CP2K Open Source Molecular Dynamics

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conv [2023/02/24 17:59] – [c003] oschuettconv [2023/11/14 10:38] – [c012] oschuett
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 ===== c001 ===== ===== c001 =====
 ⚠️ ''Found ${statement} with unchecked STAT in "${proc}"'' ⚠️ ''Found ${statement} with unchecked STAT in "${proc}"''
 +
 +✅ Please always check the content of the variable passed to ''STAT='' in the very next statement.
 +
 +----
  
 ===== c002 ===== ===== c002 =====
 ⚠️ ''Module "${mod}" USEd without ONLY clause or not PRIVATE'' ⚠️ ''Module "${mod}" USEd without ONLY clause or not PRIVATE''
 +
 +✅ Please start every Fortran module with ''PRIVATE'' to prevent accidental leakage of symbols.
 +
 +This message can also appear when a module is used without an ''ONLY'' clause. However, in that case the compiler warning ''-Wuse-without-only'' will also be triggered.
 +
 +----
  
 ===== c003 ===== ===== c003 =====
Line 13: Line 23:
 ✅ Please either move the variable initialization to the routine body or add an explicit ''SAVE'' attribute. ✅ Please either move the variable initialization to the routine body or add an explicit ''SAVE'' attribute.
  
-In Fortran, assigning a variable at declaration+In Fortran, assigning a variable at declaration implicitly adds the [[https://www.intel.com/content/www/us/en/develop/documentation/fortran-compiler-oneapi-dev-guide-and-reference/top/language-reference/a-to-z-reference/s-1/save.html|SAVE]] attribute. 
 +As an [[https://www.fortran90.org/src/gotchas.html#variable-initialization-using-initialization-expression|unexpected]] consequence the variable gets persevered across subroutine invocations. In the C programming language these are called static variables.
  
-<code Fortran> +----
-INTEGER :: foo = 0 +
-</code> +
-implicitly adds the [[https://www.intel.com/content/www/us/en/develop/documentation/fortran-compiler-oneapi-dev-guide-and-reference/top/language-reference/a-to-z-reference/s-1/save.html|SAVE]] attribute: +
- +
-<code Fortran> +
-INTEGER, SAVE :: foo = 0 +
-</code> +
-This has the  [[https://www.fortran90.org/src/gotchas.html#variable-initialization-using-initialization-expression|unexpected]] consequence that the variable gets persevered across invocations of the routine. This is equivalent to static variable in the C programming language.+
  
 ===== c004 ===== ===== c004 =====
 ⚠️ ''Symbol "${var}" in procedure "${proc}" is IMPLICIT-TYPE'' ⚠️ ''Symbol "${var}" in procedure "${proc}" is IMPLICIT-TYPE''
 +
 +✅ Please start every Fortran module with ''IMPLICIT NONE'' to disable [[https://www.intel.com/content/www/us/en/develop/documentation/fortran-compiler-oneapi-dev-guide-and-reference/top/language-reference/a-to-z-reference/h-to-i/implicit.html | implicit typing]].
 +
 +----
  
 ===== c005 ===== ===== c005 =====
 ⚠️ ''Symbol "${var}" in procedure "${proc}" is THREADPRIVATE'' ⚠️ ''Symbol "${var}" in procedure "${proc}" is THREADPRIVATE''
 +
 +✅ Please don't use thread-private variables because they break easily.
 +
 +
 +The OpenMP standard guaranteed the persistence of thread-private variables only between consecutive parallel regions and only under very specific conditions. Since any subroutine can open a parallel regions (or might in the future) this construct is very brittle.
 +
 +As a workaround simply allocate an array of size ''omp_get_max_threads()''.
 +
 +----
  
 ===== c006 ===== ===== c006 =====
 ⚠️ ''OMP PARALLEL without DEFAULT(NONE) found in "${proc}"'' ⚠️ ''OMP PARALLEL without DEFAULT(NONE) found in "${proc}"''
 +
 +✅ Please always include ''DEFAULT(NONE)'' when opening an OpenMP parallel region to avoid sharing a variable accidentally.
 +
 +----
  
 ===== c007 ===== ===== c007 =====
 ⚠️ ''Found CALL with NULL() as argument in procedure "${proc}"'' ⚠️ ''Found CALL with NULL() as argument in procedure "${proc}"''
 +
 +----
 +
 +
 +===== c008 =====
 +⚠️ ''Found ASSOCIATE statement inside OMP PARALLEL region in procedure "${proc}"''
 +
 +✅ Please don't use [[https://www.intel.com/content/www/us/en/develop/documentation/fortran-compiler-oneapi-dev-guide-and-reference/top/language-reference/a-to-z-reference/a-to-b/associate.html|ASSOCIATE]] inside an OpenMP parallel region because some compilers get it wrong.
 +
 +See [[https://github.com/cp2k/cp2k/issues/2668#issuecomment-1464056199|#2668]] for details.
 +
 +----
  
 ===== c012 ===== ===== c012 =====
 ⚠️ ''Found WRITE statement with hardcoded unit in "${proc}"'' ⚠️ ''Found WRITE statement with hardcoded unit in "${proc}"''
 +
 +✅ Please use a [[dev:printkey]] instead of writing to stdout directly. They let users [[printkey|control]]  the verbosity of the output.
 +
 +----
  
 ===== c013 ===== ===== c013 =====
 ⚠️ ''Found DEALLOCATE with STAT argument in "${proc}"'' ⚠️ ''Found DEALLOCATE with STAT argument in "${proc}"''
 +
 +✅ Please don't ''STAT='' to ''DEALLOCATE'' to ensure that the program stops after a failure.
 +
 +A failed deallocation is always indicative of a bug (e.g. double free or segmentation fault) and the program should not continue afterwards.
 +
 +----
  
 ===== c014 ===== ===== c014 =====
 ⚠️ ''Found FLOAT in "${proc}"'' ⚠️ ''Found FLOAT in "${proc}"''
 +
 +----
  
 ===== c015 ===== ===== c015 =====
 ⚠️ ''Found lossy conversion ${m.group(1)} without KIND argument in "${proc}"'' ⚠️ ''Found lossy conversion ${m.group(1)} without KIND argument in "${proc}"''
 +
 +----
  
 ===== c016 ===== ===== c016 =====
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 <code Fortran> <code Fortran>
 TYPE foo_type TYPE foo_type
 +   ! Primitive types.
    INTEGER                             :: my_int     = -1    INTEGER                             :: my_int     = -1
    REAL(dp)                            :: my_real    = 0.0_dp    REAL(dp)                            :: my_real    = 0.0_dp
    LOGICAL                             :: my_logical = .FALSE.    LOGICAL                             :: my_logical = .FALSE.
    CHARACTER(LEN=42)                   :: my_string  = ""    CHARACTER(LEN=42)                   :: my_string  = ""
-   TYPE(bar_type)                      :: my_nested  = bar_type() +   REAL(dp), DIMENSION(3)              :: my_array   = [1.0_dp, 2.0_dp, 3.0_dp]
-   REAL(dp), DIMENSION(3,3)            :: my_array   = 0.0_dp +
-   REAL(dp), DIMENSION(:), POINTER     :: my_pointer => NULL() +
-   REAL(dp), DIMENSION(:), ALLOCATABLE :: my_alloc  ! Automatically initialized +
-END TYPE foo_type+
  
-TYPE bar_type +   ! Arrays can also be initialized via broadcasting of a scalar. 
-   INTEGER                             :: my_int     = -1 +   REAL(dp), DIMENSION(3)              :: my_array2   = 0.0_dp 
-END TYPE bar_type+       
 +   ! Pointers should be nullified. 
 +   REAL(dp), DIMENSION(:), POINTER     :: my_pointer1 => NULL() 
 +   TYPE(bar_type), POINTER             :: my_pointer2 => NULL() 
 +    
 +   ! Derived types can be initialized through their constructor. 
 +   TYPE(bar_type)                      :: my_derived  = bar_type() 
 + 
 +   ! Allocatables get automatically nullified. 
 +   REAL(dp), DIMENSION(:), ALLOCATABLE :: my_alloc 
 +    
 +   ! Allocatables of derived types get auto initialized upon allocation. 
 +   TYPE(bar_type), ALLOCATABLE         :: my_derived_alloc 
 +END TYPE foo_type
 </code> </code>
  
 +----
  
 ===== c101 ===== ===== c101 =====
Line 77: Line 134:
 ✅ Please don't call ''cp_fm_gemm'' directly, but instead use ''parallel_gemm'' from [[src>src/parallel_gemm_api.F]]. ✅ Please don't call ''cp_fm_gemm'' directly, but instead use ''parallel_gemm'' from [[src>src/parallel_gemm_api.F]].
 It allows for [[inp>GLOBAL/FM#TYPE_OF_MATRIX_MULTIPLICATION|switching]] between different implementation - in particular ScaLAPACK and [[https://github.com/eth-cscs/COSMA|COSMA]]. It allows for [[inp>GLOBAL/FM#TYPE_OF_MATRIX_MULTIPLICATION|switching]] between different implementation - in particular ScaLAPACK and [[https://github.com/eth-cscs/COSMA|COSMA]].
 +
 +----
  
 ===== c102 ===== ===== c102 =====
Line 82: Line 141:
  
 ✅ Please don't call ''m_abort'' directly, but instead use the [[dev:error_handling|error handling]] macro ''CPABORT("message")''. ✅ Please don't call ''m_abort'' directly, but instead use the [[dev:error_handling|error handling]] macro ''CPABORT("message")''.
 +
 +----
  
 ===== c103 ===== ===== c103 =====
Line 87: Line 148:
  
 ✅ Please don't call ''mp_abort'' directly, but instead use the [[dev:error_handling|error handling]] macro ''CPABORT("message")''. ✅ Please don't call ''mp_abort'' directly, but instead use the [[dev:error_handling|error handling]] macro ''CPABORT("message")''.
 +
 +----
  
 ===== c104 ===== ===== c104 =====
Line 92: Line 155:
  
 ✅ Please don't call ''RANDOM_NUMBER'', but instead use [[src>src/common/parallel_rng_types.F]]. ✅ Please don't call ''RANDOM_NUMBER'', but instead use [[src>src/common/parallel_rng_types.F]].
 +
 +----
  
 ===== c105 ===== ===== c105 =====
Line 97: Line 162:
  
 ✅ Please don't call ''RANDOM_SEED'', but instead use [[src>src/common/parallel_rng_types.F]]. ✅ Please don't call ''RANDOM_SEED'', but instead use [[src>src/common/parallel_rng_types.F]].
 +
 +----
 +
 +===== c106 =====
 +⚠️ ''Found CALL EXECUTE_COMMAND_LINE in procedure "${proc}"''
 +
 +✅ Please don't call ''EXECUTE_COMMAND_LINE'', but instead use a workflow engine like  [[https://www.aiida.net|AiiDA]].
 +
 +----
 +
  
 ===== c201 ===== ===== c201 =====
Line 102: Line 177:
  
 ✅ Please don't use the ''GOTO'' statement because it's [[doi>10.1145/362929.362947 | harmful]] and [[http://xkcd.com/292/ | dangerous]]. ✅ Please don't use the ''GOTO'' statement because it's [[doi>10.1145/362929.362947 | harmful]] and [[http://xkcd.com/292/ | dangerous]].
 +
 +----
  
 ===== c202 ===== ===== c202 =====
Line 107: Line 184:
  
 ✅ Please don't use the ''FORALL'' statement because it's deprecated since Fortran 2018. ✅ Please don't use the ''FORALL'' statement because it's deprecated since Fortran 2018.
 +
 +----
  
 ===== c203 ===== ===== c203 =====
Line 112: Line 191:
  
 ✅ Please don't call ''OPEN'' directly, but instead use the wrappers from [[src>src/common/cp_files.F]]. ✅ Please don't call ''OPEN'' directly, but instead use the wrappers from [[src>src/common/cp_files.F]].
 +
 +----
  
 ===== c204 ===== ===== c204 =====
Line 117: Line 198:
  
 ✅ Please don't call ''CLOSE'' directly, but instead use the wrappers from [[src>src/common/cp_files.F]]. ✅ Please don't call ''CLOSE'' directly, but instead use the wrappers from [[src>src/common/cp_files.F]].
 +
 +----
  
 ===== c205 ===== ===== c205 =====
Line 122: Line 205:
  
 ✅ Please don't call ''STOP'' directly, but instead use the [[dev:error_handling|error handling]] macro ''CPABORT("message")''. ✅ Please don't call ''STOP'' directly, but instead use the [[dev:error_handling|error handling]] macro ''CPABORT("message")''.
 +
 +----
  
conv.txt · Last modified: 2023/11/14 10:49 by oschuett