I use the parallel computing to connect 4 computers.
(For one computer is 8CPUs and Virtual 16CPUs. / Memory : 48G)
Linus for the Centox5.2.
And I calculate 216 atoms.
********************************************************************
My set file.
# Task parameters
Calculate optimize
Opt_energy_convergence 1.0000e-005
Opt_gradient_convergence 2.0000e-003 A
Opt_displacement_convergence 5.0000e-003 A
Opt_iterations 1000
Opt_max_displacement 0.3000 A
Lattice_optimization on
Simple_geometry_opt
Symmetry off
Max_memory 10000
# Electronic parameters
Spin_polarization unrestricted
Charge 0
Basis dnp
Pseudopotential none
Functional rpbe
Aux_density octupole
Integration_grid coarse
Occupation thermal 0.0050
Cutoff_Global 4.6000 angstrom
Scf_density_convergence 1.0000e-004
Scf_charge_mixing 0.2000
Scf_spin_mixing 0.5000
Scf_iterations 700
Scf_diis 6 pulay
Kpoints off
# Print options
Print eigval_last_it
# Calculated properties
And the input file of the failed run.
********************************************************************
Message: License checkin of MS_dmol successful
connect to address 203.64.102.46 port 544: Connection refused
connect to address 203.64.102.46 port 544: Connection refused
trying normal rsh (/usr/bin/rsh)
connect to address 203.64.102.47 port 544: Connection refused
connect to address 203.64.102.47 port 544: Connection refused
trying normal rsh (/usr/bin/rsh)
connect to address 203.64.102.48 port 544: Connection refused
connect to address 203.64.102.48 port 544: Connection refused
trying normal rsh (/usr/bin/rsh)
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 14 pid 21056 on host node43 to cpu 14
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 3 pid 21045 on host node43 to cpu 3
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 5 pid 21047 on host node43 to cpu 5
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 4 pid 21046 on host node43 to cpu 4
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 6 pid 21048 on host node43 to cpu 6
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 9 pid 21051 on host node43 to cpu 9
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 8 pid 21050 on host node43 to cpu 8
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 1 pid 21043 on host node43 to cpu 1
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 0 pid 21042 on host node43 to cpu 0
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 7 pid 21049 on host node43 to cpu 7
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 2 pid 21044 on host node43 to cpu 2
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 10 pid 21052 on host node43 to cpu 10
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 12 pid 21054 on host node43 to cpu 12
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 13 pid 21055 on host node43 to cpu 13
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 11 pid 21053 on host node43 to cpu 11
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 15 pid 21057 on host node43 to cpu 15
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 44 pid 16265 on host node45 to cpu 12
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 56 pid 14068 on host node46 to cpu 8
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 26 pid 15810 on host node44 to cpu 10
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 25 pid 15809 on host node44 to cpu 9
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 34 pid 16255 on host node45 to cpu 2
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 33 pid 16254 on host node45 to cpu 1
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 36 pid 16257 on host node45 to cpu 4
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 50 pid 14062 on host node46 to cpu 2
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 61 pid 14073 on host node46 to cpu 13
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 35 pid 16256 on host node45 to cpu 3
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 32 pid 16253 on host node45 to cpu 0
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 53 pid 14065 on host node46 to cpu 5
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 17 pid 15801 on host node44 to cpu 1
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 48 pid 14060 on host node46 to cpu 0
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 37 pid 16258 on host node45 to cpu 5
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 20 pid 15804 on host node44 to cpu 4
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 39 pid 16260 on host node45 to cpu 7
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 38 pid 16259 on host node45 to cpu 6
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 30 pid 15814 on host node44 to cpu 14
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 22 pid 15806 on host node44 to cpu 6
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 58 pid 14070 on host node46 to cpu 10
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 21 pid 15805 on host node44 to cpu 5
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 40 pid 16261 on host node45 to cpu 8
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 45 pid 16266 on host node45 to cpu 13
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 49 pid 14061 on host node46 to cpu 1
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 51 pid 14063 on host node46 to cpu 3
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 63 pid 14075 on host node46 to cpu 15
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 62 pid 14074 on host node46 to cpu 14
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 55 pid 14067 on host node46 to cpu 7
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 54 pid 14066 on host node46 to cpu 6
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 57 pid 14069 on host node46 to cpu 9
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 41 pid 16262 on host node45 to cpu 9
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 42 pid 16263 on host node45 to cpu 10
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 52 pid 14064 on host node46 to cpu 4
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 59 pid 14071 on host node46 to cpu 11
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 18 pid 15802 on host node44 to cpu 2
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 16 pid 15800 on host node44 to cpu 0
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 23 pid 15807 on host node44 to cpu 7
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 47 pid 16268 on host node45 to cpu 15
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 46 pid 16267 on host node45 to cpu 14
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 43 pid 16264 on host node45 to cpu 11
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 29 pid 15813 on host node44 to cpu 13
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 31 pid 15815 on host node44 to cpu 15
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 24 pid 15808 on host node44 to cpu 8
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 60 pid 14072 on host node46 to cpu 12
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 28 pid 15812 on host node44 to cpu 12
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 19 pid 15803 on host node44 to cpu 3
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 27 pid 15811 on host node44 to cpu 11
HP-MPI licensed for Accelrys.
Host 0 -- ip 203.64.102.45 -- ranks 0 - 15
Host 1 -- ip 203.64.102.46 -- ranks 16 - 31
Host 2 -- ip 203.64.102.47 -- ranks 32 - 47
Host 3 -- ip 203.64.102.48 -- ranks 48 - 63
host | 0 1 2 3
======|=====================
0 : SHM TCP TCP TCP
1 : TCP SHM TCP TCP
2 : TCP TCP SHM TCP
3 : TCP TCP TCP SHM
Checked out license feature: MS_dmol_site
Checked out license feature: MS_dsolid_site
forrtl: No space left on device
forrtl: severe (38): error during write, unit 54, file /tmp/d210464120220/Si_2C__0_-216-withoutGO.tpvec
Image PC Routine Line Source
dmol3_mpi.exe 08BF7E2E Unknown Unknown Unknown
dmol3_mpi.exe 08BF6501 Unknown Unknown Unknown
dmol3_mpi.exe 08BC4C1B Unknown Unknown Unknown
dmol3_mpi.exe 08B8E7D4 Unknown Unknown Unknown
dmol3_mpi.exe 08B8E4F4 Unknown Unknown Unknown
dmol3_mpi.exe 08BB3901 Unknown Unknown Unknown
dmol3_mpi.exe 0864C18F Unknown Unknown Unknown
dmol3_mpi.exe 08645481 Unknown Unknown Unknown
dmol3_mpi.exe 08613766 Unknown Unknown Unknown
dmol3_mpi.exe 082F3DE0 Unknown Unknown Unknown
dmol3_mpi.exe 0804F865 Unknown Unknown Unknown
dmol3_mpi.exe 0804F6E9 Unknown Unknown Unknown
libc.so.6 009ADDEC Unknown Unknown Unknown
dmol3_mpi.exe 0804F621 Unknown Unknown Unknown
MPI Application rank 4 exited before MPI_Finalize() with status 38
********************************************************************
********************************************************************
How can I to solve it?
Thank you very much.
