <Bad address: 0x00000a98>
name: "\004"
routine: <Bad address: 0x00000000>
copy: <Bad address: 0x00000000>
shrink: <Bad address: 0x00000000>
Local variables:
old_bounds: (INTEGER*4(2,2))
new_bounds: (INTEGER*4(2,2))
c: (INTEGER*4(2,2))
b: (INTEGER*4(2,2))
old_array: (INTEGER*4,pointer::(:,:)) (Unassociated)
Modules:
ALLOC: (Module)
Registers for the frame:
%rax: 0x06071680 (101127808)
%rdx: 0x06071680 (101127808)
%rcx: 0x06071680 (101127808)
%rbx: 0x000002a4 (676)
%rsi: 0x7fffd07dbcc0 (140736691289280)
%rdi: 0x00000000 (0)
%rbp: 0x7fffd15eb2e0 (140736706032352)
%rsp: 0x7fffd07dbcc0 (140736691289280)
%r8: 0x00000a98 (2712)
%r9: 0x06071680 (101127808)
%r10: 0x00000000 (0)
%r11: 0x7fffd07dbcc0 (140736691289280)
%r12: 0x00000000 (0)
%r13: 0x00000000 (0)
%r14: 0x000002a6 (678)
%r15: 0x00000001 (1)
%ra: 0x00000033 (51)
%ss: 0x0000002b (43)
%ds: 0x00000000 (0)
%es: 0x00000000 (0)
%fs: 0x00000000 (0)
%gs: 0x00000000 (0)
%eflags: 0x00010246 (IOPL=0,PF+ZF+IF+RF)
%rip: 0x00619d3f (ALLOC`realloc_i2s`realloc_i2+0x7ef)
%fs_base: 0x7f6bc93f7800 (140100914608128)
%gs_base: 0x00000000 (0)
%temp: 0xffffffffffffffff (-1)
Floating point registers:
%st0: 0
%st1: 0
%st2: 0
%st3: 0.00679888461165778
%st4: 1642.54039173085
%st5: 0.5
%st6: 1254.1947211143
%st7: 4445.25533119051
%fpcr: 0x037f (RC=RN+PC=EXT+EM=(PM+UM+OM+ZM+DM+IM))
%fpsr: 0x0032 (TOP=0+EF=(UE+DE))
%fptag: 0x0000 (0:E,1:E,2:E,3:E,4:E,5:E,6:E,7:E)
%fpop: 0x05d8
%fpi: 0x000000000064ef80 (mranger+0x4fce)
%fpd: 0x0000000000000000
%mxcsr: 0x00009fe0 (RC=RN+FZ+DAZ+EM=(PM+UM+OM+ZM+DM+IM)+EF=(PE))
%mxcsr_mask: 0x0000ffff
(RC=RZ+FZ+DAZ+EM=(PM+UM+OM+ZM+DM+IM)+EF=(PE+UE+OE+ZE+DE+IE))
%xmm0_l: 0x0000000500000004
%xmm0_h: 0x0000000700000006
%xmm1_l: 0x0000014700000147
%xmm1_h: 0x0000014700000147
%xmm2_l: 0x0000008400000147
%xmm2_h: 0x000001b300000084
%xmm3_l: 0x000001b3000001b3
%xmm3_h: 0x0000008400000084
%xmm4_l: 0x0000000049914380
%xmm4_h: 0x0000000000000000
%xmm5_l: 0x3ff30a3d70a3d70a
%xmm5_h: 0x0000000000000000
%xmm6_l: 0x00000000436530a4
%xmm6_h: 0x3ffc000000000000
%xmm7_l: 0x4059666f22f86f53
%xmm7_h: 0x0000000000000000
%xmm8_l: 0x0000000000000000
%xmm8_h: 0x0000000000000000
%xmm9_l: 0x3ff77d302043d20c
%xmm9_h: 0x0000000000000000
%xmm10_l: 0x0000000000000000
%xmm10_h: 0x0000000000000000
%xmm11_l: 0x40c429558ca51879
%xmm11_h: 0x0000000000000000
%xmm12_l: 0x0000000000000000
%xmm12_h: 0x0000000000000000
%xmm13_l: 0x40b316d7e9f49f2e
%xmm13_h: 0x0000000000000000
%xmm14_l: 0x0000000000000000
%xmm14_h: 0x0000000000000000
%xmm15_l: 0x40b9d78d7068a13c
Regards,
Vitaly.
s6.fdf
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