[CPMD-list] Memory
Ari.P.Seitsonen at iki.fi
Ari.P.Seitsonen at iki.fi
Tue Apr 15 18:32:01 CEST 2003
Dear Sergey,
If you look at the generated lattice vectors A1,A2,A3 you'll see
that they are HUGE; the input for the keyword "CELL" in the
orthorhombic case are
a b/a c/a 0 0 0
Or you can give the absolute lattice vectors ("CELL ABSOLUTE"), please
check up the exact syntax in the manual.
BTW as a hint, you can see in 'latgen.F' how the lattice vectors are
generated.
Greetings from the sunny & warm Zurich!,
apsi
> From: "Sergey" <proffess at mail.ru>
> Reply-To: "Sergey" <proffess at mail.ru>
> Date: Tue, 15 Apr 2003 19:47:06 +0400
>
> Dear CPMD users,
>
> I ran my example (120 atoms of carbon in unit cell). I got the message:
>
>
> >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
> > CARBON LDA-PSEUDOPOTENTIAL (GOEDECKER TYPE) >
> >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
>
> ****************************************************************
> * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
> * C 12.0112 1.2000 NO GOEDECKER S NONLOCAL *
> * P LOCAL *
> ****************************************************************
>
>
> PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
> NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
> 0 220504 1763614 16 21089 84373 60 1
> 1 220506 1763741 16 21088 84374 60 1
> 2 220510 1763763 16 21088 84374 60 1
> 3 220512 1763868 16 21088 84372 60 1
> G=0 COMPONENT ON PROCESSOR : 0
> PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
>
> *** LOADPA| PROGSIZE DATA= 83.38 MByte / STACK= 0.03 MByte
> *** RGGEN| PROGSIZE DATA= 122.88 MByte / STACK= 0.03 MByte
>
> ************************** SUPERCELL ***************************
> SYMMETRY: ORTHORHOMBIC
> POINT GROUP : [ORTHORHOMBIC] m (c1h)
> LATTICE CONSTANT(a.u.): 16.64849
> CELL DIMENSION: 16.6485 8.6740 12.6010 0.0000 0.0000 0.0000
> VOLUME(OMEGA IN BOHR^3): 504369.32080
> LATTICE VECTOR A1(BOHR): 16.6485 0.0000 0.0000
> LATTICE VECTOR A2(BOHR): 0.0000 144.4090 0.0000
> LATTICE VECTOR A3(BOHR): 0.0000 0.0000 209.7876
> RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0601 0.0000 0.0000
> RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0069 0.0000
> RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0048
> REAL SPACE MESH: 64 576 800
> WAVEFUNCTION CUTOFF(RYDBERG): 35.00000
> DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 140.00000
> NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 882032
> NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 7054986
> NUMBER OF PLANE WAVES FOR BROYDEN MIXING: 1763614
> ****************************************************************
>
> *** RINFORCE| PROGSIZE DATA= 165.00 MByte / STACK= 0.03 MByte
> *** FFTPRP| PROGSIZE DATA= 409.75 MByte / STACK= 0.03 MByte
>
> GENERATE ATOMIC BASIS SET
> C SLATER ORBITALS
> 2S ALPHA= 1.6083 OCCUPATION= 2.00
> 2P ALPHA= 1.5679 OCCUPATION= 2.00
>
>
> INITIALIZATION TIME: 353.36 SECONDS
>
>
> ****************************************************************
> PROCESSOR 0 ALLOCATION OF 105841920 WORDS OF MEMORY FAILED
> ****************************************************************
>
> *** MEMORY| PROGSIZE DATA= 437.94 MByte / STACK= 0.03 MByte
>
> ================================================================
> BIG MEMORY ALLOCATIONS
> C2 105841928 C0 105841928
> YF 15714018 XF 15714018
> GK 5290842 SCG 3527228
> INYH 3174745 HG 2116496
> HO 1763868 HX 1763868
> ----------------------------------------------------------------
> [PEAK NUMBER 60] PEAK MEMORY 268654631 = 2149.2 MBytes
> ================================================================
>
>
> PROGRAM STOPS IN SUBROUTINE MEMORY| ALLOCATION FAILED (PME) [PROC= 0]
>
> ****************************************************************
> PROCESSOR 2 ALLOCATION OF 105844800 WORDS OF MEMORY FAILED
> ****************************************************************
>
> *** MEMORY| PROGSIZE DATA= 438.00 MByte / STACK= 0.02 MByte
>
> ================================================================
> BIG MEMORY ALLOCATIONS
> C2 105844808 C0 105844808
> YF 15714018 XF 15714018
> GK 5291289 SCG 3527526
> INYH 3174745 HG 2116496
> HO 1763868 HX 1763868
> ----------------------------------------------------------------
> [PEAK NUMBER 62] PEAK MEMORY 268671913 = 2149.4 MBytes
> ================================================================
>
>
> PROGRAM STOPS IN SUBROUTINE MEMORY| ALLOCATION FAILED (PME) [PROC= 2]
>
> ****************************************************************
> PROCESSOR 3 ALLOCATION OF 52951680 WORDS OF MEMORY FAILED
> ****************************************************************
>
> *** MEMORY| PROGSIZE DATA= 438.38 MByte / STACK= 0.02 MByte
>
> ================================================================
> BIG MEMORY ALLOCATIONS
> C2 105845768 C0 105845768
> PME 105845760 PSI 15714018
> YF 15714018 XF 15714018
> RHOE 7857009 GK 5291604
> SCG 3527736 INYH 3174745
> ----------------------------------------------------------------
> [PEAK NUMBER 69] PEAK MEMORY 398351620 = 3186.8 MBytes
> ================================================================
>
>
> PROGRAM STOPS IN SUBROUTINE MEMORY| ALLOCATION FAILED (SCR) [PROC= 3]
> mpid: MPI Application exited before MPI_Finalize() with status 231
> mpirun exits with status: 231/users/sergey/CPMD-3.7.1/work/c120 5 %
>
> I have 4 processors and 16GB RAM. Is it not enough?
>
> Thanks.
> Sergey
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--
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35
Anschrift: Physikalisch Chemisches Institut (PCI), Universität Zürich (UniZh)
Indirizzo: Winterthurerstraße 190, CH-8057 Zürich
Address: Schweiz / Svizzera / Suisse / Svizra / Switzerland
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