Add in-source Tracy profiler

CMakeLists.txt

@@ -17,6 +17,7 @@
 cmake_minimum_required(VERSION 3.17)
 option(WITH_OBJECT "To build using object library" TRUE)
 option(INSTALL_MODULES "Install Fortran module files to include directory." FALSE)
+option(WITH_TRACY "Add low-latency runtime profiler" FALSE)
 
 # Buggy CMake versions
 if (CMAKE_VERSION VERSION_GREATER_EQUAL 3.27.0 AND CMAKE_VERSION VERSION_LESS 3.28.0)
@@ -29,6 +30,9 @@ project(
   VERSION "6.7.1" 
   LANGUAGES "C" "Fortran"
 )
+if(WITH_TRACY)
+  enable_language(CXX)
+endif()
 
 enable_testing()
 
@@ -58,6 +62,25 @@ if(NOT TARGET "test-drive::test-drive")
   find_package("test-drive" REQUIRED)
 endif()
 
+if(WITH_TRACY)
+  option(TRACY_Fortran "" ON)
+  option(TRACY_DELAYED_INIT "" ON)
+  option(TRACY_MANUAL_LIFETIME "" ON)
+  option(TRACY_NO_FRAME_IMAGE "" ON)
+
+  FetchContent_Declare(
+    tracy
+    GIT_REPOSITORY https://github.com/wolfpld/tracy.git
+    GIT_TAG        master
+    GIT_SHALLOW    TRUE
+    GIT_PROGRESS   TRUE
+  )
+
+  FetchContent_MakeAvailable(tracy)
+
+  add_compile_definitions(WITH_TRACY)
+endif()
+
 # Sources: initialize program sources (prog) and library sources (srcs) empty
 set(prog)
 set(srcs)
@@ -107,6 +130,8 @@ if(WITH_OBJECT)
       "mctc-lib::mctc-lib"
       "$<$<BOOL:${WITH_CPCMX}>:cpcmx::cpcmx>"
       "$<$<BOOL:${WITH_TBLITE}>:tblite::tblite>"
+      "$<$<BOOL:${WITH_TRACY}>:TracyClient>"
+      "$<$<BOOL:${WITH_TRACY}>:TracyClientF90>"
       "$<$<BOOL:${WITH_OpenMP}>:OpenMP::OpenMP_Fortran>"
    )
 
@@ -149,7 +174,9 @@ target_link_libraries(
    "$<$<BOOL:${WITH_OpenMP}>:OpenMP::OpenMP_Fortran>"
    "mctc-lib::mctc-lib"
    "$<$<BOOL:${WITH_CPCMX}>:cpcmx::cpcmx>"
-   $<$<BOOL:${WITH_TBLITE}>:tblite::tblite>
+   "$<$<BOOL:${WITH_TBLITE}>:tblite::tblite>"
+   "$<$<BOOL:${WITH_TRACY}>:TracyClient>"
+   "$<$<BOOL:${WITH_TRACY}>:TracyClientF90>"
 )
 
 set_target_properties(
@@ -190,6 +217,8 @@ if (WITH_OBJECT)
       "mctc-lib::mctc-lib"
       "$<$<BOOL:${WITH_CPCMX}>:cpcmx::cpcmx>"
       "$<$<BOOL:${WITH_TBLITE}>:tblite::tblite>"
+      "$<$<BOOL:${WITH_TRACY}>:TracyClient>"
+      "$<$<BOOL:${WITH_TRACY}>:TracyClientF90>"
    )
 
    set_target_properties(
@@ -232,6 +261,7 @@ set_target_properties(
   Fortran_MODULE_DIRECTORY ${PROJECT_BINARY_DIR}/include
   RUNTIME_OUTPUT_DIRECTORY ${PROJECT_BINARY_DIR}
   OUTPUT_NAME "${PROJECT_NAME}"
+  LINKER_LANGUAGE Fortran
 )
 
 target_include_directories(

src/CMakeLists.txt

@@ -78,7 +78,7 @@ list(APPEND srcs
   "${dir}/foden.f90"
   "${dir}/fragment.f90"
   "${dir}/generate_wsc.f90"
-  "${dir}/geoopt_driver.f90"
+  "${dir}/geoopt_driver.F90"
   "${dir}/geosum.f90"
   "${dir}/getkopt.f90"
   "${dir}/getname.f90"
@@ -108,11 +108,11 @@ list(APPEND srcs
   "${dir}/mdoptim.f90"
   "${dir}/metadynamic.f90"
   "${dir}/modef.f90"
-  "${dir}/model_hessian.f90"
+  "${dir}/model_hessian.F90"
   "${dir}/neighbor.f90"
   "${dir}/onetri.f90"
   "${dir}/oniom.f90"
-  "${dir}/optimizer.f90"
+  "${dir}/optimizer.F90"
   "${dir}/pbc.f90"
   "${dir}/pbc_tools.f90"
   "${dir}/peeq_module.f90"
@@ -121,7 +121,7 @@ list(APPEND srcs
   "${dir}/printmold.f90"
   "${dir}/printout.f90"
   "${dir}/prmat.f90"
-  "${dir}/pseudodiag.f90"
+  "${dir}/pseudodiag.F90"
   "${dir}/qpot.f90"
   "${dir}/qsort.f90"
   "${dir}/rdcoord2.f90"
@@ -135,7 +135,7 @@ list(APPEND srcs
   "${dir}/rmsd.f90"
   "${dir}/scan_driver.f90"
   "${dir}/scanparam.f90"
-  "${dir}/scc_core.f90"
+  "${dir}/scc_core.F90"
   "${dir}/scf_module.F90"
   "${dir}/screening.f90"
   "${dir}/set_module.f90"
@@ -153,6 +153,7 @@ list(APPEND srcs
   "${dir}/thermo.f90"
   "${dir}/timing.f90"
   "${dir}/topology.f90"
+  "${dir}/tracying.F90"
   "${dir}/vertical.f90"
   "${dir}/wrbas.f90"
   "${dir}/wrgbw.f90"

src/aespot.F90

@@ -32,6 +32,7 @@ module xtb_aespot
 ! ndp,nqp          : number of elements to be computed in Fock matrix with X-dip and X-qpole terms
 ! matdlst,matqlst  : index list, to which AO, the ndp/nqp potential terms refer to
 subroutine setdqlist(nao,ndp,nqp,thr,dpint,qpint,matdlst,matqlst)
+   use xtb_tracying
    implicit none
    integer, intent(in)    :: nao
    integer, intent(inout) :: ndp,nqp
@@ -46,6 +47,10 @@ subroutine setdqlist(nao,ndp,nqp,thr,dpint,qpint,matdlst,matqlst)
 
    integer i,j,k,l,m,ii,jj,ll,kk,mq,md,ij
 
+   type(xtb_zone) :: zone
+
+   if (do_tracying) call zone%start("src/aespot.F90", "setdqlist", __LINE__, color=TracyColors%OliveDrab1)
+
    ! INFO: this threshold must be slightly larger than max(0,thr2),
    !       where thr2 is the one used in screening in routine aesdqint
    thr2 = thr*1.0d-2 ! we compare squared int-elements
@@ -82,6 +87,7 @@ subroutine setdqlist(nao,ndp,nqp,thr,dpint,qpint,matdlst,matqlst)
    enddo
    ndp = md
    nqp = mq
+
 end subroutine setdqlist
 
 ! scalecamm: scale all anisotropic CAMMs by element-specific parameters
@@ -134,6 +140,7 @@ end subroutine unscalecamm
 ! dipm(3,nat)      : cumulative atomic dipole moments (x,y,z)
 ! qp(6,nat)        : traceless(!) cumulative atomic quadrupole moments (xx,xy,yy,xz,yz,zz)
 subroutine mmompop(nat,nao,aoat2,xyz,p,s,dpint,qpint,dipm,qp)
+   use xtb_tracying
    implicit none
    integer, intent(in) :: nao,nat,aoat2(:)
    real(wp), intent(in) :: s(:, :)
@@ -144,6 +151,9 @@ subroutine mmompop(nat,nao,aoat2,xyz,p,s,dpint,qpint,dipm,qp)
    real(wp), intent(out):: dipm(:, :)
    real(wp), intent(out):: qp(:, :)
 
+   type(xtb_zone) :: zone
+   if (do_tracying) call zone%start("src/aespot.F90", "mmompop", __LINE__, color=TracyColors%OliveDrab1)
+
 #ifdef XTB_GPU
    call mmompop_gpu(nat,nao,aoat2,xyz,p,s,dpint,qpint,dipm,qp)
 #else
@@ -401,6 +411,7 @@ subroutine mmompop_cpu(nat,nao,aoat2,xyz,p,s,dpint,qpint,dipm,qp)
    enddo
 
 end subroutine mmompop_cpu
+
 end subroutine mmompop
 
 
@@ -416,6 +427,7 @@ end subroutine mmompop
 ! e           : E_AES
 subroutine aniso_electro(aesData,nat,at,xyz,q,dipm,qp,gab3,gab5,e,epol)
    use xtb_lin, only : lin
+   use xtb_tracying
    implicit none
    class(TMultipoleData), intent(in) :: aesData
    integer, intent(in) :: nat,at(:)
@@ -428,6 +440,10 @@ subroutine aniso_electro(aesData,nat,at,xyz,q,dipm,qp,gab3,gab5,e,epol)
    real(wp), intent(in) :: gab3(:,:),gab5(:,:)
    real(wp), intent(in) :: dipm(:,:),qp(:,:)
 
+   type(xtb_zone) :: zone
+
+   if (do_tracying) call zone%start("src/aespot.F90", "aniso_electro", __LINE__, color=TracyColors%OliveDrab1)
+
 #ifdef XTB_GPU
    call aniso_electro_gpu(aesData,nat,at,xyz,q,dipm,qp,gab3,gab5,e,epol)
 #else
@@ -541,7 +557,6 @@ subroutine aniso_electro_gpu(aesData,nat,at,xyz,q,dipm,qp,gab3,gab5,e,epol)
    ! acc& at, xyz, q, dipm, qp, gab3, gab5)
 end subroutine aniso_electro_gpu
 
-
 subroutine aniso_electro_cpu(aesData,nat,at,xyz,q,dipm,qp,gab3,gab5,e,epol)
 
    implicit none
@@ -651,6 +666,7 @@ end subroutine aniso_electro
 ! vq(6,nat)        : quadrupole proportional potential
 subroutine fockelectro(nat,nao,aoat2,p,s,dpint,qpint,vs,vd,vq,e)
    use xtb_lin, only : lin
+   use xtb_tracying
    implicit none
    integer, intent(in) :: nat,nao,aoat2(nao)
    real(wp), intent(in) :: dpint(3,nao,nao),s(nao,nao)
@@ -659,6 +675,11 @@ subroutine fockelectro(nat,nao,aoat2,p,s,dpint,qpint,vs,vd,vq,e)
    real(wp), intent(out) :: e
    real(wp) eaes,pji,fji
    integer i,j,k,l,ii,jj,ij,kl,kj
+
+   type(xtb_zone) :: zone
+
+   if (do_tracying) call zone%start("src/aespot.F90", "fockelectro", __LINE__, color=TracyColors%OliveDrab1)
+
    ! CAMM
    eaes = 0.0_wp
    ij = 0
@@ -682,6 +703,7 @@ subroutine fockelectro(nat,nao,aoat2,p,s,dpint,qpint,vs,vd,vq,e)
    eaes = 0.250_wp*eaes
    !      write(*,*) 'EAES',eaes
    e = eaes
+
 end subroutine fockelectro
 
 
@@ -702,6 +724,7 @@ end subroutine fockelectro
 ! vq(6,nat)   : qpole-int proportional potential from all atoms acting on atom i
 subroutine setvsdq(aesData,nat,at,xyz,q,dipm,qp,gab3,gab5,vs,vd,vq)
    use xtb_lin, only : lin
+   use xtb_tracying
    implicit none
    class(TMultipoleData), intent(in) :: aesData
    integer, intent(in) :: nat,at(:)
@@ -714,6 +737,10 @@ subroutine setvsdq(aesData,nat,at,xyz,q,dipm,qp,gab3,gab5,vs,vd,vq)
    real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5
    real(wp) qs1,qs2
    integer i,j,k,l1,l2,ll,m,mx,ki,kj
+
+   type(xtb_zone) :: zone
+   if (do_tracying) call zone%start("src/aespot.F90", "setvsdq", __LINE__, color=TracyColors%OliveDrab1)
+
    vs = 0.0_wp
    vd = 0.0_wp
    vq = 0.0_wp
@@ -836,6 +863,7 @@ end subroutine setvsdq
 ! vq(6,nat)   : qpole-int proportional potential from all atoms acting on atom i
 subroutine setdvsdq(aesData,nat,at,xyz,q,dipm,qp,gab3,gab5,vs,vd,vq)
    use xtb_lin, only : lin
+   use xtb_tracying
    implicit none
    class(TMultipoleData), intent(in) :: aesData
    integer, intent(in) :: nat,at(:)
@@ -848,6 +876,10 @@ subroutine setdvsdq(aesData,nat,at,xyz,q,dipm,qp,gab3,gab5,vs,vd,vq)
    real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5
    real(wp) qs1,qs2
    integer i,j,k,l1,l2,ll,m,mx,ki,kj
+
+   type(xtb_zone) :: zone
+   if (do_tracying) call zone%start("src/aespot.F90", "setdvsdq", __LINE__, color=TracyColors%OliveDrab1)
+
    vs = 0.0_wp
    vd = 0.0_wp
    vq = 0.0_wp
@@ -936,13 +968,18 @@ end subroutine setdvsdq
 subroutine molmom(iunit,n,xyz,q,dipm,qp,dip,d3)
    use xtb_mctc_convert
    use xtb_lin, only : lin
+   use xtb_tracying
    implicit none
    integer, intent(in) :: iunit
    integer, intent(in) :: n
    real(wp), intent(in)  :: xyz(:,:),q(:),dipm(:,:),qp(:,:)
    real(wp), intent(out) :: dip,d3(:)
    real(wp) rr1(3),rr2(3),tma(6),tmb(6),tmc(6),dum
    integer i,j,k,l
+
+   type(xtb_zone) :: zone
+   if (do_tracying) call zone%start("src/aespot.F90", "molmom", __LINE__, color=TracyColors%OliveDrab1)
+
    rr1 = 0.0_wp
    rr2 = 0.0_wp
    write(iunit,'(a)')
@@ -1046,6 +1083,7 @@ end subroutine molqdip
 subroutine aniso_grad(nat,at,xyz,q,dipm,qp,kdmp3,kdmp5, &
       & radcn,dcn,gab3,gab5,g)
    use xtb_lin, only : lin
+   use xtb_tracying
    !gab3 Hellmann-Feynman terms correct, shift terms to be tested yet
    implicit none
    integer, intent(in)   :: nat,at(:)
@@ -1059,6 +1097,10 @@ subroutine aniso_grad(nat,at,xyz,q,dipm,qp,kdmp3,kdmp5, &
    real(wp) dgab3,dgab5,damp1,damp2,ddamp,qs2
 
    integer i,j,k,l,m,ki,kj,kl
+
+   type(xtb_zone) :: zone
+   if (do_tracying) call zone%start("src/aespot.F90", "aniso_grad", __LINE__, color=TracyColors%OliveDrab1)
+
    do i = 1,nat
       q1 = q(i)
       rr(1:3) = xyz(1:3,i)
@@ -1138,6 +1180,7 @@ subroutine aniso_grad(nat,at,xyz,q,dipm,qp,kdmp3,kdmp5, &
       g(:,:) = g-tmp2*dcn(:,:,i)
 
    enddo
+
 end subroutine aniso_grad
 
 
@@ -1193,6 +1236,7 @@ end subroutine checkspars
 
 ! zero-damped gab
 subroutine mmomgabzero(nat,at,xyz,kdmp3,kdmp5,radcn,gab3,gab5)
+   use xtb_tracying
    implicit none
    integer, intent(in) :: nat,at(:)
    real(wp), intent(in)  ::  xyz(:,:),radcn(:)
@@ -1203,6 +1247,9 @@ subroutine mmomgabzero(nat,at,xyz,kdmp3,kdmp5,radcn,gab3,gab5)
    real(wp) tmp1,tmp2,rr(3)
    integer i,j,k,l,lin
 
+   type(xtb_zone) :: zone
+   if (do_tracying) call zone%start("src/aespot.F90", "mmomgabzero", __LINE__, color=TracyColors%OliveDrab1)
+
    !!!!!!! set up damped Coulomb operators for multipole interactions
    gab3 = 0.0_wp ! for r**-2 decaying q-dip term
    gab5 = 0.0_wp ! for r**-3 decaying terms (q-qpol,dip-dip)