LSDalton1.2 Cannot Be Built on macOS Sierra10.12.2

[xiongyan21]

Dear All
Something is really wrong, because the sequential build of LSDalton1.2 on macOS Sierra10.12.2, with GCC6.2.0, mpich3.2_2, Xcode8.0 and Cmake3.7.1, encounters the following errors
...
.../lsdalton/src/deccc/rimp2.F90:170:14:

type(c_ptr), target :: handle_cptr
1
Error: Type name 'c_ptr' at (1) is ambiguous
.../lsdalton/src/deccc/rimp2.F90:171:14:

type(c_ptr) :: cublas_handle
1
Error: Type name 'c_ptr' at (1) is ambiguous
.../lsdalton/src/deccc/rimp2.F90:3211:14:

type(c_ptr) :: cublas_handle
1
Error: Type name 'c_ptr' at (1) is ambiguous
.../lsdalton/src/deccc/rimp2.F90:1055:108:

& int((i8*K)*M,kind=8),int(K*(N*i8),kind=8),int(M*(N*i8),kind=8),async_id,cublas_handle)
1
Error: Symbol 'cublas_handle' at (1) has no IMPLICIT type
make[3]: *** [CMakeFiles/declib.dir/src/deccc/rimp2.F90.o] Error 1
make[2]: *** [CMakeFiles/declib.dir/src/deccc/rimp2.F90.o.provides] Error 2
make[2]: *** Waiting for unfinished jobs....
make[1]: *** [CMakeFiles/declib.dir/all] Error 2
make: *** [all] Error 2


What should I do?
Very Best Regards!

[tkjaer]

The fix is (the "+" mark added lines):

Code: Select all

Author: Radovan Bast <bast@users.noreply.github.com>
Date:   Thu Aug 4 15:43:07 2016 +0200

    restore compilation with gcc 6.1.1; fixes #53

diff --git a/src/deccc/rimp2.F90 b/src/deccc/rimp2.F90
index 65c4cbf..14f7bff 100644
--- a/src/deccc/rimp2.F90
+++ b/src/deccc/rimp2.F90
@@ -102,6 +102,7 @@ end subroutine decnp_RIMP2_integrals_and_amplitudes
 subroutine RIMP2_integrals_and_amplitudes(MyFragment,&
       & goccEOS, toccEOS,gvirtEOS, tvirtEOS, djik,blad)
 
+   use iso_c_binding, only: c_ptr
    implicit none
    !> Atomic fragment (or pair fragment)
    type(decfrag), intent(inout) :: MyFragment
@@ -2445,6 +2446,7 @@ end subroutine BuildEosArrayVirt
 !> \author Thomas Kjaergaard
 !> \date Marts 2016
 subroutine SOSRIMP2_energy(MyFragment)
+   use iso_c_binding, only: c_ptr
    implicit none
    !> Atomic fragment (or pair fragment)
    type(decfrag), intent(inout) :: MyFragment
@@ -4199,6 +4201,7 @@ end subroutine BuildTampLaplaceCPU
 !> \author Thomas Kjaergaard
 !> \date August 2015
 subroutine RIMP2F12_Ccoupling_energy(MyFragment,EnergyF12Ccoupling,Fragment1,Fragment2)
+   use iso_c_binding, only: c_ptr
    implicit none
    !> Atomic fragment (or pair fragment)
    type(decfrag), intent(inout) :: MyFragment
@@ -5066,6 +5069,7 @@ end subroutine RIMP2F12_EnergyCont
 !> \author Thomas Kjaergaard
 !> \date 2015
 subroutine PerformAuxReduction(MyFragment)
+   use iso_c_binding, only: c_ptr
    implicit none
    !> Atomic fragment (or pair fragment)
    type(decfrag), intent(inout) :: MyFragment
@@ -5656,6 +5660,7 @@ end subroutine PerformAuxReduction
 subroutine BuildLTRIMP2OccModifiedFitCoeff(NBA,noccOut,nvirt,nvirt8,nLaplace,Ctmp2,use_bg_buf,&
      & UseGPU,nocc,nocc8,Calpha,TauOcc,UoccT,UoccEOST,TauVirt,UvirtT,async_id,cublas_handle,&
      & CtmpTmpArray,CtmpIn)
+  use iso_c_binding, only: c_ptr
   implicit none
   integer,intent(in) :: NBA,noccOut,nvirt,nLaplace,nocc
   integer(kind=8),intent(in) :: nvirt8,nocc8
@@ -5775,6 +5780,7 @@ end subroutine BuildLTRIMP2OccModifiedFitCoeff
 !> \date 2016
 subroutine BuildRIMP2OccFitCoeff(NBA,noccOut,nvirt,CalphaOut,use_bg_buf,&
      & UseGPU,nocc,Calpha,UoccEOST,UvirtT,async_id,cublas_handle)
+  use iso_c_binding, only: c_ptr
   implicit none
   integer,intent(in) :: NBA,noccOut,nvirt,nocc
   real(realk),intent(in) :: Calpha(NBA*nvirt*i8*nocc) 
@@ -5851,6 +5857,7 @@ end subroutine BuildRIMP2OccFitCoeff
 subroutine BuildLTRIMP2VirtModifiedFitCoeff(NBA,nocc,nvirtOut,nvirt8,nLaplace,Ctmp2,use_bg_buf,&
      & UseGPU,nvirt,nocc8,Calpha,TauOcc,UoccT,TauVirt,UvirtT,UvirtEOST,async_id,cublas_handle,&
      & CtmpTmpArray,CtmpIn)
+  use iso_c_binding, only: c_ptr
   implicit none
   integer,intent(in) :: NBA,nocc,nvirtOut,nLaplace,nvirt
   integer(kind=8),intent(in) :: nvirt8,nocc8
@@ -5965,6 +5972,7 @@ end subroutine BuildLTRIMP2VirtModifiedFitCoeff
 subroutine BuildRIMP2VirtFitCoeff(NBA,nvirt,nvirtOut,Calpha3,use_bg_buf,&
      & UseGPU,nocc,Calpha,UoccT,UvirtEOST,async_id,cublas_handle)
 
+  use iso_c_binding, only: c_ptr
   implicit none
   integer,intent(in) :: NBA,nocc,nvirtOut,nvirt
   real(realk),intent(in) :: Calpha(NBA*nvirt*i8*nocc) 
@@ -6431,6 +6439,7 @@ end subroutine CalcEnergyCOSmpiPairVirt
 subroutine CalcEnergyCos(nLaplace,nvirt,noccOut,Ctmp2,Calpha3,mynum,numnodes,&
      & CollaborateWithSlaves,NBA,use_bg_buf,UseGPU,async_id,cublas_handle,&
      & PairW,EnergyCos,nbasisAux,laplaceW)
+  use iso_c_binding, only: c_ptr
   implicit none
   !> number of auxiliary basis functions
   integer,intent(in) :: nbasisAux
@@ -6569,6 +6578,7 @@ end subroutine CalcEnergyCos
 subroutine ConstructWalphabetaAuxRed(Walphabeta,nbasisAux,nLaplace,nvirt,noccOut,&
      & Ctmp2,Calpha3,mynum,numnodes,CollaborateWithSlaves,NBA,use_bg_buf,UseGPU,&
      & async_id,cublas_handle,PairW,TensorTiling3C)
+  use iso_c_binding, only: c_ptr
   implicit none
   !> number of auxiliary basis functions
   integer,intent(in) :: nbasisAux
@@ -6858,6 +6868,7 @@ end subroutine PlugWtmpIntoWfullMPI
 !> \date 2016
 subroutine ConstructWalphabetaAuxRedOwn(Wtmp,NBA,nLaplace,nvirt,nocc,&
      & Ctmp2,Calpha3,UseGPU,async_id,cublas_handle,PairW)
+  use iso_c_binding, only: c_ptr
   implicit none
   !> number of auxiliary basis functions assigned to this node
   integer,intent(in) :: NBA
@@ -6927,6 +6938,7 @@ end subroutine ConstructWalphabetaAuxRedOwn
 !> \date 2016
 subroutine ConstructWalphabetaAuxRedOwnPair(Wtmp,NBA,nLaplace,nvirt,nocc,&
      & Ctmp2,Calpha3,UseGPU,async_id,cublas_handle,DoEosP)
+  use iso_c_binding, only: c_ptr
   implicit none
   !> number of auxiliary basis functions assigned to this node
   integer,intent(in) :: NBA
@@ -6996,6 +7008,7 @@ end subroutine ConstructWalphabetaAuxRedOwnPair
 !> \date 2016
 subroutine ConstructWalphabetaAuxRedMPI(Wtmp,NBA,nLaplace,nvirt,nocc,&
      & Ctmp2,Cmpi,NBAmpi,UseGPU,async_id,cublas_handle,PairW)
+  use iso_c_binding, only: c_ptr
   implicit none
   !> number of auxiliary basis functions assigned to this node
   integer,intent(in) :: NBA
@@ -7064,6 +7077,7 @@ end subroutine ConstructWalphabetaAuxRedMPI
 !> \date 2016
 subroutine ConstructWalphabetaAuxRedMPIpair(Wtmp,NBA,nLaplace,nvirt,nocc,&
      & Ctmp2,Cmpi,NBAmpi,UseGPU,async_id,cublas_handle,DoEosP)
+  use iso_c_binding, only: c_ptr
   implicit none
   !> number of auxiliary basis functions assigned to this node
   integer,intent(in) :: NBA

[xiongyan21]

Dear Prof. Kjaergaard
Where is subroutine BuildEosArrayVirt?
I cannot find this subroutine in /src/deccc/rimp2.F90.

There are also no subroutines called subroutine PerformAuxReduction ...

Are they in the development edition of LSDalton1.2?

Thank you very much for your advice.

Very Best Regards!

[xiongyan21]

Dear Prof. Kjaergaard

I have added this suggested by you into two places, and am glad to see a sequential compilation of LSDalton1.2 ending with the following in the bash
Built target lsdalton.x

With the original parameters and using ctest -j4, all the test can pass except the following

228 - dectests/snoopmp2 (Failed)
229 - dectests/snoopmp2_ghost (Failed)
230 - dectests/snooprimp2f12 (Failed)
272 - dectests/decccsd_restart (Failed)
273 - dectests/decmp2_restart (Failed)
278 - dectests/rpa_rsh (Failed)
279 - dectests/decrpa_rsh (Failed)
280 - dectests/ccsd_exci_right (Failed)
281 - dectests/ccsd_exci_left (Failed)


Very Best Regards!

[tkjaer]

year my post used a development version. Glad you made it work.

Concerning the failing dectestcases.

It looks like you compiled using MPI ? Did you set the environmental variable

export DALTON_NUM_MPI_PROCS=2

The MPI version of DEC is only properly tested if you use more than 1 node.

So if you have not set the DALTON_NUM_MPI_PROCS it will fail.

[xiongyan21]

Dear Prof. Kjaergaard
I did not use MPI for the compilation this time, because previously it failed, and I posted the failure on the forum.
When it is convenient, I will retry the MPI compilation.
I also posted on the forum the changes of some parameters of the inputs of the unsuccessful tests to make them pass.

Very Best Regards!

[tkjaer]

Sorry I have not seen nor could I find such a posting.

[xiongyan21]

Dear Prof. Kjaergaard

The two topics are all in installing Dalton:
1. MPI Compilation of LSDALTON in DALTON2015.1 Failed
2.Compilation of LSDALTON1.0 on OS X EI Capitan 10.11.2 Passes

Very Best Regards!

[taylor]

I am not an LSDalton developer, nor even an expert. But I don't understand what you are trying to tell us here.

Do you have a problem with the current version of the code (not 2015!) on your current platform? If you do, I think only someone with that same software stack will be able to help, and many of us (and I have already said I never build on the Mac, because we have our own Linux cluster and this is far more satisfactory than using my laptop, which I need for other things and certainly would not use for any production calculations!) do not upgrade to, as I called it, the latest-and-greatest version of anything. In my experience, which goes back to Algol on an English Electric KDF-9 in 1970 as a first-year undergraduate, one should stay well clear of the most recent software releases. Even commercial ones, let alone freeware. Jan Almloef and I once sat up until 0400 at my place in San Jose trying to figure out what had "gone wrong" with the integral code, which had been working fine until we recompiled it. The problem was that Cray had broken their own compiler, which the computer centre had upgraded to that afternoon...

I thought from your earlier posting you now had things working properly? If things are not, more information is always helpful, but I doubt that people will be willing to upgrade (at least on a real, as opposed to virtual, platform) simply to help debug a problem.

Best regards
Pete

[xiongyan21]

Dear Prof. Taylor

The current topic is related to LSDalton1.2, the latest version, and I voluntarily upgraded the operating system on my MAC, not a laptop.

Please excuse me for my poor memory about the versions of LSDalton in my previous topics, which might be caused by I am a little busy.

[xiongyan21]

Dear Prof. Kjaergaard

After MPI and BALSOPT had been exported, LSDalton was successfully parallely built, but the following dectests failed using ctest -j4
210 - dectests/decmp2_energy (Failed)
211 - dectests/decmp2_density (Failed)
212 - dectests/decmp2_gradient (Failed)
213 - dectests/decmp2_geoopt (Failed)
224 - dectests/decrimp2 (Failed)
225 - dectests/decrimp2_density (Failed)
226 - dectests/decrimp2_gradient (Failed)
227 - dectests/decrimp2laplace (Failed)
228 - dectests/snoopmp2 (Failed)
229 - dectests/snoopmp2_ghost (Failed)
230 - dectests/snooprimp2f12 (Failed)
232 - dectests/decmp2_gradient_debug (Failed)
234 - dectests/decmp2_counterpoise (Failed)
235 - dectests/decmp2_fragopt (Failed)
242 - dectests/decmp2f12 (Failed)
243 - dectests/decmp2f12_h2 (Failed)
244 - dectests/decmp2f12_quick (Failed)
245 - dectests/decrimp2_f12 (Failed)
246 - dectests/decrimp2_f12_fc (Failed)
247 - dectests/fullccsd_3 (Failed)
248 - dectests/fullccsd_2 (Failed)
260 - dectests/decnp_rimp2_inclfull (Failed)
261 - dectests/decmp2_StressTest (Failed)
266 - dectests/decmp2_gradient_debug2 (Failed)
267 - dectests/decmp2_energy_FO (Failed)
268 - dectests/decmp2_energy_decnp (Failed)
269 - dectests/decmp2_energy_decco (Failed)
270 - dectests/decmp2_gradient_decco (Failed)
271 - dectests/decmp2_geoopt_FO (Failed)
272 - dectests/decccsd_no_MO (Failed)
273 - dectests/decccsd_BSSE (Failed)
274 - dectests/decccsd_restart (Failed)
275 - dectests/decmp2_restart (Failed)
276 - dectests/deccc2 (Failed)
278 - dectests/decccsd_pno (Failed)
279 - dectests/decrpa_energy (Failed)
280 - dectests/rpa_rsh (Failed)
281 - dectests/decrpa_rsh (Failed)
282 - dectests/fullccsd_0 (Failed)
283 - dectests/decccsdpt_quick (Failed)
284 - dectests/decccsdpt_fragopt (Failed)
285 - dectests/decccsdpt_virt (Failed)
286 - dectests/decccsdpt_abc_occ (Failed)

If BLASPOT was not exported, the errors were the same.

An MPI run encounters the following mistake

Fatal error in MPI_Init: Other MPI error, error stack:
MPIR_Init_thread(474)..............:
MPID_Init(190).....................: channel initialization failed
MPIDI_CH3_Init(89).................:
MPID_nem_init(320).................:
MPID_nem_tcp_init(173).............:
MPID_nem_tcp_get_business_card(420):
MPID_nem_tcp_init(379).............: gethostbyname failed,
(errno 1)

Very Best Regards!

[tkjaer]

I do not know what the error is.

Do you need to run correlated calculations or do you just need the HF/DFT code?

looks like it is only the DEC (coupled-cluster code) that fails.

[xiongyan21]

Dear Prof. Kjaergaard
It means that perhaps any job carried out using MPIRUN cannot be initiated because of the error, although the related tests may pass.
Briefly speaking, any mpirun cannot be initiated.
Very Best regards!

[xiongyan21]

Now the mpi compilation of LSDALTON1.2 on macOS Sierra 10.12.12 with GCC6.3.0, Cmake3.7.1, mpich3.2_2 and Xcode8.0 has been successful and all the tests can pass with the original input parameters except the following using ctest -j4 after LSDALTON_LAUNCH="mpirun -np 4" has been exported
210 - dectests/decmp2_energy (Failed)
211 - dectests/decmp2_density (Failed)
212 - dectests/decmp2_gradient (Failed)
213 - dectests/decmp2_geoopt (Failed)
224 - dectests/decrimp2 (Failed)
225 - dectests/decrimp2_density (Failed)
226 - dectests/decrimp2_gradient (Failed)
227 - dectests/decrimp2laplace (Failed)
228 - dectests/snoopmp2 (Failed)
229 - dectests/snoopmp2_ghost (Failed)
230 - dectests/snooprimp2f12 (Failed)
232 - dectests/decmp2_gradient_debug (Failed)
234 - dectests/decmp2_counterpoise (Failed)
235 - dectests/decmp2_fragopt (Failed)
242 - dectests/decmp2f12 (Failed)
243 - dectests/decmp2f12_h2 (Failed)
244 - dectests/decmp2f12_quick (Failed)
245 - dectests/decrimp2_f12 (Failed)
246 - dectests/decrimp2_f12_fc (Failed)
247 - dectests/fullccsd_3 (Failed)
248 - dectests/fullccsd_2 (Failed)
260 - dectests/decnp_rimp2_inclfull (Failed)
261 - dectests/decmp2_StressTest (Failed)
266 - dectests/decmp2_gradient_debug2 (Failed)
267 - dectests/decmp2_energy_FO (Failed)
268 - dectests/decmp2_energy_decnp (Failed)
269 - dectests/decmp2_energy_decco (Failed)
270 - dectests/decmp2_gradient_decco (Failed)
271 - dectests/decmp2_geoopt_FO (Failed)
272 - dectests/decccsd_no_MO (Failed)
273 - dectests/decccsd_BSSE (Failed)
274 - dectests/decccsd_restart (Failed)
275 - dectests/decmp2_restart (Failed)
276 - dectests/deccc2 (Failed)
278 - dectests/decccsd_pno (Failed)
279 - dectests/decrpa_energy (Failed)
280 - dectests/rpa_rsh (Failed)
281 - dectests/decrpa_rsh (Failed)
282 - dectests/fullccsd_0 (Failed)
283 - dectests/decccsdpt_quick (Failed)
284 - dectests/decccsdpt_fragopt (Failed)
285 - dectests/decccsdpt_virt (Failed)
286 - dectests/decccsdpt_abc_occ (Failed)

[xiongyan21]

LSDalton1.2 can be mpi built on macOS Sierra, with GCC6.3.0, Cmake3.7.1, mpich3.2_2 and Xcode8.0 installed, all the tests can pass by ctest -j4 using the original parameters except the following
228 - dectests/snoopmp2 (Failed)
229 - dectests/snoopmp2_ghost (Failed)
230 - dectests/snooprimp2f12 (Failed)
272 - dectests/decccsd_restart (Failed)
273 - dectests/decmp2_restart (Failed)
278 - dectests/rpa_rsh (Failed)
279 - dectests/decrpa_rsh (Failed)
280 - dectests/ccsd_exci_right (Failed)
281 - dectests/ccsd_exci_left (Failed)