I am trying to compile VASP 6.5.0 with libMBD support.
The instructions in the VASP manual state to include the following in makefile.include:
Code: Select all
CPP_OPTIONS += -DLIBMBD
LIBMBD_ROOT ?= /path/to/your/libMBD/installation
LLIBS += -L$(LIBMBD_ROOT)/build/src -lmbd
INCS += -I$(LIBMBD_ROOT)/build/src/modules/Is -lmbd correct? I compiled libmbd 0.12.8 and see that there is a libmbd.so rather than an mbd.so, so I wanted to make sure this was correct.
In any case, despite a correctly built libmbd, I get the following error when trying to compile VASP 6.5.0 with the aforementioned makefile.include change. I am using Intel OneAPI 2024.2.
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libmbd.F(14): error #7013: This module file was not generated by any release of this compiler. [MBD]
use mbd, only : mbd_input_t, mbd_calc_t
-------^
libmbd.F(65): error #6457: This derived type name has not been declared. [MBD_INPUT_T]
type(mbd_input_t) :: input
-----------^
libmbd.F(290): error #6457: This derived type name has not been declared. [MBD_INPUT_T]
type(mbd_input_t) :: input
-----------^
libmbd.F(291): error #6457: This derived type name has not been declared. [MBD_CALC_T]
type(mbd_calc_t) :: calc
-----------^
libmbd.F(14): error #6580: Name in only-list does not exist or is not accessible. [MBD_INPUT_T]
use mbd, only : mbd_input_t, mbd_calc_t
-------------------^
libmbd.F(14): error #6580: Name in only-list does not exist or is not accessible. [MBD_CALC_T]
use mbd, only : mbd_input_t, mbd_calc_t
--------------------------------^
libmbd.F(74): error #6404: This name does not have a type, and must have an explicit type. [INPUT]
if (.not.allocated(input%atom_types)) allocate(input%atom_types(structure%nions))
-------------------------^
libmbd.F(74): error #6830: The argument of the ALLOCATED intrinsic cannot be a constant or an expression. [INPUT]
if (.not.allocated(input%atom_types)) allocate(input%atom_types(structure%nions))
-------------------------^
libmbd.F(75): error #6830: The argument of the ALLOCATED intrinsic cannot be a constant or an expression. [INPUT]
if (.not.allocated(input%coords)) allocate(input%coords(3,structure%nions))
-------------------------^
libmbd.F(76): error #6830: The argument of the ALLOCATED intrinsic cannot be a constant or an expression. [INPUT]
if (.not.allocated(input%lattice_vectors)) allocate(input%lattice_vectors(3,3))
-------------------------^
libmbd.F(83): error #6303: The assignment operation or the binary expression operation is invalid for the data types of the two operands. [CDUM]
input%method=cdum
----------------------^
libmbd.F(93): error #6303: The assignment operation or the binary expression operation is invalid for the data types of the two operands. [LDUM]
if (ierr==0) input%calculate_forces=ldum
------------------------------------------^
libmbd.F(96): error #6303: The assignment operation or the binary expression operation is invalid for the data types of the two operands. [LDUM]
if (ierr==0) input%calculate_vdw_params_gradients=ldum
--------------------------------------------------------^
libmbd.F(117): error #6303: The assignment operation or the binary expression operation is invalid for the data types of the two operands. [LDUM]
if (ierr==0) input%zero_negative_eigvals=ldum
-----------------------------------------------^
libmbd.F(126): error #6303: The assignment operation or the binary expression operation is invalid for the data types of the two operands. [CDUM]
input%xc=cdum
------------------------^
libmbd.F(183): error #6303: The assignment operation or the binary expression operation is invalid for the data types of the two operands. [CDUM]
input%vdw_params_kind=cdum
-------------------------------^
libmbd.F(187): error #6303: The assignment operation or the binary expression operation is invalid for the data types of the two operands. [ELEMENTS]
input%atom_types(i) = structure%elements(structure%types(i))
-----------------------------------------^
libmbd.F(192): error #6830: The argument of the ALLOCATED intrinsic cannot be a constant or an expression. [INPUT]
if (.not.allocated(input%free_values)) allocate(input%free_values(3,1:t_info%nions))
----------------------------^
libmbd.F(193): error #6366: The shapes of the array expressions do not conform. [INPUT]
input%free_values(1,1:t_info%nions)=rdumvec(1:t_info%nions)
---------^
libmbd.F(198): error #6830: The argument of the ALLOCATED intrinsic cannot be a constant or an expression. [INPUT]
if (.not.allocated(input%free_values)) allocate(input%free_values(3,1:t_info%nions))
----------------------------^
libmbd.F(199): error #6366: The shapes of the array expressions do not conform. [INPUT]
input%free_values(2,1:t_info%nions)=rdumvec(1:t_info%nions)
---------^
libmbd.F(204): error #6830: The argument of the ALLOCATED intrinsic cannot be a constant or an expression. [INPUT]
if (.not.allocated(input%free_values)) allocate(input%free_values(3,1:t_info%nions))
----------------------------^
libmbd.F(205): error #6366: The shapes of the array expressions do not conform. [INPUT]
input%free_values(3,1:t_info%nions)=rdumvec(1:t_info%nions)
---------^
libmbd.F(208): error #6366: The shapes of the array expressions do not conform. [INPUT]
input%coords = matmul(structure%cell,structure%positions)/AuToA
------^
libmbd.F(210): error #6366: The shapes of the array expressions do not conform. [INPUT]
input%lattice_vectors = structure%cell/AuToA
------^
libmbd.F(214): error #6366: The shapes of the array expressions do not conform. [INPUT]
input%k_grid=idum(1:3)
---------^
libmbd.F(216): error #6366: The shapes of the array expressions do not conform. [INPUT]
input%k_grid = [kpoints%nkpx, kpoints%nkpy, kpoints%nkpz]
---------^
libmbd.F(222): error #6303: The assignment operation or the binary expression operation is invalid for the data types of the two operands. [CDUM]
input%parallel_mode=cdum
-----------------------------^
libmbd.F(256): error #6830: The argument of the ALLOCATED intrinsic cannot be a constant or an expression. [INPUT]
if (allocated(input%free_values)) then
-----------------------^
libmbd.F(293): error #6404: This name does not have a type, and must have an explicit type. [CALC]
call calc%init(input)
-----------^
libmbd.f90(356): catastrophic error: Too many errors, exitingDo you have any suggestions on how to proceed?
