[CPMD-list] Memory

[Sergey]

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