Re: PMPI_Comm_size: Invalid communicator, error ( No.1 ) 
 Date: 2020/03/26 22:32
 Name: Garret Wong <garretwong1@gmail.com>
 Dear all：
I got some results before the problem appeared in met.dat. Maybe it helps to solve the problem
"""
The number of threads in each node for OpenMP parallelization is 1.
******************************************************* ******************************************************* Welcome to OpenMX Ver. 3.9 Copyright (C), 20022019, T. Ozaki OpenMX comes with ABSOLUTELY NO WARRANTY. This is free software, and you are welcome to redistribute it under the constitution of the GNUGPL. ******************************************************* *******************************************************
<Input_std> Your input file was normally read. <Input_std> The system includes 2 species and 5 atoms.
******************************************************* PAO and VPS *******************************************************
<SetPara_DFT> PAOs of species H were normally found. <SetPara_DFT> PAOs of species C were normally found. <SetPara_DFT> VPSs of species H were normally found. H_PBE19.vps is jdependent. In case of scf.SpinOrbit.Coupling=off, jdependent pseudo potentials are averaged by jdegeneracy, which corresponds to a scalar relativistic treatment. <SetPara_DFT> VPSs of species C were normally found. C_PBE19.vps is jdependent. In case of scf.SpinOrbit.Coupling=off, jdependent pseudo potentials are averaged by jdegeneracy, which corresponds to a scalar relativistic treatment.
******************************************************* Fourier transform of PAO and projectors of VNL *******************************************************
<FT_PAO> Fourier transform of pseudo atomic orbitals <FT_NLP> Fourier transform of nonlocal projectors <FT_ProExpn_VNA> Fourier transform of VNA separable projectors <FT_VNA> Fourier transform of VNA potentials <FT_ProductPAO> Fourier transform of product of PAOs
******************************************************* Allocation of atoms to proccesors at MD_iter= 1 *******************************************************
proc = 0 # of atoms= 5 estimated weight= 5.00000
******************************************************* Analysis of neighbors and setting of grids *******************************************************
TFNAN= 20 Average FNAN= 4.00000 TSNAN= 0 Average SNAN= 0.00000 <truncation> CpyCell= 1 ct_AN= 1 FNAN SNAN 4 0 <truncation> CpyCell= 1 ct_AN= 2 FNAN SNAN 4 0 <truncation> CpyCell= 1 ct_AN= 3 FNAN SNAN 4 0 <truncation> CpyCell= 1 ct_AN= 4 FNAN SNAN 4 0 <truncation> CpyCell= 1 ct_AN= 5 FNAN SNAN 4 0 TFNAN= 20 Average FNAN= 4.00000 TSNAN= 0 Average SNAN= 0.00000 <truncation> CpyCell= 2 ct_AN= 1 FNAN SNAN 4 0 <truncation> CpyCell= 2 ct_AN= 2 FNAN SNAN 4 0 <truncation> CpyCell= 2 ct_AN= 3 FNAN SNAN 4 0 <truncation> CpyCell= 2 ct_AN= 4 FNAN SNAN 4 0 <truncation> CpyCell= 2 ct_AN= 5 FNAN SNAN 4 0 TFNAN= 20 Average FNAN= 4.00000 TSNAN= 0 Average SNAN= 0.00000 <truncation> CpyCell= 2 ct_AN= 1 FNAN SNAN 4 0 <truncation> CpyCell= 2 ct_AN= 2 FNAN SNAN 4 0 <truncation> CpyCell= 2 ct_AN= 3 FNAN SNAN 4 0 <truncation> CpyCell= 2 ct_AN= 4 FNAN SNAN 4 0 <truncation> CpyCell= 2 ct_AN= 5 FNAN SNAN 4 0 <Check_System> The system is molecule. lattice vectors (bohr) A = 18.897259885789, 0.000000000000, 0.000000000000 B = 0.000000000000, 18.897259885789, 0.000000000000 C = 0.000000000000, 0.000000000000, 18.897259885789 reciprocal lattice vectors (bohr^1) RA = 0.332491871581, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.332491871581, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.332491871581 Grid_Origin 9.300995100037 9.300995100037 9.300995100037 Cell_Volume = 6748.333037104149 (Bohr^3) GridVol = 0.025742847584 (Bohr^3) Grid_Origin 9.300995100037 9.300995100037 9.300995100037 Cell_Volume = 6748.333037104149 (Bohr^3) GridVol = 0.025742847584 (Bohr^3) <UCell_Box> Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 18.897259885789, 0.000000000000, 0.000000000000 B = 0.000000000000, 18.897259885789, 0.000000000000 C = 0.000000000000, 0.000000000000, 18.897259885789 reciprocal lattice vectors (bohr^1) RA = 0.332491871581, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.332491871581, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.332491871581 Required cutoff energy (Ryd) for 3Dgrids = 120.0000 Used cutoff energy (Ryd) for 3Dgrids = 113.2041, 113.2041, 113.2041 Num. of grids of a, b, and caxes = 64, 64, 64 Grid_Origin 9.300995100037 9.300995100037 9.300995100037 Cell_Volume = 6748.333037104149 (Bohr^3) GridVol = 0.025742847584 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.295269685715, 0.000000000000, 0.000000000000 gtv_b = 0.000000000000, 0.295269685715, 0.000000000000 gtv_c = 0.000000000000, 0.000000000000, 0.295269685715 gtv_a = 0.295269685715 gtv_b = 0.295269685715 gtv_c = 0.295269685715 Num. of grids overlapping with atom 1 = 20336 Num. of grids overlapping with atom 2 = 20346 Num. of grids overlapping with atom 3 = 20346 Num. of grids overlapping with atom 4 = 20346 Num. of grids overlapping with atom 5 = 20346
"""

Re: PMPI_Comm_size: Invalid communicator, error ( No.2 ) 
 Date: 2020/03/27 01:23
 Name: Naoya Yamaguchi
 Hi,
Your problem looks similar to that shown in https://software.intel.com/enus/forums/intelclustersandhpctechnology/topic/611013
I guess that this may be solved by using the appropriate settings of makefile and compilers.
Regards, Naoya Yamaguchi

Re: PMPI_Comm_size: Invalid communicator, error ( No.3 ) 
 Date: 2020/03/27 11:40
 Name: Garret Wong <garretwong1@gmail.com>
 Thanks a lot.
I have solved this problem by modifying lmkl_blacs_lp64 to lmkl_blacs_intelmpi_lp64
Regards, GW

