From 3116250da98be7e4de86d89e50a49f29bccbe2dc Mon Sep 17 00:00:00 2001 From: Nick Hagerty Date: Fri, 19 Apr 2024 16:00:58 -0400 Subject: [PATCH 001/314] Initial port of kspace_modify collective yes to KOKKOS package --- src/KOKKOS/remap_kokkos.cpp | 359 ++++++++++++++++++++++++++++++------ src/KOKKOS/remap_kokkos.h | 8 +- 2 files changed, 309 insertions(+), 58 deletions(-) diff --git a/src/KOKKOS/remap_kokkos.cpp b/src/KOKKOS/remap_kokkos.cpp index 0d539ada83..7fbfdd1130 100644 --- a/src/KOKKOS/remap_kokkos.cpp +++ b/src/KOKKOS/remap_kokkos.cpp @@ -103,11 +103,7 @@ template void RemapKokkos::remap_3d_kokkos(typename FFT_AT::t_FFT_SCALAR_1d d_in, typename FFT_AT::t_FFT_SCALAR_1d d_out, typename FFT_AT::t_FFT_SCALAR_1d d_buf, struct remap_plan_3d_kokkos *plan) { - // collective flag not yet supported - // use point-to-point communication - - int i,isend,irecv; typename FFT_AT::t_FFT_SCALAR_1d d_scratch; if (plan->memory == 0) @@ -116,70 +112,119 @@ void RemapKokkos::remap_3d_kokkos(typename FFT_AT::t_FFT_SCALAR_1d d d_scratch = plan->d_scratch; // post all recvs into scratch space + // If not using GPU-aware MPI, mirror data to host FFT_SCALAR* v_scratch = d_scratch.data(); - if (!plan->usegpu_aware) { - plan->h_scratch = Kokkos::create_mirror_view(d_scratch); - v_scratch = plan->h_scratch.data(); - } - - for (irecv = 0; irecv < plan->nrecv; irecv++) { - FFT_SCALAR* scratch = v_scratch + plan->recv_bufloc[irecv]; - MPI_Irecv(scratch,plan->recv_size[irecv], - MPI_FFT_SCALAR,plan->recv_proc[irecv],0, - plan->comm,&plan->request[irecv]); - } - FFT_SCALAR* v_sendbuf = plan->d_sendbuf.data(); if (!plan->usegpu_aware) { + plan->h_scratch = Kokkos::create_mirror_view(d_scratch); plan->h_sendbuf = Kokkos::create_mirror_view(plan->d_sendbuf); + v_scratch = plan->h_scratch.data(); v_sendbuf = plan->h_sendbuf.data(); } - // send all messages to other procs + // use point-to-point communication - for (isend = 0; isend < plan->nsend; isend++) { - int in_offset = plan->send_offset[isend]; - plan->pack(d_in,in_offset, - plan->d_sendbuf,0,&plan->packplan[isend]); + if (!plan->usecollective) { + int i,isend,irecv; - if (!plan->usegpu_aware) - Kokkos::deep_copy(plan->h_sendbuf,plan->d_sendbuf); - MPI_Send(v_sendbuf,plan->send_size[isend],MPI_FFT_SCALAR, - plan->send_proc[isend],0,plan->comm); - } + for (irecv = 0; irecv < plan->nrecv; irecv++) { + FFT_SCALAR* scratch = v_scratch + plan->recv_bufloc[irecv]; + MPI_Irecv(scratch,plan->recv_size[irecv], + MPI_FFT_SCALAR,plan->recv_proc[irecv],0, + plan->comm,&plan->request[irecv]); + } - // copy in -> scratch -> out for self data + // send all messages to other procs - if (plan->self) { - isend = plan->nsend; - irecv = plan->nrecv; + for (isend = 0; isend < plan->nsend; isend++) { + int in_offset = plan->send_offset[isend]; + plan->pack(d_in,in_offset, + plan->d_sendbuf,0,&plan->packplan[isend]); - int in_offset = plan->send_offset[isend]; - int scratch_offset = plan->recv_bufloc[irecv]; - int out_offset = plan->recv_offset[irecv]; + if (!plan->usegpu_aware) + Kokkos::deep_copy(plan->h_sendbuf,plan->d_sendbuf); - plan->pack(d_in,in_offset, - d_scratch,scratch_offset, - &plan->packplan[isend]); - plan->unpack(d_scratch,scratch_offset, - d_out,out_offset,&plan->unpackplan[irecv]); - } + MPI_Send(v_sendbuf,plan->send_size[isend],MPI_FFT_SCALAR, + plan->send_proc[isend],0,plan->comm); + } - // unpack all messages from scratch -> out + // copy in -> scratch -> out for self data - for (i = 0; i < plan->nrecv; i++) { - MPI_Waitany(plan->nrecv,plan->request,&irecv,MPI_STATUS_IGNORE); + if (plan->self) { + isend = plan->nsend; + irecv = plan->nrecv; - int scratch_offset = plan->recv_bufloc[irecv]; - int out_offset = plan->recv_offset[irecv]; + int in_offset = plan->send_offset[isend]; + int scratch_offset = plan->recv_bufloc[irecv]; + int out_offset = plan->recv_offset[irecv]; - if (!plan->usegpu_aware) - Kokkos::deep_copy(d_scratch,plan->h_scratch); + plan->pack(d_in,in_offset, + d_scratch,scratch_offset, + &plan->packplan[isend]); + plan->unpack(d_scratch,scratch_offset, + d_out,out_offset,&plan->unpackplan[irecv]); + } - plan->unpack(d_scratch,scratch_offset, - d_out,out_offset,&plan->unpackplan[irecv]); + // unpack all messages from scratch -> out + + for (i = 0; i < plan->nrecv; i++) { + MPI_Waitany(plan->nrecv,plan->request,&irecv,MPI_STATUS_IGNORE); + + int scratch_offset = plan->recv_bufloc[irecv]; + int out_offset = plan->recv_offset[irecv]; + + if (!plan->usegpu_aware) + Kokkos::deep_copy(d_scratch,plan->h_scratch); + + plan->unpack(d_scratch,scratch_offset, + d_out,out_offset,&plan->unpackplan[irecv]); + } + } else { + if (plan->commringlen > 0) { + int isend,irecv; + + + // populate send data + // buffers are allocated and count/displacement buffers + // are populated in remap_3d_create_plan_kokkos + + int currentSendBufferOffset = 0; + for (isend = 0; isend < plan->commringlen; isend++) { + int foundentry = 0; + for (int i=0;(insend && !foundentry); i++) { + if (plan->send_proc[i] == plan->commringlist[isend]) { + foundentry = 1; + plan->pack(d_in,plan->send_offset[i], + plan->d_sendbuf,currentSendBufferOffset, + &plan->packplan[i]); + currentSendBufferOffset += plan->send_size[i]; + } + } + } + if (!plan->usegpu_aware) + Kokkos::deep_copy(plan->h_sendbuf,plan->d_sendbuf); + + MPI_Alltoallv(v_sendbuf, plan->sendcnts, plan->sdispls, + MPI_FFT_SCALAR, v_scratch, plan->rcvcnts, + plan->rdispls, MPI_FFT_SCALAR, plan->comm); + + // unpack the data from the recv buffer into out + + if (!plan->usegpu_aware) + Kokkos::deep_copy(d_scratch,plan->h_scratch); + + int currentRecvBufferOffset = 0; + for (irecv = 0; irecv < plan->commringlen; irecv++) { + if (plan->nrecvmap[irecv] > -1) { + plan->unpack(d_scratch,currentRecvBufferOffset, + d_out,plan->recv_offset[plan->nrecvmap[irecv]], + &plan->unpackplan[plan->nrecvmap[irecv]]); + currentRecvBufferOffset += plan->recv_size[plan->nrecvmap[irecv]]; + } + } + } } } @@ -223,7 +268,7 @@ struct remap_plan_3d_kokkos* RemapKokkos::remap_3d_creat struct remap_plan_3d_kokkos *plan; struct extent_3d *inarray, *outarray; struct extent_3d in,out,overlap; - int i,iproc,nsend,nrecv,ibuf,size,me,nprocs; + int i,j,iproc,nsend,nrecv,ibuf,size,me,nprocs,isend,irecv; // query MPI info @@ -435,6 +480,108 @@ struct remap_plan_3d_kokkos* RemapKokkos::remap_3d_creat } } + // create sub-comm rank list + if (plan->usecollective) { + plan->commringlist = nullptr; + + // merge recv and send rank lists + // ask Steve Plimpton about method to more accurately determine + // maximum number of procs contributing to pencil + + int maxcommsize = nprocs; + int *commringlist = (int *) malloc(maxcommsize*sizeof(int)); + int commringlen = 0; + + for (i = 0; i < nrecv; i++) { + commringlist[i] = plan->recv_proc[i]; + commringlen++; + } + + for (i = 0; i < nsend; i++) { + int foundentry = 0; + for (j = 0; j < commringlen;j++) + if (commringlist[j] == plan->send_proc[i]) foundentry = 1; + if (!foundentry) { + commringlist[commringlen] = plan->send_proc[i]; + commringlen++; + } + } + + // sort initial commringlist + + int swap = 0; + for (i = 0 ; i < (commringlen - 1); i++) { + for (j = 0 ; j < commringlen - i - 1; j++) { + if (commringlist[j] > commringlist[j+1]) { + swap = commringlist[j]; + commringlist[j] = commringlist[j+1]; + commringlist[j+1] = swap; + } + } + } + + // collide all inarray extents for the comm ring with all output + // extents and all outarray extents for the comm ring with all input + // extents - if there is a collison add the rank to the comm ring, + // keep iterating until nothing is added to commring + + int commringappend = 1; + while (commringappend) { + int newcommringlen = commringlen; + commringappend = 0; + for (i = 0; i < commringlen; i++) { + for (j = 0; j < nprocs; j++) { + if (remap_3d_collide(&inarray[commringlist[i]], + &outarray[j],&overlap)) { + int alreadyinlist = 0; + for (int k = 0; k < newcommringlen; k++) { + if (commringlist[k] == j) { + alreadyinlist = 1; + } + } + if (!alreadyinlist) { + commringlist[newcommringlen++] = j; + commringappend = 1; + } + } + if (remap_3d_collide(&outarray[commringlist[i]], + &inarray[j],&overlap)) { + int alreadyinlist = 0; + for (int k = 0 ; k < newcommringlen; k++) { + if (commringlist[k] == j) alreadyinlist = 1; + } + if (!alreadyinlist) { + commringlist[newcommringlen++] = j; + commringappend = 1; + } + } + } + } + commringlen = newcommringlen; + } + + // sort the final commringlist + + for (i = 0 ; i < ( commringlen - 1 ); i++) { + for (j = 0 ; j < commringlen - i - 1; j++) { + if (commringlist[j] > commringlist[j+1]) { + swap = commringlist[j]; + commringlist[j] = commringlist[j+1]; + commringlist[j+1] = swap; + } + } + } + + // resize commringlist to final size + + commringlist = (int *) realloc(commringlist, commringlen*sizeof(int)); + + // set the plan->commringlist + + plan->commringlen = commringlen; + plan->commringlist = commringlist; + } + // plan->nrecv = # of recvs not including self // for collectives include self in the nsend list @@ -455,15 +602,83 @@ struct remap_plan_3d_kokkos* RemapKokkos::remap_3d_creat free(inarray); free(outarray); - // find biggest send message (not including self) and malloc space for it + // the plan->d_sendbuf and plan->d_recvbuf are used by both the + // collective & non-collective implementations. + // For non-collective, the buffer size is MAX(send_size) for any one send + // For collective, the buffer size is SUM(send_size) for all sends - size = 0; - for (nsend = 0; nsend < plan->nsend; nsend++) - size = MAX(size,plan->send_size[nsend]); + if (!plan->usecollective) { - if (size) { - plan->d_sendbuf = typename FFT_AT::t_FFT_SCALAR_1d("remap3d:sendbuf",size); - if (!plan->d_sendbuf.data()) return nullptr; + // find biggest send message (not including self) and malloc space for it + + size = 0; + for (nsend = 0; nsend < plan->nsend; nsend++) + size = MAX(size,plan->send_size[nsend]); + + if (size) { + plan->d_sendbuf = typename FFT_AT::t_FFT_SCALAR_1d("remap3d:sendbuf",size); + if (!plan->d_sendbuf.data()) return nullptr; + } + } else { + + // allocate buffer for all send messages (including self) + // the method to allocate receive scratch space is sufficient + // for collectives + + size = 0; + for (nsend = 0; nsend < plan->nsend; nsend++) + size += plan->send_size[nsend]; + + if (size) { + plan->d_sendbuf = typename FFT_AT::t_FFT_SCALAR_1d("remap3d:sendbuf",size); + if (!plan->d_sendbuf.data()) return nullptr; + } + + // allocate buffers for send and receive counts, displacements + + if (plan->commringlen) { + plan->sendcnts = (int *) malloc(sizeof(int) * plan->commringlen); + plan->rcvcnts = (int *) malloc(sizeof(int) * plan->commringlen); + plan->sdispls = (int *) malloc(sizeof(int) * plan->commringlen); + plan->rdispls = (int *) malloc(sizeof(int) * plan->commringlen); + plan->nrecvmap = (int *) malloc(sizeof(int) * plan->commringlen); + + // populate buffers for send counts & displacements + + int currentSendBufferOffset = 0; + for (isend = 0; isend < plan->commringlen; isend++) { + plan->sendcnts[isend] = 0; + plan->sdispls[isend] = 0; + int foundentry = 0; + for (int i=0;(insend && !foundentry); i++) { + if (plan->send_proc[i] == plan->commringlist[isend]) { + foundentry = 1; + plan->sendcnts[isend] = plan->send_size[i]; + plan->sdispls[isend] = currentSendBufferOffset; + currentSendBufferOffset += plan->send_size[i]; + } + } + } + + // populate buffers for recv counts & displacements + + int currentRecvBufferOffset = 0; + for (irecv = 0; irecv < plan->commringlen; irecv++) { + plan->rcvcnts[irecv] = 0; + plan->rdispls[irecv] = 0; + plan->nrecvmap[irecv] = -1; + int foundentry = 0; + for (int i=0;(inrecv && !foundentry); i++) { + if (plan->recv_proc[i] == plan->commringlist[irecv]) { + foundentry = 1; + plan->rcvcnts[irecv] = plan->recv_size[i]; + plan->rdispls[irecv] = currentRecvBufferOffset; + currentRecvBufferOffset += plan->recv_size[i]; + plan->nrecvmap[irecv] = i; + } + } + } + } } // if requested, allocate internal scratch space for recvs, @@ -477,9 +692,28 @@ struct remap_plan_3d_kokkos* RemapKokkos::remap_3d_creat } } + // if using collective and the commringlist is NOT empty create a + // communicator for the plan based off an MPI_Group created with + // ranks from the commringlist + + if ((plan->usecollective && (plan->commringlen > 0))) { + MPI_Group orig_group, new_group; + MPI_Comm_group(comm, &orig_group); + MPI_Group_incl(orig_group, plan->commringlen, + plan->commringlist, &new_group); + MPI_Comm_create(comm, new_group, &plan->comm); + } + + // if using collective and the comm ring list is empty create + // a communicator for the plan with an empty group + + else if ((plan->usecollective) && (plan->commringlen == 0)) { + MPI_Comm_create(comm, MPI_GROUP_EMPTY, &plan->comm); + } + // not using collective - dup comm - MPI_Comm_dup(comm,&plan->comm); + else MPI_Comm_dup(comm,&plan->comm); // return pointer to plan @@ -500,6 +734,17 @@ void RemapKokkos::remap_3d_destroy_plan_kokkos(struct remap_plan_3d_ if (!((plan->usecollective) && (plan->commringlen == 0))) MPI_Comm_free(&plan->comm); + if (plan->usecollective) { + if (plan->commringlist != nullptr) { + free(plan->commringlist); + free(plan->sendcnts); + free(plan->rcvcnts); + free(plan->sdispls); + free(plan->rdispls); + free(plan->nrecvmap); + } + } + // free internal arrays if (plan->nsend || plan->self) { diff --git a/src/KOKKOS/remap_kokkos.h b/src/KOKKOS/remap_kokkos.h index 77a3b1a37a..9dbd8d683c 100644 --- a/src/KOKKOS/remap_kokkos.h +++ b/src/KOKKOS/remap_kokkos.h @@ -52,9 +52,15 @@ struct remap_plan_3d_kokkos { int memory; // user provides scratch space or not MPI_Comm comm; // group of procs performing remap int usecollective; // use collective or point-to-point MPI + int usegpu_aware; // use GPU-Aware MPI or not + // variables specific to collective MPI int commringlen; // length of commringlist int *commringlist; // ranks on communication ring of this plan - int usegpu_aware; // use GPU-Aware MPI or not + int *sendcnts; // # of elements in send buffer for each rank + int *rcvcnts; // # of elements in recv buffer for each rank + int *sdispls; // extraction location in send buffer for each rank + int *rdispls; // extraction location in recv buffer for each rank + int *nrecvmap; // maps receive index to rank index }; template From 0af4fe270281e49ee9e0cb243742d1f19bd408a7 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Sat, 20 Apr 2024 09:39:41 -0600 Subject: [PATCH 002/314] Enable collective comm for PPPMKokkos --- src/KOKKOS/pppm_kokkos.cpp | 1 - 1 file changed, 1 deletion(-) diff --git a/src/KOKKOS/pppm_kokkos.cpp b/src/KOKKOS/pppm_kokkos.cpp index 73e2c1f06f..5a936626d9 100644 --- a/src/KOKKOS/pppm_kokkos.cpp +++ b/src/KOKKOS/pppm_kokkos.cpp @@ -794,7 +794,6 @@ void PPPMKokkos::allocate() // 2nd FFT returns data in 3d brick decomposition // remap takes data from 3d brick to FFT decomposition - int collective_flag = 0; // not yet supported in Kokkos version int gpu_aware_flag = lmp->kokkos->gpu_aware_flag; int tmp; From f43fec417d33734a93b180b1759cab8dc34998b2 Mon Sep 17 00:00:00 2001 From: Nick Hagerty Date: Mon, 22 Apr 2024 10:23:14 -0400 Subject: [PATCH 003/314] Updated collective flag keyword in KOKKOS PPPM to use setting from input file --- src/KOKKOS/pppm_kokkos.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/KOKKOS/pppm_kokkos.cpp b/src/KOKKOS/pppm_kokkos.cpp index 73e2c1f06f..273a53ab8f 100644 --- a/src/KOKKOS/pppm_kokkos.cpp +++ b/src/KOKKOS/pppm_kokkos.cpp @@ -794,7 +794,7 @@ void PPPMKokkos::allocate() // 2nd FFT returns data in 3d brick decomposition // remap takes data from 3d brick to FFT decomposition - int collective_flag = 0; // not yet supported in Kokkos version + int collective_flag = force->kspace->collective_flag; int gpu_aware_flag = lmp->kokkos->gpu_aware_flag; int tmp; From f9e349a2bc5f9adc9d868dc6832af9a736873c26 Mon Sep 17 00:00:00 2001 From: Nick Hagerty Date: Tue, 23 Apr 2024 13:42:46 -0400 Subject: [PATCH 004/314] Fix load balancing issue with 2D FFTs --- src/KSPACE/pppm.cpp | 5 +---- 1 file changed, 1 insertion(+), 4 deletions(-) diff --git a/src/KSPACE/pppm.cpp b/src/KSPACE/pppm.cpp index 4fe5075f44..06cbf119e3 100644 --- a/src/KSPACE/pppm.cpp +++ b/src/KSPACE/pppm.cpp @@ -1389,10 +1389,7 @@ void PPPM::set_grid_local() // of the global FFT mesh that I own in x-pencil decomposition int npey_fft,npez_fft; - if (nz_pppm >= nprocs) { - npey_fft = 1; - npez_fft = nprocs; - } else procs2grid2d(nprocs,ny_pppm,nz_pppm,&npey_fft,&npez_fft); + procs2grid2d(nprocs,ny_pppm,nz_pppm,&npey_fft,&npez_fft); int me_y = me % npey_fft; int me_z = me / npey_fft; From 65e8a5c981c559ef3ba5f5d1b2fb9e26667206ce Mon Sep 17 00:00:00 2001 From: Nick Hagerty Date: Tue, 23 Apr 2024 14:59:42 -0400 Subject: [PATCH 005/314] Relocated send & recv initializations to occur together, since they are independent --- src/KOKKOS/remap_kokkos.cpp | 97 ++++++++++++++++--------------------- 1 file changed, 42 insertions(+), 55 deletions(-) diff --git a/src/KOKKOS/remap_kokkos.cpp b/src/KOKKOS/remap_kokkos.cpp index 7fbfdd1130..404fddd7c4 100644 --- a/src/KOKKOS/remap_kokkos.cpp +++ b/src/KOKKOS/remap_kokkos.cpp @@ -308,28 +308,29 @@ struct remap_plan_3d_kokkos* RemapKokkos::remap_3d_creat out.khi = out_khi; out.ksize = out.khi - out.klo + 1; - // combine output extents across all procs - inarray = (struct extent_3d *) malloc(nprocs*sizeof(struct extent_3d)); if (inarray == nullptr) return nullptr; outarray = (struct extent_3d *) malloc(nprocs*sizeof(struct extent_3d)); if (outarray == nullptr) return nullptr; + // combine input & output extents across all procs + + MPI_Allgather(&in,sizeof(struct extent_3d),MPI_BYTE, + inarray,sizeof(struct extent_3d),MPI_BYTE,comm); MPI_Allgather(&out,sizeof(struct extent_3d),MPI_BYTE, outarray,sizeof(struct extent_3d),MPI_BYTE,comm); - // count send collides, including self + // count send & recv collides, including self nsend = 0; - iproc = me; + nrecv = 0; for (i = 0; i < nprocs; i++) { - iproc++; - if (iproc == nprocs) iproc = 0; - nsend += remap_3d_collide(&in,&outarray[iproc],&overlap); + nsend += remap_3d_collide(&in,&outarray[i],&overlap); + nrecv += remap_3d_collide(&out,&inarray[i],&overlap); } - // malloc space for send info + // malloc space for send & recv info if (nsend) { plan->pack = PackKokkos::pack_3d; @@ -344,6 +345,39 @@ struct remap_plan_3d_kokkos* RemapKokkos::remap_3d_creat plan->send_proc == nullptr || plan->packplan == nullptr) return nullptr; } + if (nrecv) { + if (permute == 0) + plan->unpack = PackKokkos::unpack_3d; + else if (permute == 1) { + if (nqty == 1) + plan->unpack = PackKokkos::unpack_3d_permute1_1; + else if (nqty == 2) + plan->unpack = PackKokkos::unpack_3d_permute1_2; + else + plan->unpack = PackKokkos::unpack_3d_permute1_n; + } + else if (permute == 2) { + if (nqty == 1) + plan->unpack = PackKokkos::unpack_3d_permute2_1; + else if (nqty == 2) + plan->unpack = PackKokkos::unpack_3d_permute2_2; + else + plan->unpack = PackKokkos::unpack_3d_permute2_n; + } + + plan->recv_offset = (int *) malloc(nrecv*sizeof(int)); + plan->recv_size = (int *) malloc(nrecv*sizeof(int)); + plan->recv_proc = (int *) malloc(nrecv*sizeof(int)); + plan->recv_bufloc = (int *) malloc(nrecv*sizeof(int)); + plan->request = (MPI_Request *) malloc(nrecv*sizeof(MPI_Request)); + plan->unpackplan = (struct pack_plan_3d *) + malloc(nrecv*sizeof(struct pack_plan_3d)); + + if (plan->recv_offset == nullptr || plan->recv_size == nullptr || + plan->recv_proc == nullptr || plan->recv_bufloc == nullptr || + plan->request == nullptr || plan->unpackplan == nullptr) return nullptr; + } + // store send info, with self as last entry nsend = 0; @@ -377,55 +411,8 @@ struct remap_plan_3d_kokkos* RemapKokkos::remap_3d_creat } else plan->nsend = nsend; - // combine input extents across all procs - - MPI_Allgather(&in,sizeof(struct extent_3d),MPI_BYTE, - inarray,sizeof(struct extent_3d),MPI_BYTE,comm); - - // count recv collides, including self - - nrecv = 0; - iproc = me; - for (i = 0; i < nprocs; i++) { - iproc++; - if (iproc == nprocs) iproc = 0; - nrecv += remap_3d_collide(&out,&inarray[iproc],&overlap); - } - // malloc space for recv info - if (nrecv) { - if (permute == 0) - plan->unpack = PackKokkos::unpack_3d; - else if (permute == 1) { - if (nqty == 1) - plan->unpack = PackKokkos::unpack_3d_permute1_1; - else if (nqty == 2) - plan->unpack = PackKokkos::unpack_3d_permute1_2; - else - plan->unpack = PackKokkos::unpack_3d_permute1_n; - } - else if (permute == 2) { - if (nqty == 1) - plan->unpack = PackKokkos::unpack_3d_permute2_1; - else if (nqty == 2) - plan->unpack = PackKokkos::unpack_3d_permute2_2; - else - plan->unpack = PackKokkos::unpack_3d_permute2_n; - } - - plan->recv_offset = (int *) malloc(nrecv*sizeof(int)); - plan->recv_size = (int *) malloc(nrecv*sizeof(int)); - plan->recv_proc = (int *) malloc(nrecv*sizeof(int)); - plan->recv_bufloc = (int *) malloc(nrecv*sizeof(int)); - plan->request = (MPI_Request *) malloc(nrecv*sizeof(MPI_Request)); - plan->unpackplan = (struct pack_plan_3d *) - malloc(nrecv*sizeof(struct pack_plan_3d)); - - if (plan->recv_offset == nullptr || plan->recv_size == nullptr || - plan->recv_proc == nullptr || plan->recv_bufloc == nullptr || - plan->request == nullptr || plan->unpackplan == nullptr) return nullptr; - } // store recv info, with self as last entry From 1a431b02aed66fba073f22458ffefb6c81021ba7 Mon Sep 17 00:00:00 2001 From: Nick Hagerty Date: Wed, 24 Apr 2024 09:23:29 -0400 Subject: [PATCH 006/314] Split collective and non-collective into conditionals. Multi-node test passing. Beginning optimization of collective --- src/KOKKOS/remap_kokkos.cpp | 611 ++++++++++++++++++++++-------------- 1 file changed, 382 insertions(+), 229 deletions(-) diff --git a/src/KOKKOS/remap_kokkos.cpp b/src/KOKKOS/remap_kokkos.cpp index 404fddd7c4..1dcf6c4938 100644 --- a/src/KOKKOS/remap_kokkos.cpp +++ b/src/KOKKOS/remap_kokkos.cpp @@ -321,169 +321,349 @@ struct remap_plan_3d_kokkos* RemapKokkos::remap_3d_creat MPI_Allgather(&out,sizeof(struct extent_3d),MPI_BYTE, outarray,sizeof(struct extent_3d),MPI_BYTE,comm); - // count send & recv collides, including self + // for efficiency, handle collective & non-collective setup separately - nsend = 0; - nrecv = 0; - for (i = 0; i < nprocs; i++) { - nsend += remap_3d_collide(&in,&outarray[i],&overlap); - nrecv += remap_3d_collide(&out,&inarray[i],&overlap); - } + if (!plan->usecollective) { + // count send & recv collides, including self - // malloc space for send & recv info - - if (nsend) { - plan->pack = PackKokkos::pack_3d; - - plan->send_offset = (int *) malloc(nsend*sizeof(int)); - plan->send_size = (int *) malloc(nsend*sizeof(int)); - plan->send_proc = (int *) malloc(nsend*sizeof(int)); - plan->packplan = (struct pack_plan_3d *) - malloc(nsend*sizeof(struct pack_plan_3d)); - - if (plan->send_offset == nullptr || plan->send_size == nullptr || - plan->send_proc == nullptr || plan->packplan == nullptr) return nullptr; - } - - if (nrecv) { - if (permute == 0) - plan->unpack = PackKokkos::unpack_3d; - else if (permute == 1) { - if (nqty == 1) - plan->unpack = PackKokkos::unpack_3d_permute1_1; - else if (nqty == 2) - plan->unpack = PackKokkos::unpack_3d_permute1_2; - else - plan->unpack = PackKokkos::unpack_3d_permute1_n; - } - else if (permute == 2) { - if (nqty == 1) - plan->unpack = PackKokkos::unpack_3d_permute2_1; - else if (nqty == 2) - plan->unpack = PackKokkos::unpack_3d_permute2_2; - else - plan->unpack = PackKokkos::unpack_3d_permute2_n; + nsend = 0; + nrecv = 0; + for (i = 0; i < nprocs; i++) { + nsend += remap_3d_collide(&in,&outarray[i],&overlap); + nrecv += remap_3d_collide(&out,&inarray[i],&overlap); } - plan->recv_offset = (int *) malloc(nrecv*sizeof(int)); - plan->recv_size = (int *) malloc(nrecv*sizeof(int)); - plan->recv_proc = (int *) malloc(nrecv*sizeof(int)); - plan->recv_bufloc = (int *) malloc(nrecv*sizeof(int)); - plan->request = (MPI_Request *) malloc(nrecv*sizeof(MPI_Request)); - plan->unpackplan = (struct pack_plan_3d *) - malloc(nrecv*sizeof(struct pack_plan_3d)); + // malloc space for send & recv info - if (plan->recv_offset == nullptr || plan->recv_size == nullptr || - plan->recv_proc == nullptr || plan->recv_bufloc == nullptr || - plan->request == nullptr || plan->unpackplan == nullptr) return nullptr; - } + if (nsend) { + plan->pack = PackKokkos::pack_3d; - // store send info, with self as last entry + plan->send_offset = (int *) malloc(nsend*sizeof(int)); + plan->send_size = (int *) malloc(nsend*sizeof(int)); + plan->send_proc = (int *) malloc(nsend*sizeof(int)); + plan->packplan = (struct pack_plan_3d *) + malloc(nsend*sizeof(struct pack_plan_3d)); - nsend = 0; - iproc = me; - for (i = 0; i < nprocs; i++) { - iproc++; - if (iproc == nprocs) iproc = 0; - if (remap_3d_collide(&in,&outarray[iproc],&overlap)) { - plan->send_proc[nsend] = iproc; - plan->send_offset[nsend] = nqty * - ((overlap.klo-in.klo)*in.jsize*in.isize + - ((overlap.jlo-in.jlo)*in.isize + overlap.ilo-in.ilo)); - plan->packplan[nsend].nfast = nqty*overlap.isize; - plan->packplan[nsend].nmid = overlap.jsize; - plan->packplan[nsend].nslow = overlap.ksize; - plan->packplan[nsend].nstride_line = nqty*in.isize; - plan->packplan[nsend].nstride_plane = nqty*in.jsize*in.isize; - plan->packplan[nsend].nqty = nqty; - plan->send_size[nsend] = nqty*overlap.isize*overlap.jsize*overlap.ksize; - nsend++; + if (plan->send_offset == nullptr || plan->send_size == nullptr || + plan->send_proc == nullptr || plan->packplan == nullptr) return nullptr; } - } - // plan->nsend = # of sends not including self - - if (nsend && plan->send_proc[nsend-1] == me) { - if (plan->usecollective) // for collectives include self in nsend list - plan->nsend = nsend; - else - plan->nsend = nsend - 1; - } else - plan->nsend = nsend; - - // malloc space for recv info - - - // store recv info, with self as last entry - - ibuf = 0; - nrecv = 0; - iproc = me; - - for (i = 0; i < nprocs; i++) { - iproc++; - if (iproc == nprocs) iproc = 0; - if (remap_3d_collide(&out,&inarray[iproc],&overlap)) { - plan->recv_proc[nrecv] = iproc; - plan->recv_bufloc[nrecv] = ibuf; - - if (permute == 0) { - plan->recv_offset[nrecv] = nqty * - ((overlap.klo-out.klo)*out.jsize*out.isize + - (overlap.jlo-out.jlo)*out.isize + (overlap.ilo-out.ilo)); - plan->unpackplan[nrecv].nfast = nqty*overlap.isize; - plan->unpackplan[nrecv].nmid = overlap.jsize; - plan->unpackplan[nrecv].nslow = overlap.ksize; - plan->unpackplan[nrecv].nstride_line = nqty*out.isize; - plan->unpackplan[nrecv].nstride_plane = nqty*out.jsize*out.isize; - plan->unpackplan[nrecv].nqty = nqty; - } + if (nrecv) { + if (permute == 0) + plan->unpack = PackKokkos::unpack_3d; else if (permute == 1) { - plan->recv_offset[nrecv] = nqty * - ((overlap.ilo-out.ilo)*out.ksize*out.jsize + - (overlap.klo-out.klo)*out.jsize + (overlap.jlo-out.jlo)); - plan->unpackplan[nrecv].nfast = overlap.isize; - plan->unpackplan[nrecv].nmid = overlap.jsize; - plan->unpackplan[nrecv].nslow = overlap.ksize; - plan->unpackplan[nrecv].nstride_line = nqty*out.jsize; - plan->unpackplan[nrecv].nstride_plane = nqty*out.ksize*out.jsize; - plan->unpackplan[nrecv].nqty = nqty; + if (nqty == 1) + plan->unpack = PackKokkos::unpack_3d_permute1_1; + else if (nqty == 2) + plan->unpack = PackKokkos::unpack_3d_permute1_2; + else + plan->unpack = PackKokkos::unpack_3d_permute1_n; } - else { - plan->recv_offset[nrecv] = nqty * - ((overlap.jlo-out.jlo)*out.isize*out.ksize + - (overlap.ilo-out.ilo)*out.ksize + (overlap.klo-out.klo)); - plan->unpackplan[nrecv].nfast = overlap.isize; - plan->unpackplan[nrecv].nmid = overlap.jsize; - plan->unpackplan[nrecv].nslow = overlap.ksize; - plan->unpackplan[nrecv].nstride_line = nqty*out.ksize; - plan->unpackplan[nrecv].nstride_plane = nqty*out.isize*out.ksize; - plan->unpackplan[nrecv].nqty = nqty; + else if (permute == 2) { + if (nqty == 1) + plan->unpack = PackKokkos::unpack_3d_permute2_1; + else if (nqty == 2) + plan->unpack = PackKokkos::unpack_3d_permute2_2; + else + plan->unpack = PackKokkos::unpack_3d_permute2_n; } - plan->recv_size[nrecv] = nqty*overlap.isize*overlap.jsize*overlap.ksize; - ibuf += plan->recv_size[nrecv]; - nrecv++; + plan->recv_offset = (int *) malloc(nrecv*sizeof(int)); + plan->recv_size = (int *) malloc(nrecv*sizeof(int)); + plan->recv_proc = (int *) malloc(nrecv*sizeof(int)); + plan->recv_bufloc = (int *) malloc(nrecv*sizeof(int)); + plan->request = (MPI_Request *) malloc(nrecv*sizeof(MPI_Request)); + plan->unpackplan = (struct pack_plan_3d *) + malloc(nrecv*sizeof(struct pack_plan_3d)); + + if (plan->recv_offset == nullptr || plan->recv_size == nullptr || + plan->recv_proc == nullptr || plan->recv_bufloc == nullptr || + plan->request == nullptr || plan->unpackplan == nullptr) return nullptr; } - } - // create sub-comm rank list - if (plan->usecollective) { + // store send info, with self as last entry + + nsend = 0; + iproc = me; + for (i = 0; i < nprocs; i++) { + iproc++; + if (iproc == nprocs) iproc = 0; + if (remap_3d_collide(&in,&outarray[iproc],&overlap)) { + plan->send_proc[nsend] = iproc; + plan->send_offset[nsend] = nqty * + ((overlap.klo-in.klo)*in.jsize*in.isize + + ((overlap.jlo-in.jlo)*in.isize + overlap.ilo-in.ilo)); + plan->packplan[nsend].nfast = nqty*overlap.isize; + plan->packplan[nsend].nmid = overlap.jsize; + plan->packplan[nsend].nslow = overlap.ksize; + plan->packplan[nsend].nstride_line = nqty*in.isize; + plan->packplan[nsend].nstride_plane = nqty*in.jsize*in.isize; + plan->packplan[nsend].nqty = nqty; + plan->send_size[nsend] = nqty*overlap.isize*overlap.jsize*overlap.ksize; + nsend++; + } + } + + // plan->nsend = # of sends not including self + + if (nsend && plan->send_proc[nsend-1] == me) plan->nsend = nsend - 1; + else plan->nsend = nsend; + + // store recv info, with self as last entry + + ibuf = 0; + nrecv = 0; + iproc = me; + + for (i = 0; i < nprocs; i++) { + iproc++; + if (iproc == nprocs) iproc = 0; + if (remap_3d_collide(&out,&inarray[iproc],&overlap)) { + plan->recv_proc[nrecv] = iproc; + plan->recv_bufloc[nrecv] = ibuf; + + if (permute == 0) { + plan->recv_offset[nrecv] = nqty * + ((overlap.klo-out.klo)*out.jsize*out.isize + + (overlap.jlo-out.jlo)*out.isize + (overlap.ilo-out.ilo)); + plan->unpackplan[nrecv].nfast = nqty*overlap.isize; + plan->unpackplan[nrecv].nmid = overlap.jsize; + plan->unpackplan[nrecv].nslow = overlap.ksize; + plan->unpackplan[nrecv].nstride_line = nqty*out.isize; + plan->unpackplan[nrecv].nstride_plane = nqty*out.jsize*out.isize; + plan->unpackplan[nrecv].nqty = nqty; + } + else if (permute == 1) { + plan->recv_offset[nrecv] = nqty * + ((overlap.ilo-out.ilo)*out.ksize*out.jsize + + (overlap.klo-out.klo)*out.jsize + (overlap.jlo-out.jlo)); + plan->unpackplan[nrecv].nfast = overlap.isize; + plan->unpackplan[nrecv].nmid = overlap.jsize; + plan->unpackplan[nrecv].nslow = overlap.ksize; + plan->unpackplan[nrecv].nstride_line = nqty*out.jsize; + plan->unpackplan[nrecv].nstride_plane = nqty*out.ksize*out.jsize; + plan->unpackplan[nrecv].nqty = nqty; + } + else { + plan->recv_offset[nrecv] = nqty * + ((overlap.jlo-out.jlo)*out.isize*out.ksize + + (overlap.ilo-out.ilo)*out.ksize + (overlap.klo-out.klo)); + plan->unpackplan[nrecv].nfast = overlap.isize; + plan->unpackplan[nrecv].nmid = overlap.jsize; + plan->unpackplan[nrecv].nslow = overlap.ksize; + plan->unpackplan[nrecv].nstride_line = nqty*out.ksize; + plan->unpackplan[nrecv].nstride_plane = nqty*out.isize*out.ksize; + plan->unpackplan[nrecv].nqty = nqty; + } + + plan->recv_size[nrecv] = nqty*overlap.isize*overlap.jsize*overlap.ksize; + ibuf += plan->recv_size[nrecv]; + nrecv++; + } + } + + // plan->nrecv = # of recvs not including self + + if (nrecv && plan->recv_proc[nrecv-1] == me) plan->nrecv = nrecv - 1; + else plan->nrecv = nrecv; + + // init remaining fields in remap plan + + plan->memory = memory; + + if (nrecv == plan->nrecv) plan->self = 0; + else plan->self = 1; + + + // the plan->d_sendbuf and plan->d_recvbuf are used by both the + // collective & non-collective implementations. + // For non-collective, the buffer size is MAX(send_size) for any one send + + // find biggest send message (not including self) and malloc space for it + + size = 0; + for (nsend = 0; nsend < plan->nsend; nsend++) + size = MAX(size,plan->send_size[nsend]); + + if (size) { + plan->d_sendbuf = typename FFT_AT::t_FFT_SCALAR_1d("remap3d:sendbuf",size); + if (!plan->d_sendbuf.data()) return nullptr; + } + + // if requested, allocate internal scratch space for recvs, + // only need it if I will receive any data (including self) + + if (memory == 1) { + if (nrecv > 0) { + plan->d_scratch = + typename FFT_AT::t_FFT_SCALAR_1d("remap3d:scratch",nqty*out.isize*out.jsize*out.ksize); + if (!plan->d_scratch.data()) return nullptr; + } + } + + // Non-collectives do not use MPI Communicator Groups + + MPI_Comm_dup(comm,&plan->comm); + } else { + // count send & recv collides, including self + + nsend = 0; + nrecv = 0; + for (i = 0; i < nprocs; i++) { + nsend += remap_3d_collide(&in,&outarray[i],&overlap); + nrecv += remap_3d_collide(&out,&inarray[i],&overlap); + } + + // malloc space for send & recv info + + if (nsend) { + plan->pack = PackKokkos::pack_3d; + + plan->send_offset = (int *) malloc(nsend*sizeof(int)); + plan->send_size = (int *) malloc(nsend*sizeof(int)); + plan->send_proc = (int *) malloc(nsend*sizeof(int)); + plan->packplan = (struct pack_plan_3d *) + malloc(nsend*sizeof(struct pack_plan_3d)); + + if (plan->send_offset == nullptr || plan->send_size == nullptr || + plan->send_proc == nullptr || plan->packplan == nullptr) return nullptr; + } + + if (nrecv) { + if (permute == 0) + plan->unpack = PackKokkos::unpack_3d; + else if (permute == 1) { + if (nqty == 1) + plan->unpack = PackKokkos::unpack_3d_permute1_1; + else if (nqty == 2) + plan->unpack = PackKokkos::unpack_3d_permute1_2; + else + plan->unpack = PackKokkos::unpack_3d_permute1_n; + } + else if (permute == 2) { + if (nqty == 1) + plan->unpack = PackKokkos::unpack_3d_permute2_1; + else if (nqty == 2) + plan->unpack = PackKokkos::unpack_3d_permute2_2; + else + plan->unpack = PackKokkos::unpack_3d_permute2_n; + } + + plan->recv_offset = (int *) malloc(nrecv*sizeof(int)); + plan->recv_size = (int *) malloc(nrecv*sizeof(int)); + plan->recv_proc = (int *) malloc(nrecv*sizeof(int)); + plan->recv_bufloc = (int *) malloc(nrecv*sizeof(int)); + plan->request = (MPI_Request *) malloc(nrecv*sizeof(MPI_Request)); + plan->unpackplan = (struct pack_plan_3d *) + malloc(nrecv*sizeof(struct pack_plan_3d)); + + if (plan->recv_offset == nullptr || plan->recv_size == nullptr || + plan->recv_proc == nullptr || plan->recv_bufloc == nullptr || + plan->request == nullptr || plan->unpackplan == nullptr) return nullptr; + } + + // store send info, with self as last entry + + nsend = 0; + iproc = me; + for (i = 0; i < nprocs; i++) { + iproc++; + if (iproc == nprocs) iproc = 0; + if (remap_3d_collide(&in,&outarray[iproc],&overlap)) { + plan->send_proc[nsend] = iproc; + plan->send_offset[nsend] = nqty * + ((overlap.klo-in.klo)*in.jsize*in.isize + + ((overlap.jlo-in.jlo)*in.isize + overlap.ilo-in.ilo)); + plan->packplan[nsend].nfast = nqty*overlap.isize; + plan->packplan[nsend].nmid = overlap.jsize; + plan->packplan[nsend].nslow = overlap.ksize; + plan->packplan[nsend].nstride_line = nqty*in.isize; + plan->packplan[nsend].nstride_plane = nqty*in.jsize*in.isize; + plan->packplan[nsend].nqty = nqty; + plan->send_size[nsend] = nqty*overlap.isize*overlap.jsize*overlap.ksize; + nsend++; + } + } + + // plan->nsend = # of sends not including self + + plan->nsend = nsend; + + // store recv info, with self as last entry + + ibuf = 0; + nrecv = 0; + iproc = me; + + for (i = 0; i < nprocs; i++) { + iproc++; + if (iproc == nprocs) iproc = 0; + if (remap_3d_collide(&out,&inarray[iproc],&overlap)) { + plan->recv_proc[nrecv] = iproc; + plan->recv_bufloc[nrecv] = ibuf; + + if (permute == 0) { + plan->recv_offset[nrecv] = nqty * + ((overlap.klo-out.klo)*out.jsize*out.isize + + (overlap.jlo-out.jlo)*out.isize + (overlap.ilo-out.ilo)); + plan->unpackplan[nrecv].nfast = nqty*overlap.isize; + plan->unpackplan[nrecv].nmid = overlap.jsize; + plan->unpackplan[nrecv].nslow = overlap.ksize; + plan->unpackplan[nrecv].nstride_line = nqty*out.isize; + plan->unpackplan[nrecv].nstride_plane = nqty*out.jsize*out.isize; + plan->unpackplan[nrecv].nqty = nqty; + } + else if (permute == 1) { + plan->recv_offset[nrecv] = nqty * + ((overlap.ilo-out.ilo)*out.ksize*out.jsize + + (overlap.klo-out.klo)*out.jsize + (overlap.jlo-out.jlo)); + plan->unpackplan[nrecv].nfast = overlap.isize; + plan->unpackplan[nrecv].nmid = overlap.jsize; + plan->unpackplan[nrecv].nslow = overlap.ksize; + plan->unpackplan[nrecv].nstride_line = nqty*out.jsize; + plan->unpackplan[nrecv].nstride_plane = nqty*out.ksize*out.jsize; + plan->unpackplan[nrecv].nqty = nqty; + } + else { + plan->recv_offset[nrecv] = nqty * + ((overlap.jlo-out.jlo)*out.isize*out.ksize + + (overlap.ilo-out.ilo)*out.ksize + (overlap.klo-out.klo)); + plan->unpackplan[nrecv].nfast = overlap.isize; + plan->unpackplan[nrecv].nmid = overlap.jsize; + plan->unpackplan[nrecv].nslow = overlap.ksize; + plan->unpackplan[nrecv].nstride_line = nqty*out.ksize; + plan->unpackplan[nrecv].nstride_plane = nqty*out.isize*out.ksize; + plan->unpackplan[nrecv].nqty = nqty; + } + + plan->recv_size[nrecv] = nqty*overlap.isize*overlap.jsize*overlap.ksize; + ibuf += plan->recv_size[nrecv]; + nrecv++; + } + } + + // plan->nrecv = # of recvs not including self + // for collectives include self in the nsend list + + plan->nrecv = nrecv; + + // create sub-comm rank list + plan->commringlist = nullptr; - + // merge recv and send rank lists // ask Steve Plimpton about method to more accurately determine // maximum number of procs contributing to pencil - + int maxcommsize = nprocs; int *commringlist = (int *) malloc(maxcommsize*sizeof(int)); int commringlen = 0; - + for (i = 0; i < nrecv; i++) { commringlist[i] = plan->recv_proc[i]; commringlen++; } - + for (i = 0; i < nsend; i++) { int foundentry = 0; for (j = 0; j < commringlen;j++) @@ -493,9 +673,9 @@ struct remap_plan_3d_kokkos* RemapKokkos::remap_3d_creat commringlen++; } } - + // sort initial commringlist - + int swap = 0; for (i = 0 ; i < (commringlen - 1); i++) { for (j = 0 ; j < commringlen - i - 1; j++) { @@ -506,12 +686,12 @@ struct remap_plan_3d_kokkos* RemapKokkos::remap_3d_creat } } } - + // collide all inarray extents for the comm ring with all output // extents and all outarray extents for the comm ring with all input // extents - if there is a collison add the rank to the comm ring, // keep iterating until nothing is added to commring - + int commringappend = 1; while (commringappend) { int newcommringlen = commringlen; @@ -519,7 +699,7 @@ struct remap_plan_3d_kokkos* RemapKokkos::remap_3d_creat for (i = 0; i < commringlen; i++) { for (j = 0; j < nprocs; j++) { if (remap_3d_collide(&inarray[commringlist[i]], - &outarray[j],&overlap)) { + &outarray[j],&overlap)) { int alreadyinlist = 0; for (int k = 0; k < newcommringlen; k++) { if (commringlist[k] == j) { @@ -532,7 +712,7 @@ struct remap_plan_3d_kokkos* RemapKokkos::remap_3d_creat } } if (remap_3d_collide(&outarray[commringlist[i]], - &inarray[j],&overlap)) { + &inarray[j],&overlap)) { int alreadyinlist = 0; for (int k = 0 ; k < newcommringlen; k++) { if (commringlist[k] == j) alreadyinlist = 1; @@ -546,9 +726,9 @@ struct remap_plan_3d_kokkos* RemapKokkos::remap_3d_creat } commringlen = newcommringlen; } - + // sort the final commringlist - + for (i = 0 ; i < ( commringlen - 1 ); i++) { for (j = 0 ; j < commringlen - i - 1; j++) { if (commringlist[j] > commringlist[j+1]) { @@ -558,80 +738,52 @@ struct remap_plan_3d_kokkos* RemapKokkos::remap_3d_creat } } } - + // resize commringlist to final size - + commringlist = (int *) realloc(commringlist, commringlen*sizeof(int)); - + // set the plan->commringlist - + plan->commringlen = commringlen; plan->commringlist = commringlist; - } - - // plan->nrecv = # of recvs not including self - // for collectives include self in the nsend list - - if (nrecv && plan->recv_proc[nrecv-1] == me) { - if (plan->usecollective) plan->nrecv = nrecv; - else plan->nrecv = nrecv - 1; - } else plan->nrecv = nrecv; - - // init remaining fields in remap plan - - plan->memory = memory; - - if (nrecv == plan->nrecv) plan->self = 0; - else plan->self = 1; - - // free locally malloced space - - free(inarray); - free(outarray); - - // the plan->d_sendbuf and plan->d_recvbuf are used by both the - // collective & non-collective implementations. - // For non-collective, the buffer size is MAX(send_size) for any one send - // For collective, the buffer size is SUM(send_size) for all sends - - if (!plan->usecollective) { - - // find biggest send message (not including self) and malloc space for it - - size = 0; - for (nsend = 0; nsend < plan->nsend; nsend++) - size = MAX(size,plan->send_size[nsend]); - - if (size) { - plan->d_sendbuf = typename FFT_AT::t_FFT_SCALAR_1d("remap3d:sendbuf",size); - if (!plan->d_sendbuf.data()) return nullptr; - } - } else { - + + // init remaining fields in remap plan + + plan->memory = memory; + + if (nrecv == plan->nrecv) plan->self = 0; + else plan->self = 1; + + // the plan->d_sendbuf and plan->d_recvbuf are used by both the + // collective & non-collective implementations. + // For non-collective, the buffer size is MAX(send_size) for any one send + // For collective, the buffer size is SUM(send_size) for all sends + // allocate buffer for all send messages (including self) // the method to allocate receive scratch space is sufficient // for collectives - + size = 0; for (nsend = 0; nsend < plan->nsend; nsend++) size += plan->send_size[nsend]; - + if (size) { plan->d_sendbuf = typename FFT_AT::t_FFT_SCALAR_1d("remap3d:sendbuf",size); if (!plan->d_sendbuf.data()) return nullptr; } - + // allocate buffers for send and receive counts, displacements - + if (plan->commringlen) { plan->sendcnts = (int *) malloc(sizeof(int) * plan->commringlen); plan->rcvcnts = (int *) malloc(sizeof(int) * plan->commringlen); plan->sdispls = (int *) malloc(sizeof(int) * plan->commringlen); plan->rdispls = (int *) malloc(sizeof(int) * plan->commringlen); plan->nrecvmap = (int *) malloc(sizeof(int) * plan->commringlen); - + // populate buffers for send counts & displacements - + int currentSendBufferOffset = 0; for (isend = 0; isend < plan->commringlen; isend++) { plan->sendcnts[isend] = 0; @@ -646,9 +798,9 @@ struct remap_plan_3d_kokkos* RemapKokkos::remap_3d_creat } } } - + // populate buffers for recv counts & displacements - + int currentRecvBufferOffset = 0; for (irecv = 0; irecv < plan->commringlen; irecv++) { plan->rcvcnts[irecv] = 0; @@ -666,41 +818,42 @@ struct remap_plan_3d_kokkos* RemapKokkos::remap_3d_creat } } } - } - - // if requested, allocate internal scratch space for recvs, - // only need it if I will receive any data (including self) - - if (memory == 1) { - if (nrecv > 0) { - plan->d_scratch = - typename FFT_AT::t_FFT_SCALAR_1d("remap3d:scratch",nqty*out.isize*out.jsize*out.ksize); - if (!plan->d_scratch.data()) return nullptr; + + // if requested, allocate internal scratch space for recvs, + // only need it if I will receive any data (including self) + + if (memory == 1) { + if (nrecv > 0) { + plan->d_scratch = + typename FFT_AT::t_FFT_SCALAR_1d("remap3d:scratch",nqty*out.isize*out.jsize*out.ksize); + if (!plan->d_scratch.data()) return nullptr; + } } + + // if using collective and the commringlist is NOT empty create a + // communicator for the plan based off an MPI_Group created with + // ranks from the commringlist + + if (plan->commringlen > 0) { + MPI_Group orig_group, new_group; + MPI_Comm_group(comm, &orig_group); + MPI_Group_incl(orig_group, plan->commringlen, + plan->commringlist, &new_group); + MPI_Comm_create(comm, new_group, &plan->comm); + } + + // if using collective and the comm ring list is empty create + // a communicator for the plan with an empty group + + else + MPI_Comm_create(comm, MPI_GROUP_EMPTY, &plan->comm); + } - // if using collective and the commringlist is NOT empty create a - // communicator for the plan based off an MPI_Group created with - // ranks from the commringlist + // free locally malloced space - if ((plan->usecollective && (plan->commringlen > 0))) { - MPI_Group orig_group, new_group; - MPI_Comm_group(comm, &orig_group); - MPI_Group_incl(orig_group, plan->commringlen, - plan->commringlist, &new_group); - MPI_Comm_create(comm, new_group, &plan->comm); - } - - // if using collective and the comm ring list is empty create - // a communicator for the plan with an empty group - - else if ((plan->usecollective) && (plan->commringlen == 0)) { - MPI_Comm_create(comm, MPI_GROUP_EMPTY, &plan->comm); - } - - // not using collective - dup comm - - else MPI_Comm_dup(comm,&plan->comm); + free(inarray); + free(outarray); // return pointer to plan From 71f82e70ef896f76f22f98d60f2bf396ac20763f Mon Sep 17 00:00:00 2001 From: Nick Hagerty Date: Thu, 25 Apr 2024 13:16:03 -0400 Subject: [PATCH 007/314] Refactored kspace+kokkos collective remap. Need to go back and tidy up memory allocations --- src/KOKKOS/remap_kokkos.cpp | 381 ++++++++++++++---------------------- 1 file changed, 150 insertions(+), 231 deletions(-) diff --git a/src/KOKKOS/remap_kokkos.cpp b/src/KOKKOS/remap_kokkos.cpp index 1dcf6c4938..fafb3dc37b 100644 --- a/src/KOKKOS/remap_kokkos.cpp +++ b/src/KOKKOS/remap_kokkos.cpp @@ -185,22 +185,17 @@ void RemapKokkos::remap_3d_kokkos(typename FFT_AT::t_FFT_SCALAR_1d d if (plan->commringlen > 0) { int isend,irecv; - // populate send data // buffers are allocated and count/displacement buffers // are populated in remap_3d_create_plan_kokkos - int currentSendBufferOffset = 0; + int numpacked = 0; for (isend = 0; isend < plan->commringlen; isend++) { - int foundentry = 0; - for (int i=0;(insend && !foundentry); i++) { - if (plan->send_proc[i] == plan->commringlist[isend]) { - foundentry = 1; - plan->pack(d_in,plan->send_offset[i], - plan->d_sendbuf,currentSendBufferOffset, - &plan->packplan[i]); - currentSendBufferOffset += plan->send_size[i]; - } + if (plan->sendcnts[isend] > 0) { + plan->pack(d_in,plan->send_offset[numpacked], + plan->d_sendbuf,plan->sdispls[isend], + &plan->packplan[numpacked]); + numpacked++; } } if (!plan->usegpu_aware) @@ -215,13 +210,13 @@ void RemapKokkos::remap_3d_kokkos(typename FFT_AT::t_FFT_SCALAR_1d d if (!plan->usegpu_aware) Kokkos::deep_copy(d_scratch,plan->h_scratch); - int currentRecvBufferOffset = 0; + numpacked = 0; for (irecv = 0; irecv < plan->commringlen; irecv++) { - if (plan->nrecvmap[irecv] > -1) { - plan->unpack(d_scratch,currentRecvBufferOffset, - d_out,plan->recv_offset[plan->nrecvmap[irecv]], - &plan->unpackplan[plan->nrecvmap[irecv]]); - currentRecvBufferOffset += plan->recv_size[plan->nrecvmap[irecv]]; + if (plan->rcvcnts[irecv] > 0) { + plan->unpack(d_scratch,plan->rdispls[irecv], + d_out,plan->recv_offset[numpacked], + &plan->unpackplan[numpacked]); + numpacked++; } } } @@ -505,31 +500,105 @@ struct remap_plan_3d_kokkos* RemapKokkos::remap_3d_creat MPI_Comm_dup(comm,&plan->comm); } else { + + // Improved approach - use an AllReduce to aggregate which ranks need to be included + // To do this, we build the local proc's send/receive list, then do an AllReduce + // to create the send/recv count for the Alltoallv + + // local arrays to be used in the allreduce + // start with max length -- nprocs. Unused entries will be removed later + + int *local_cnts = (int*) malloc(2*nprocs*sizeof(int)); + if (local_cnts == nullptr) return nullptr; + int *local_sendcnts = local_cnts; + int *local_recvcnts = (local_cnts + nprocs); + + // local arrays used to store the results of the allreduce + + int *global_cnts = (int*) malloc(2*nprocs*sizeof(int)); + if (global_cnts == nullptr) return nullptr; + int *global_sendcnts = global_cnts; + int *global_recvcnts = (global_cnts + nprocs); + // count send & recv collides, including self nsend = 0; nrecv = 0; for (i = 0; i < nprocs; i++) { - nsend += remap_3d_collide(&in,&outarray[i],&overlap); - nrecv += remap_3d_collide(&out,&inarray[i],&overlap); + local_sendcnts[i] = remap_3d_collide(&in,&outarray[i],&overlap); + local_recvcnts[i] = remap_3d_collide(&out,&inarray[i],&overlap); + nsend += local_sendcnts[i]; + nrecv += local_recvcnts[i]; } - // malloc space for send & recv info + // perform an AllReduce to get the counts from all other processors and build sendcnts list + + MPI_Allreduce(local_cnts, global_cnts, 2*nprocs, MPI_INT, MPI_SUM, comm); - if (nsend) { + // now remove procs that are 0 in send or recv to create minimized sendcnts/recvcnts for AlltoAllv + // also builds commringlist -- which is already sorted + + int *commringlist = (int*) malloc(nprocs * sizeof(int)); + int commringlen = 0; + + for (i = 0; i < nprocs; i++) { + if (global_sendcnts[i] > 0 || global_recvcnts[i] > 0) { + commringlist[commringlen] = i; + commringlen++; + } + } + + // resize commringlist to final size + + commringlist = (int *) realloc(commringlist, commringlen*sizeof(int)); + + // set the plan->commringlist + + plan->commringlen = commringlen; + plan->commringlist = commringlist; + + // clean up local buffers that are finished + + local_sendcnts = nullptr; + local_recvcnts = nullptr; + global_recvcnts = nullptr; + global_sendcnts = nullptr; + free(local_cnts); + free(global_cnts); + + // malloc space for send & recv info + // if the current proc is involved in any way in the communication, allocate space + // because of the Alltoallv, both send and recv have to be initialized even if + // only one of those is performed + + if (nsend || nrecv) { + + // send space + + plan->nsend = nsend; plan->pack = PackKokkos::pack_3d; plan->send_offset = (int *) malloc(nsend*sizeof(int)); - plan->send_size = (int *) malloc(nsend*sizeof(int)); - plan->send_proc = (int *) malloc(nsend*sizeof(int)); + plan->send_size = (int *) malloc(plan->commringlen*sizeof(int)); + + plan->sendcnts = (int *) malloc(plan->commringlen*sizeof(int)); + plan->sdispls = (int *) malloc(plan->commringlen*sizeof(int)); + + // unused + plan->send_proc = (int *) malloc(plan->commringlen*sizeof(int)); + + // only used when sendcnt > 0 + plan->packplan = (struct pack_plan_3d *) malloc(nsend*sizeof(struct pack_plan_3d)); if (plan->send_offset == nullptr || plan->send_size == nullptr || plan->send_proc == nullptr || plan->packplan == nullptr) return nullptr; - } - if (nrecv) { + // recv space + + plan->nrecv = nrecv; + if (permute == 0) plan->unpack = PackKokkos::unpack_3d; else if (permute == 1) { @@ -550,10 +619,18 @@ struct remap_plan_3d_kokkos* RemapKokkos::remap_3d_creat } plan->recv_offset = (int *) malloc(nrecv*sizeof(int)); - plan->recv_size = (int *) malloc(nrecv*sizeof(int)); + plan->recv_size = (int *) malloc(plan->commringlen*sizeof(int)); + + plan->rcvcnts = (int *) malloc(plan->commringlen*sizeof(int)); + plan->rdispls = (int *) malloc(plan->commringlen*sizeof(int)); + + // unused plan->recv_proc = (int *) malloc(nrecv*sizeof(int)); plan->recv_bufloc = (int *) malloc(nrecv*sizeof(int)); plan->request = (MPI_Request *) malloc(nrecv*sizeof(MPI_Request)); + + // only used when recvcnt > 0 + plan->unpackplan = (struct pack_plan_3d *) malloc(nrecv*sizeof(struct pack_plan_3d)); @@ -565,47 +642,56 @@ struct remap_plan_3d_kokkos* RemapKokkos::remap_3d_creat // store send info, with self as last entry nsend = 0; - iproc = me; - for (i = 0; i < nprocs; i++) { - iproc++; - if (iproc == nprocs) iproc = 0; + ibuf = 0; + int total_send_size = 0; + for (i = 0; i < plan->commringlen; i++) { + iproc = plan->commringlist[i]; if (remap_3d_collide(&in,&outarray[iproc],&overlap)) { - plan->send_proc[nsend] = iproc; + //plan->send_proc[nsend] = i; + // number of entries required for this pack's 3-d coords plan->send_offset[nsend] = nqty * ((overlap.klo-in.klo)*in.jsize*in.isize + - ((overlap.jlo-in.jlo)*in.isize + overlap.ilo-in.ilo)); + ((overlap.jlo-in.jlo)*in.isize + overlap.ilo-in.ilo)); plan->packplan[nsend].nfast = nqty*overlap.isize; plan->packplan[nsend].nmid = overlap.jsize; plan->packplan[nsend].nslow = overlap.ksize; plan->packplan[nsend].nstride_line = nqty*in.isize; plan->packplan[nsend].nstride_plane = nqty*in.jsize*in.isize; plan->packplan[nsend].nqty = nqty; - plan->send_size[nsend] = nqty*overlap.isize*overlap.jsize*overlap.ksize; + // total amount of overlap + plan->send_size[i] = nqty*overlap.isize*overlap.jsize*overlap.ksize; + plan->sendcnts[i] = plan->send_size[i]; + plan->sdispls[i] = ibuf; + ibuf += plan->send_size[i]; nsend++; + } else { + plan->send_size[i] = 0; + plan->sdispls[i] = ibuf; + plan->sendcnts[i] = 0; } + total_send_size += plan->send_size[i]; + } + + if (total_send_size) { + plan->d_sendbuf = typename FFT_AT::t_FFT_SCALAR_1d("remap3d:sendbuf",total_send_size); + if (!plan->d_sendbuf.data()) return nullptr; } - - // plan->nsend = # of sends not including self - - plan->nsend = nsend; // store recv info, with self as last entry ibuf = 0; nrecv = 0; - iproc = me; - for (i = 0; i < nprocs; i++) { - iproc++; - if (iproc == nprocs) iproc = 0; + for (i = 0; i < plan->commringlen; i++) { + iproc = plan->commringlist[i]; if (remap_3d_collide(&out,&inarray[iproc],&overlap)) { - plan->recv_proc[nrecv] = iproc; + //plan->recv_proc[nrecv] = iproc; plan->recv_bufloc[nrecv] = ibuf; if (permute == 0) { plan->recv_offset[nrecv] = nqty * ((overlap.klo-out.klo)*out.jsize*out.isize + - (overlap.jlo-out.jlo)*out.isize + (overlap.ilo-out.ilo)); + (overlap.jlo-out.jlo)*out.isize + (overlap.ilo-out.ilo)); plan->unpackplan[nrecv].nfast = nqty*overlap.isize; plan->unpackplan[nrecv].nmid = overlap.jsize; plan->unpackplan[nrecv].nslow = overlap.ksize; @@ -616,7 +702,7 @@ struct remap_plan_3d_kokkos* RemapKokkos::remap_3d_creat else if (permute == 1) { plan->recv_offset[nrecv] = nqty * ((overlap.ilo-out.ilo)*out.ksize*out.jsize + - (overlap.klo-out.klo)*out.jsize + (overlap.jlo-out.jlo)); + (overlap.klo-out.klo)*out.jsize + (overlap.jlo-out.jlo)); plan->unpackplan[nrecv].nfast = overlap.isize; plan->unpackplan[nrecv].nmid = overlap.jsize; plan->unpackplan[nrecv].nslow = overlap.ksize; @@ -627,7 +713,7 @@ struct remap_plan_3d_kokkos* RemapKokkos::remap_3d_creat else { plan->recv_offset[nrecv] = nqty * ((overlap.jlo-out.jlo)*out.isize*out.ksize + - (overlap.ilo-out.ilo)*out.ksize + (overlap.klo-out.klo)); + (overlap.ilo-out.ilo)*out.ksize + (overlap.klo-out.klo)); plan->unpackplan[nrecv].nfast = overlap.isize; plan->unpackplan[nrecv].nmid = overlap.jsize; plan->unpackplan[nrecv].nslow = overlap.ksize; @@ -636,192 +722,26 @@ struct remap_plan_3d_kokkos* RemapKokkos::remap_3d_creat plan->unpackplan[nrecv].nqty = nqty; } - plan->recv_size[nrecv] = nqty*overlap.isize*overlap.jsize*overlap.ksize; - ibuf += plan->recv_size[nrecv]; + plan->recv_size[i] = nqty*overlap.isize*overlap.jsize*overlap.ksize; + plan->rcvcnts[i] = plan->recv_size[i]; + plan->rdispls[i] = ibuf; + ibuf += plan->recv_size[i]; nrecv++; + } else { + plan->recv_size[i] = 0; + plan->rcvcnts[i] = 0; + plan->rdispls[i] = ibuf; } } - - // plan->nrecv = # of recvs not including self - // for collectives include self in the nsend list - - plan->nrecv = nrecv; - - // create sub-comm rank list - - plan->commringlist = nullptr; - - // merge recv and send rank lists - // ask Steve Plimpton about method to more accurately determine - // maximum number of procs contributing to pencil - - int maxcommsize = nprocs; - int *commringlist = (int *) malloc(maxcommsize*sizeof(int)); - int commringlen = 0; - - for (i = 0; i < nrecv; i++) { - commringlist[i] = plan->recv_proc[i]; - commringlen++; - } - - for (i = 0; i < nsend; i++) { - int foundentry = 0; - for (j = 0; j < commringlen;j++) - if (commringlist[j] == plan->send_proc[i]) foundentry = 1; - if (!foundentry) { - commringlist[commringlen] = plan->send_proc[i]; - commringlen++; - } - } - - // sort initial commringlist - - int swap = 0; - for (i = 0 ; i < (commringlen - 1); i++) { - for (j = 0 ; j < commringlen - i - 1; j++) { - if (commringlist[j] > commringlist[j+1]) { - swap = commringlist[j]; - commringlist[j] = commringlist[j+1]; - commringlist[j+1] = swap; - } - } - } - - // collide all inarray extents for the comm ring with all output - // extents and all outarray extents for the comm ring with all input - // extents - if there is a collison add the rank to the comm ring, - // keep iterating until nothing is added to commring - - int commringappend = 1; - while (commringappend) { - int newcommringlen = commringlen; - commringappend = 0; - for (i = 0; i < commringlen; i++) { - for (j = 0; j < nprocs; j++) { - if (remap_3d_collide(&inarray[commringlist[i]], - &outarray[j],&overlap)) { - int alreadyinlist = 0; - for (int k = 0; k < newcommringlen; k++) { - if (commringlist[k] == j) { - alreadyinlist = 1; - } - } - if (!alreadyinlist) { - commringlist[newcommringlen++] = j; - commringappend = 1; - } - } - if (remap_3d_collide(&outarray[commringlist[i]], - &inarray[j],&overlap)) { - int alreadyinlist = 0; - for (int k = 0 ; k < newcommringlen; k++) { - if (commringlist[k] == j) alreadyinlist = 1; - } - if (!alreadyinlist) { - commringlist[newcommringlen++] = j; - commringappend = 1; - } - } - } - } - commringlen = newcommringlen; - } - - // sort the final commringlist - - for (i = 0 ; i < ( commringlen - 1 ); i++) { - for (j = 0 ; j < commringlen - i - 1; j++) { - if (commringlist[j] > commringlist[j+1]) { - swap = commringlist[j]; - commringlist[j] = commringlist[j+1]; - commringlist[j+1] = swap; - } - } - } - - // resize commringlist to final size - - commringlist = (int *) realloc(commringlist, commringlen*sizeof(int)); - - // set the plan->commringlist - - plan->commringlen = commringlen; - plan->commringlist = commringlist; - + // init remaining fields in remap plan - + plan->memory = memory; - - if (nrecv == plan->nrecv) plan->self = 0; - else plan->self = 1; - - // the plan->d_sendbuf and plan->d_recvbuf are used by both the - // collective & non-collective implementations. - // For non-collective, the buffer size is MAX(send_size) for any one send - // For collective, the buffer size is SUM(send_size) for all sends - - // allocate buffer for all send messages (including self) - // the method to allocate receive scratch space is sufficient - // for collectives - - size = 0; - for (nsend = 0; nsend < plan->nsend; nsend++) - size += plan->send_size[nsend]; - - if (size) { - plan->d_sendbuf = typename FFT_AT::t_FFT_SCALAR_1d("remap3d:sendbuf",size); - if (!plan->d_sendbuf.data()) return nullptr; - } - - // allocate buffers for send and receive counts, displacements - - if (plan->commringlen) { - plan->sendcnts = (int *) malloc(sizeof(int) * plan->commringlen); - plan->rcvcnts = (int *) malloc(sizeof(int) * plan->commringlen); - plan->sdispls = (int *) malloc(sizeof(int) * plan->commringlen); - plan->rdispls = (int *) malloc(sizeof(int) * plan->commringlen); - plan->nrecvmap = (int *) malloc(sizeof(int) * plan->commringlen); - - // populate buffers for send counts & displacements - - int currentSendBufferOffset = 0; - for (isend = 0; isend < plan->commringlen; isend++) { - plan->sendcnts[isend] = 0; - plan->sdispls[isend] = 0; - int foundentry = 0; - for (int i=0;(insend && !foundentry); i++) { - if (plan->send_proc[i] == plan->commringlist[isend]) { - foundentry = 1; - plan->sendcnts[isend] = plan->send_size[i]; - plan->sdispls[isend] = currentSendBufferOffset; - currentSendBufferOffset += plan->send_size[i]; - } - } - } - - // populate buffers for recv counts & displacements - - int currentRecvBufferOffset = 0; - for (irecv = 0; irecv < plan->commringlen; irecv++) { - plan->rcvcnts[irecv] = 0; - plan->rdispls[irecv] = 0; - plan->nrecvmap[irecv] = -1; - int foundentry = 0; - for (int i=0;(inrecv && !foundentry); i++) { - if (plan->recv_proc[i] == plan->commringlist[irecv]) { - foundentry = 1; - plan->rcvcnts[irecv] = plan->recv_size[i]; - plan->rdispls[irecv] = currentRecvBufferOffset; - currentRecvBufferOffset += plan->recv_size[i]; - plan->nrecvmap[irecv] = i; - } - } - } - } - + plan->self = 0; + // if requested, allocate internal scratch space for recvs, // only need it if I will receive any data (including self) - + if (memory == 1) { if (nrecv > 0) { plan->d_scratch = @@ -829,25 +749,24 @@ struct remap_plan_3d_kokkos* RemapKokkos::remap_3d_creat if (!plan->d_scratch.data()) return nullptr; } } - + // if using collective and the commringlist is NOT empty create a // communicator for the plan based off an MPI_Group created with // ranks from the commringlist - + if (plan->commringlen > 0) { MPI_Group orig_group, new_group; MPI_Comm_group(comm, &orig_group); MPI_Group_incl(orig_group, plan->commringlen, - plan->commringlist, &new_group); + plan->commringlist, &new_group); MPI_Comm_create(comm, new_group, &plan->comm); } - + // if using collective and the comm ring list is empty create // a communicator for the plan with an empty group - + else MPI_Comm_create(comm, MPI_GROUP_EMPTY, &plan->comm); - } // free locally malloced space @@ -881,7 +800,7 @@ void RemapKokkos::remap_3d_destroy_plan_kokkos(struct remap_plan_3d_ free(plan->rcvcnts); free(plan->sdispls); free(plan->rdispls); - free(plan->nrecvmap); + //free(plan->nrecvmap); } } From 3f9d96d38db993c6dbc91145017d4b9fe0bc3b79 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 24 Apr 2024 01:55:13 -0400 Subject: [PATCH 008/314] make pip install packages in virtual environment --- .github/workflows/unittest-macos.yml | 2 ++ 1 file changed, 2 insertions(+) diff --git a/.github/workflows/unittest-macos.yml b/.github/workflows/unittest-macos.yml index f9c2a838d6..0a9d31bd84 100644 --- a/.github/workflows/unittest-macos.yml +++ b/.github/workflows/unittest-macos.yml @@ -43,6 +43,8 @@ jobs: working-directory: build run: | ccache -z + python3 -m venv macosenv + source macosenv/bin/activate python3 -m pip install numpy python3 -m pip install pyyaml cmake -C ../cmake/presets/clang.cmake \ From 8c3dab03b7969d3c52291f1407e15608393de2bd Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 24 Apr 2024 02:45:36 -0400 Subject: [PATCH 009/314] downgrade macOS to version 13 --- .github/workflows/unittest-macos.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/unittest-macos.yml b/.github/workflows/unittest-macos.yml index 0a9d31bd84..b0bc4b2727 100644 --- a/.github/workflows/unittest-macos.yml +++ b/.github/workflows/unittest-macos.yml @@ -15,7 +15,7 @@ jobs: build: name: MacOS Unit Test if: ${{ github.repository == 'lammps/lammps' }} - runs-on: macos-latest + runs-on: macos-13 env: CCACHE_DIR: ${{ github.workspace }}/.ccache From bd52e31128f19b6f7b87200f13f8ac9f8f8f9db6 Mon Sep 17 00:00:00 2001 From: Nick Hagerty Date: Sat, 11 May 2024 20:58:47 -0400 Subject: [PATCH 010/314] Added optimization to collective to local copy to self --- src/KOKKOS/remap_kokkos.cpp | 46 ++++++++++++++++++++++++++++++++++--- src/KOKKOS/remap_kokkos.h | 3 +++ 2 files changed, 46 insertions(+), 3 deletions(-) diff --git a/src/KOKKOS/remap_kokkos.cpp b/src/KOKKOS/remap_kokkos.cpp index fafb3dc37b..39b3aff4fa 100644 --- a/src/KOKKOS/remap_kokkos.cpp +++ b/src/KOKKOS/remap_kokkos.cpp @@ -105,6 +105,8 @@ void RemapKokkos::remap_3d_kokkos(typename FFT_AT::t_FFT_SCALAR_1d d { typename FFT_AT::t_FFT_SCALAR_1d d_scratch; + int me; + MPI_Comm_rank(plan->comm,&me); if (plan->memory == 0) d_scratch = d_buf; @@ -191,13 +193,17 @@ void RemapKokkos::remap_3d_kokkos(typename FFT_AT::t_FFT_SCALAR_1d d int numpacked = 0; for (isend = 0; isend < plan->commringlen; isend++) { - if (plan->sendcnts[isend] > 0) { + if (plan->sendcnts[isend]) { plan->pack(d_in,plan->send_offset[numpacked], plan->d_sendbuf,plan->sdispls[isend], &plan->packplan[numpacked]); numpacked++; } + else if (plan->commringlist[isend] == me && plan->self) { + numpacked++; + } } + if (!plan->usegpu_aware) Kokkos::deep_copy(plan->h_sendbuf,plan->d_sendbuf); @@ -210,14 +216,28 @@ void RemapKokkos::remap_3d_kokkos(typename FFT_AT::t_FFT_SCALAR_1d d if (!plan->usegpu_aware) Kokkos::deep_copy(d_scratch,plan->h_scratch); + // copy in -> scratch -> out for self data + + if (plan->self) { + plan->pack(d_in,plan->send_offset[plan->selfnsendloc], + plan->d_sendbuf,plan->sdispls[plan->selfcommringloc], + &plan->packplan[plan->selfnsendloc]); + plan->unpack(plan->d_sendbuf,plan->sdispls[plan->selfcommringloc], + d_out,plan->recv_offset[plan->selfnrecvloc], + &plan->unpackplan[plan->selfnrecvloc]); + } + numpacked = 0; for (irecv = 0; irecv < plan->commringlen; irecv++) { - if (plan->rcvcnts[irecv] > 0) { + if (plan->rcvcnts[irecv]) { plan->unpack(d_scratch,plan->rdispls[irecv], d_out,plan->recv_offset[numpacked], &plan->unpackplan[numpacked]); numpacked++; } + else if (plan->commringlist[irecv] == me && plan->self) { + numpacked++; + } } } } @@ -575,6 +595,10 @@ struct remap_plan_3d_kokkos* RemapKokkos::remap_3d_creat // send space + plan->selfcommringloc = -1; + plan->selfnsendloc = -1; + plan->selfnrecvloc = -1; + plan->nsend = nsend; plan->pack = PackKokkos::pack_3d; @@ -646,6 +670,10 @@ struct remap_plan_3d_kokkos* RemapKokkos::remap_3d_creat int total_send_size = 0; for (i = 0; i < plan->commringlen; i++) { iproc = plan->commringlist[i]; + if (iproc == me) { + plan->selfcommringloc = i; + plan->selfnsendloc = nsend; + } if (remap_3d_collide(&in,&outarray[iproc],&overlap)) { //plan->send_proc[nsend] = i; // number of entries required for this pack's 3-d coords @@ -684,6 +712,9 @@ struct remap_plan_3d_kokkos* RemapKokkos::remap_3d_creat for (i = 0; i < plan->commringlen; i++) { iproc = plan->commringlist[i]; + if (iproc == me) { + plan->selfnrecvloc = nrecv; + } if (remap_3d_collide(&out,&inarray[iproc],&overlap)) { //plan->recv_proc[nrecv] = iproc; plan->recv_bufloc[nrecv] = ibuf; @@ -737,7 +768,16 @@ struct remap_plan_3d_kokkos* RemapKokkos::remap_3d_creat // init remaining fields in remap plan plan->memory = memory; - plan->self = 0; + //plan->self = 0; + if (plan->sendcnts[plan->selfcommringloc]) { + plan->self = 1; + plan->sendcnts[plan->selfcommringloc] = 0; + plan->rcvcnts[plan->selfcommringloc] = 0; + } + else { + plan->self = 0; + } + // if requested, allocate internal scratch space for recvs, // only need it if I will receive any data (including self) diff --git a/src/KOKKOS/remap_kokkos.h b/src/KOKKOS/remap_kokkos.h index 9dbd8d683c..737b45a398 100644 --- a/src/KOKKOS/remap_kokkos.h +++ b/src/KOKKOS/remap_kokkos.h @@ -61,6 +61,9 @@ struct remap_plan_3d_kokkos { int *sdispls; // extraction location in send buffer for each rank int *rdispls; // extraction location in recv buffer for each rank int *nrecvmap; // maps receive index to rank index + int selfcommringloc; + int selfnsendloc; + int selfnrecvloc; }; template From c9049c090dc8d7a6b5d59d8517739e20861162b8 Mon Sep 17 00:00:00 2001 From: Nick Hagerty Date: Mon, 13 May 2024 15:47:25 -0400 Subject: [PATCH 011/314] Cleaned up memory deallocation logic, improved comments on remap_kokkos.h for collective fields --- src/KOKKOS/remap_kokkos.cpp | 54 ++++++++++++++++++++----------------- src/KOKKOS/remap_kokkos.h | 10 +++---- 2 files changed, 34 insertions(+), 30 deletions(-) diff --git a/src/KOKKOS/remap_kokkos.cpp b/src/KOKKOS/remap_kokkos.cpp index 39b3aff4fa..7ebe35dddb 100644 --- a/src/KOKKOS/remap_kokkos.cpp +++ b/src/KOKKOS/remap_kokkos.cpp @@ -608,9 +608,6 @@ struct remap_plan_3d_kokkos* RemapKokkos::remap_3d_creat plan->sendcnts = (int *) malloc(plan->commringlen*sizeof(int)); plan->sdispls = (int *) malloc(plan->commringlen*sizeof(int)); - // unused - plan->send_proc = (int *) malloc(plan->commringlen*sizeof(int)); - // only used when sendcnt > 0 plan->packplan = (struct pack_plan_3d *) @@ -648,11 +645,6 @@ struct remap_plan_3d_kokkos* RemapKokkos::remap_3d_creat plan->rcvcnts = (int *) malloc(plan->commringlen*sizeof(int)); plan->rdispls = (int *) malloc(plan->commringlen*sizeof(int)); - // unused - plan->recv_proc = (int *) malloc(nrecv*sizeof(int)); - plan->recv_bufloc = (int *) malloc(nrecv*sizeof(int)); - plan->request = (MPI_Request *) malloc(nrecv*sizeof(MPI_Request)); - // only used when recvcnt > 0 plan->unpackplan = (struct pack_plan_3d *) @@ -768,7 +760,7 @@ struct remap_plan_3d_kokkos* RemapKokkos::remap_3d_creat // init remaining fields in remap plan plan->memory = memory; - //plan->self = 0; + if (plan->sendcnts[plan->selfcommringloc]) { plan->self = 1; plan->sendcnts[plan->selfcommringloc] = 0; @@ -840,26 +832,38 @@ void RemapKokkos::remap_3d_destroy_plan_kokkos(struct remap_plan_3d_ free(plan->rcvcnts); free(plan->sdispls); free(plan->rdispls); - //free(plan->nrecvmap); } - } - // free internal arrays + if (plan->nsend) { + free(plan->send_offset); + free(plan->send_size); + free(plan->packplan); + } - if (plan->nsend || plan->self) { - free(plan->send_offset); - free(plan->send_size); - free(plan->send_proc); - free(plan->packplan); - } + if (plan->nrecv) { + free(plan->recv_offset); + free(plan->recv_size); + free(plan->unpackplan); + } + } else { + + // free arrays used in pt2pt communication - if (plan->nrecv || plan->self) { - free(plan->recv_offset); - free(plan->recv_size); - free(plan->recv_proc); - free(plan->recv_bufloc); - free(plan->request); - free(plan->unpackplan); + if (plan->nsend || plan->self) { + free(plan->send_offset); + free(plan->send_size); + free(plan->send_proc); + free(plan->packplan); + } + + if (plan->nrecv || plan->self) { + free(plan->recv_offset); + free(plan->recv_size); + free(plan->recv_proc); + free(plan->recv_bufloc); + free(plan->request); + free(plan->unpackplan); + } } // free plan itself diff --git a/src/KOKKOS/remap_kokkos.h b/src/KOKKOS/remap_kokkos.h index 737b45a398..b0ccdb342d 100644 --- a/src/KOKKOS/remap_kokkos.h +++ b/src/KOKKOS/remap_kokkos.h @@ -44,6 +44,7 @@ struct remap_plan_3d_kokkos { int *recv_size; // size of each recv message int *recv_proc; // proc to recv each message from int *recv_bufloc; // offset in scratch buf for each recv + int *nrecvmap; // maps receive index to rank index MPI_Request *request; // MPI request for each posted recv struct pack_plan_3d *unpackplan; // unpack plan for each recv message int nrecv; // # of recvs from other procs @@ -53,17 +54,16 @@ struct remap_plan_3d_kokkos { MPI_Comm comm; // group of procs performing remap int usecollective; // use collective or point-to-point MPI int usegpu_aware; // use GPU-Aware MPI or not - // variables specific to collective MPI + // variables for collective MPI only int commringlen; // length of commringlist int *commringlist; // ranks on communication ring of this plan int *sendcnts; // # of elements in send buffer for each rank int *rcvcnts; // # of elements in recv buffer for each rank int *sdispls; // extraction location in send buffer for each rank int *rdispls; // extraction location in recv buffer for each rank - int *nrecvmap; // maps receive index to rank index - int selfcommringloc; - int selfnsendloc; - int selfnrecvloc; + int selfcommringloc; // current proc's location in commringlist + int selfnsendloc; // current proc's location in send lists + int selfnrecvloc; // current proc's location in recv lists }; template From c4b1704bd369cdae625b1155ed9a98f1f012c577 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Fri, 7 Jun 2024 11:13:41 -0400 Subject: [PATCH 012/314] added kokkos_omp tests --- unittest/force-styles/test_bond_style.cpp | 105 ++++++ unittest/force-styles/test_dihedral_style.cpp | 105 ++++++ unittest/force-styles/test_fix_timestep.cpp | 299 ++++++++++++++++++ unittest/force-styles/test_improper_style.cpp | 102 ++++++ 4 files changed, 611 insertions(+) diff --git a/unittest/force-styles/test_bond_style.cpp b/unittest/force-styles/test_bond_style.cpp index 185d28089e..c01d71f7d7 100644 --- a/unittest/force-styles/test_bond_style.cpp +++ b/unittest/force-styles/test_bond_style.cpp @@ -531,6 +531,111 @@ TEST(BondStyle, omp) if (!verbose) ::testing::internal::GetCapturedStdout(); }; +TEST(BondStyle, kokkos_omp) +{ + if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP(); + if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); + if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) GTEST_SKIP(); + + LAMMPS::argv args = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite", + "-k", "on", "t", "4", "-sf", "kk"}; + + ::testing::internal::CaptureStdout(); + LAMMPS *lmp = init_lammps(args, test_config, true); + + std::string output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + + if (!lmp) { + std::cerr << "One or more prerequisite styles with /kk suffix\n" + "are not available in this LAMMPS configuration:\n"; + for (auto &prerequisite : test_config.prerequisites) { + std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n"; + } + GTEST_SKIP(); + } + + EXPECT_THAT(output, StartsWith("LAMMPS (")); + EXPECT_THAT(output, HasSubstr("Loop time")); + + // abort if running in parallel and not all atoms are local + const int nlocal = lmp->atom->nlocal; + ASSERT_EQ(lmp->atom->natoms, nlocal); + + // relax error a bit for KOKKOS package + double epsilon = 5.0 * test_config.epsilon; + + ErrorStats stats; + auto bond = lmp->force->bond; + + EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon); + EXPECT_STRESS("init_stress (newton on)", bond->virial, test_config.init_stress, 10 * epsilon); + + stats.reset(); + EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.init_energy, epsilon); + if (print_stats) std::cerr << "init_energy stats, newton on: " << stats << std::endl; + + if (!verbose) ::testing::internal::CaptureStdout(); + run_lammps(lmp); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + EXPECT_FORCES("run_forces (newton on)", lmp->atom, test_config.run_forces, 10 * epsilon); + EXPECT_STRESS("run_stress (newton on)", bond->virial, test_config.run_stress, 10 * epsilon); + + stats.reset(); + int id = lmp->modify->find_compute("sum"); + double energy = lmp->modify->compute[id]->compute_scalar(); + EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.run_energy, epsilon); + + // FIXME: this is currently broken ??? for KOKKOS with bond style hybrid + // needs to be fixed in the main code somewhere. Not sure where, though. + //if (test_config.bond_style.substr(0, 6) != "hybrid") + // EXPECT_FP_LE_WITH_EPS(bond->energy, energy, epsilon); + + if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl; + + if (!verbose) ::testing::internal::CaptureStdout(); + cleanup_lammps(lmp, test_config); + lmp = init_lammps(args, test_config, false); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + // skip over these tests if newton bond is forced to be on + if (lmp->force->newton_bond == 0) { + bond = lmp->force->bond; + + EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon); + EXPECT_STRESS("init_stress (newton off)", bond->virial, test_config.init_stress, + 10 * epsilon); + + stats.reset(); + EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.init_energy, epsilon); + if (print_stats) std::cerr << "init_energy stats, newton off:" << stats << std::endl; + + if (!verbose) ::testing::internal::CaptureStdout(); + run_lammps(lmp); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + EXPECT_FORCES("run_forces (newton off)", lmp->atom, test_config.run_forces, 10 * epsilon); + EXPECT_STRESS("run_stress (newton off)", bond->virial, test_config.run_stress, + 10 * epsilon); + + stats.reset(); + id = lmp->modify->find_compute("sum"); + energy = lmp->modify->compute[id]->compute_scalar(); + EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.run_energy, epsilon); + + // FIXME: this is currently broken ??? for KOKKOS with bond style hybrid + // needs to be fixed in the main code somewhere. Not sure where, though. + //if (test_config.bond_style.substr(0, 6) != "hybrid") + // EXPECT_FP_LE_WITH_EPS(bond->energy, energy, epsilon); + + if (print_stats) std::cerr << "run_energy stats, newton off:" << stats << std::endl; + } + + if (!verbose) ::testing::internal::CaptureStdout(); + cleanup_lammps(lmp, test_config); + if (!verbose) ::testing::internal::GetCapturedStdout(); +}; TEST(BondStyle, numdiff) { diff --git a/unittest/force-styles/test_dihedral_style.cpp b/unittest/force-styles/test_dihedral_style.cpp index efc37b9e03..b3d712417b 100644 --- a/unittest/force-styles/test_dihedral_style.cpp +++ b/unittest/force-styles/test_dihedral_style.cpp @@ -533,6 +533,111 @@ TEST(DihedralStyle, omp) if (!verbose) ::testing::internal::GetCapturedStdout(); }; +TEST(DihedralStyle, kokkos_omp) +{ + if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP(); + if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); + if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) GTEST_SKIP(); + + LAMMPS::argv args = {"DihedralStyle", "-log", "none", "-echo", "screen", "-nocite", + "-k", "on", "t", "4", "-sf", "kk"}; + + ::testing::internal::CaptureStdout(); + LAMMPS *lmp = init_lammps(args, test_config, true); + + std::string output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + + if (!lmp) { + std::cerr << "One or more prerequisite styles with /kk suffix\n" + "are not available in this LAMMPS configuration:\n"; + for (auto &prerequisite : test_config.prerequisites) { + std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n"; + } + GTEST_SKIP(); + } + + EXPECT_THAT(output, StartsWith("LAMMPS (")); + EXPECT_THAT(output, HasSubstr("Loop time")); + + // abort if running in parallel and not all atoms are local + const int nlocal = lmp->atom->nlocal; + ASSERT_EQ(lmp->atom->natoms, nlocal); + + // relax error a bit for KOKKOS package + double epsilon = 5.0 * test_config.epsilon; + + ErrorStats stats; + auto dihedral = lmp->force->dihedral; + + EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon); + EXPECT_STRESS("init_stress (newton on)", dihedral->virial, test_config.init_stress, + 10 * epsilon); + + stats.reset(); + EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.init_energy, epsilon); + if (print_stats) std::cerr << "init_energy stats, newton on: " << stats << std::endl; + + if (!verbose) ::testing::internal::CaptureStdout(); + run_lammps(lmp); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + EXPECT_FORCES("run_forces (newton on)", lmp->atom, test_config.run_forces, 10 * epsilon); + EXPECT_STRESS("run_stress (newton on)", dihedral->virial, test_config.run_stress, 10 * epsilon); + + stats.reset(); + int id = lmp->modify->find_compute("sum"); + double energy = lmp->modify->compute[id]->compute_scalar(); + EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon); + + // FIXME: this is currently broken ??? for KOKKOS with dihedral style hybrid + // needs to be fixed in the main code somewhere. Not sure where, though. + //if (test_config.dihedral_style.substr(0, 6) != "hybrid") + // EXPECT_FP_LE_WITH_EPS(dihedral->energy, energy, epsilon); + //if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl; + + if (!verbose) ::testing::internal::CaptureStdout(); + cleanup_lammps(lmp, test_config); + lmp = init_lammps(args, test_config, false); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + // skip over these tests if newton bond is forced to be on + if (lmp->force->newton_bond == 0) { + dihedral = lmp->force->dihedral; + + EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon); + EXPECT_STRESS("init_stress (newton off)", dihedral->virial, test_config.init_stress, + 10 * epsilon); + + stats.reset(); + EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.init_energy, epsilon); + if (print_stats) std::cerr << "init_energy stats, newton off:" << stats << std::endl; + + if (!verbose) ::testing::internal::CaptureStdout(); + run_lammps(lmp); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + EXPECT_FORCES("run_forces (newton off)", lmp->atom, test_config.run_forces, 10 * epsilon); + EXPECT_STRESS("run_stress (newton off)", dihedral->virial, test_config.run_stress, + 10 * epsilon); + + stats.reset(); + id = lmp->modify->find_compute("sum"); + energy = lmp->modify->compute[id]->compute_scalar(); + EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon); + + // FIXME: this is currently broken ??? for KOKKOS with dihedral style hybrid + // needs to be fixed in the main code somewhere. Not sure where, though. + //if (test_config.dihedral_style.substr(0, 6) != "hybrid") + // EXPECT_FP_LE_WITH_EPS(dihedral->energy, energy, epsilon); + + if (print_stats) std::cerr << "run_energy stats, newton off:" << stats << std::endl; + } + + if (!verbose) ::testing::internal::CaptureStdout(); + cleanup_lammps(lmp, test_config); + if (!verbose) ::testing::internal::GetCapturedStdout(); +}; TEST(DihedralStyle, numdiff) { diff --git a/unittest/force-styles/test_fix_timestep.cpp b/unittest/force-styles/test_fix_timestep.cpp index 2d2c2fa0b8..c1fd32817d 100644 --- a/unittest/force-styles/test_fix_timestep.cpp +++ b/unittest/force-styles/test_fix_timestep.cpp @@ -839,3 +839,302 @@ TEST(FixTimestep, omp) cleanup_lammps(lmp, test_config); if (!verbose) ::testing::internal::GetCapturedStdout(); }; + +TEST(FixTimestep, kokkos_omp) +{ + if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP(); + if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); + if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) GTEST_SKIP(); + + LAMMPS::argv args = {"FixTimestep", "-log", "none", "-echo", "screen", "-nocite", + "-k", "on", "t", "4", "-sf", "kk"}; + + ::testing::internal::CaptureStdout(); + LAMMPS *lmp = init_lammps(args, test_config); + std::string output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + + if (!lmp) { + std::cerr << "One or more prerequisite styles with /kk suffix\n" + "are not available in this LAMMPS configuration:\n"; + for (auto &prerequisite : test_config.prerequisites) { + std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n"; + } + GTEST_SKIP(); + } + + EXPECT_THAT(output, StartsWith("LAMMPS (")); + EXPECT_THAT(output, HasSubstr("Loop time")); + + // abort if running in parallel and not all atoms are local + const int nlocal = lmp->atom->nlocal; + ASSERT_EQ(lmp->atom->natoms, nlocal); + + // relax error a bit for KOKKOS package + double epsilon = 5.0 * test_config.epsilon; + // relax test precision when using pppm and single precision FFTs +#if defined(FFT_SINGLE) + if (lmp->force->kspace && utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8; +#endif + + ErrorStats stats; + + EXPECT_POSITIONS("run_pos (normal run, verlet)", lmp->atom, test_config.run_pos, epsilon); + EXPECT_VELOCITIES("run_vel (normal run, verlet)", lmp->atom, test_config.run_vel, epsilon); + + int ifix = lmp->modify->find_fix("test"); + if (ifix < 0) { + FAIL() << "ERROR: no fix defined with fix ID 'test'\n"; + } else { + Fix *fix = lmp->modify->fix[ifix]; + if (fix->thermo_virial) { + EXPECT_STRESS("run_stress (normal run, verlet)", fix->virial, test_config.run_stress, + epsilon); + } + + stats.reset(); + // global scalar + if (fix->scalar_flag) { + double value = fix->compute_scalar(); + EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon); + } + + // global vector + if (fix->vector_flag) { + int num = fix->size_vector; + EXPECT_EQ(num, test_config.global_vector.size()); + + for (int i = 0; i < num; ++i) + EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i), + epsilon); + } + + // check t_target for thermostats + + int dim = -1; + double *ptr = (double *)fix->extract("t_target", dim); + if ((ptr != nullptr) && (dim == 0)) { + int ivar = lmp->input->variable->find("t_target"); + if (ivar >= 0) { + double t_ref = atof(lmp->input->variable->retrieve("t_target")); + double t_target = *ptr; + EXPECT_FP_LE_WITH_EPS(t_target, t_ref, epsilon); + } + } + if (print_stats && stats.has_data()) + std::cerr << "global_data, normal run, verlet: " << stats << std::endl; + } + + if (!verbose) ::testing::internal::CaptureStdout(); + restart_lammps(lmp, test_config, false, false); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + EXPECT_POSITIONS("run_pos (restart, verlet)", lmp->atom, test_config.run_pos, epsilon); + EXPECT_VELOCITIES("run_vel (restart, verlet)", lmp->atom, test_config.run_vel, epsilon); + + ifix = lmp->modify->find_fix("test"); + if (ifix < 0) { + FAIL() << "ERROR: no fix defined with fix ID 'test'\n"; + } else { + Fix *fix = lmp->modify->fix[ifix]; + if (fix->thermo_virial) { + EXPECT_STRESS("run_stress (restart, verlet)", fix->virial, test_config.run_stress, + epsilon); + } + + stats.reset(); + + // global scalar + if (fix->scalar_flag) { + double value = fix->compute_scalar(); + EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon); + } + + // global vector + if (fix->vector_flag) { + int num = fix->size_vector; + EXPECT_EQ(num, test_config.global_vector.size()); + + for (int i = 0; i < num; ++i) + EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i), + epsilon); + } + if (print_stats && stats.has_data()) + std::cerr << "global_data, restart, verlet: " << stats << std::endl; + } + + if (lmp->atom->rmass == nullptr) { + if (!verbose) ::testing::internal::CaptureStdout(); + restart_lammps(lmp, test_config, true, false); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + EXPECT_POSITIONS("run_pos (rmass, verlet)", lmp->atom, test_config.run_pos, epsilon); + EXPECT_VELOCITIES("run_vel (rmass, verlet)", lmp->atom, test_config.run_vel, epsilon); + + ifix = lmp->modify->find_fix("test"); + if (ifix < 0) { + FAIL() << "ERROR: no fix defined with fix ID 'test'\n"; + } else { + Fix *fix = lmp->modify->fix[ifix]; + if (fix->thermo_virial) { + EXPECT_STRESS("run_stress (rmass, verlet)", fix->virial, test_config.run_stress, + epsilon); + } + + stats.reset(); + + // global scalar + if (fix->scalar_flag) { + double value = fix->compute_scalar(); + EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon); + } + + // global vector + if (fix->vector_flag) { + int num = fix->size_vector; + EXPECT_EQ(num, test_config.global_vector.size()); + + for (int i = 0; i < num; ++i) + EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i), + epsilon); + } + if (print_stats && stats.has_data()) + std::cerr << "global_data, rmass, verlet: " << stats << std::endl; + } + } + + // rigid fixes need work to test properly with r-RESPA, + // also, torque is not supported by respa/omp + ifix = lmp->modify->find_fix("test"); + if (!utils::strmatch(lmp->modify->fix[ifix]->style, "^rigid") && !lmp->atom->torque) { + + if (!verbose) ::testing::internal::CaptureStdout(); + cleanup_lammps(lmp, test_config); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + ::testing::internal::CaptureStdout(); + lmp = init_lammps(args, test_config, true); + output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + + // lower required precision by two orders of magnitude to accommodate respa + epsilon *= 100.0; + + EXPECT_POSITIONS("run_pos (normal run, respa)", lmp->atom, test_config.run_pos, epsilon); + EXPECT_VELOCITIES("run_vel (normal run, respa)", lmp->atom, test_config.run_vel, epsilon); + + ifix = lmp->modify->find_fix("test"); + if (ifix < 0) { + FAIL() << "ERROR: no fix defined with fix ID 'test'\n"; + } else { + Fix *fix = lmp->modify->fix[ifix]; + if (fix->thermo_virial) { + EXPECT_STRESS("run_stress (normal run, respa)", fix->virial, test_config.run_stress, + 1000 * epsilon); + } + + stats.reset(); + + // global scalar + if (fix->scalar_flag) { + double value = fix->compute_scalar(); + EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon); + } + + // global vector + if (fix->vector_flag) { + int num = fix->size_vector; + EXPECT_EQ(num, test_config.global_vector.size()); + + for (int i = 0; i < num; ++i) + EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i), + 10 * epsilon); + } + if (print_stats && stats.has_data()) + std::cerr << "global_data, normal run, respa: " << stats << std::endl; + } + + if (!verbose) ::testing::internal::CaptureStdout(); + restart_lammps(lmp, test_config, false, true); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + EXPECT_POSITIONS("run_pos (restart, respa)", lmp->atom, test_config.run_pos, epsilon); + EXPECT_VELOCITIES("run_vel (restart, respa)", lmp->atom, test_config.run_vel, epsilon); + + ifix = lmp->modify->find_fix("test"); + if (ifix < 0) { + FAIL() << "ERROR: no fix defined with fix ID 'test'\n"; + } else { + Fix *fix = lmp->modify->fix[ifix]; + if (fix->thermo_virial) { + EXPECT_STRESS("run_stress (restart, respa)", fix->virial, test_config.run_stress, + 1000 * epsilon); + } + + stats.reset(); + + // global scalar + if (fix->scalar_flag) { + double value = fix->compute_scalar(); + EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon); + } + + // global vector + if (fix->vector_flag) { + int num = fix->size_vector; + EXPECT_EQ(num, test_config.global_vector.size()); + + for (int i = 0; i < num; ++i) + EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i), + 10 * epsilon); + } + if (print_stats && stats.has_data()) + std::cerr << "global_data, restart, respa: " << stats << std::endl; + } + + if (lmp->atom->rmass == nullptr) { + if (!verbose) ::testing::internal::CaptureStdout(); + restart_lammps(lmp, test_config, true, true); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + EXPECT_POSITIONS("run_pos (rmass, respa)", lmp->atom, test_config.run_pos, epsilon); + EXPECT_VELOCITIES("run_vel (rmass, respa)", lmp->atom, test_config.run_vel, epsilon); + + ifix = lmp->modify->find_fix("test"); + if (ifix < 0) { + FAIL() << "ERROR: no fix defined with fix ID 'test'\n"; + } else { + Fix *fix = lmp->modify->fix[ifix]; + if (fix->thermo_virial) { + EXPECT_STRESS("run_stress (rmass, respa)", fix->virial, test_config.run_stress, + 1000 * epsilon); + } + + stats.reset(); + + // global scalar + if (fix->scalar_flag) { + double value = fix->compute_scalar(); + EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon); + } + + // global vector + if (fix->vector_flag) { + int num = fix->size_vector; + EXPECT_EQ(num, test_config.global_vector.size()); + + for (int i = 0; i < num; ++i) + EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i), + 10 * epsilon); + } + if (print_stats && stats.has_data()) + std::cerr << "global_data, rmass, respa: " << stats << std::endl; + } + } + } + + if (!verbose) ::testing::internal::CaptureStdout(); + cleanup_lammps(lmp, test_config); + if (!verbose) ::testing::internal::GetCapturedStdout(); +}; + diff --git a/unittest/force-styles/test_improper_style.cpp b/unittest/force-styles/test_improper_style.cpp index ba3618d3dc..5c82efffe2 100644 --- a/unittest/force-styles/test_improper_style.cpp +++ b/unittest/force-styles/test_improper_style.cpp @@ -526,6 +526,108 @@ TEST(ImproperStyle, omp) if (!verbose) ::testing::internal::GetCapturedStdout(); }; +TEST(ImproperStyle, kokkos_omp) +{ + if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP(); + if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); + + LAMMPS::argv args = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite", + "-pk", "omp", "4", "-sf", "omp"}; + + ::testing::internal::CaptureStdout(); + LAMMPS *lmp = init_lammps(args, test_config, true); + + std::string output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + + if (!lmp) { + std::cerr << "One or more prerequisite styles with /kk suffix\n" + "are not available in this LAMMPS configuration:\n"; + for (auto &prerequisite : test_config.prerequisites) { + std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n"; + } + GTEST_SKIP(); + } + + EXPECT_THAT(output, StartsWith("LAMMPS (")); + EXPECT_THAT(output, HasSubstr("Loop time")); + + // abort if running in parallel and not all atoms are local + const int nlocal = lmp->atom->nlocal; + ASSERT_EQ(lmp->atom->natoms, nlocal); + + // relax error a bit for KOKKOS package + double epsilon = 5.0 * test_config.epsilon; + + ErrorStats stats; + auto improper = lmp->force->improper; + + EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon); + EXPECT_STRESS("init_stress (newton on)", improper->virial, test_config.init_stress, + 10 * epsilon); + + stats.reset(); + EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.init_energy, epsilon); + if (print_stats) std::cerr << "init_energy stats, newton on: " << stats << std::endl; + + if (!verbose) ::testing::internal::CaptureStdout(); + run_lammps(lmp); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + EXPECT_FORCES("run_forces (newton on)", lmp->atom, test_config.run_forces, 10 * epsilon); + EXPECT_STRESS("run_stress (newton on)", improper->virial, test_config.run_stress, 10 * epsilon); + + stats.reset(); + int id = lmp->modify->find_compute("sum"); + double energy = lmp->modify->compute[id]->compute_scalar(); + EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.run_energy, epsilon); + // FIXME: this is currently broken ??? for KOKKOS with improper style hybrid + // needs to be fixed in the main code somewhere. Not sure where, though. + //if (test_config.improper_style.substr(0, 6) != "hybrid") + // EXPECT_FP_LE_WITH_EPS(improper->energy, energy, epsilon); + if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl; + + if (!verbose) ::testing::internal::CaptureStdout(); + cleanup_lammps(lmp, test_config); + lmp = init_lammps(args, test_config, false); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + // skip over these tests if newton bond is forced to be on + if (lmp->force->newton_bond == 0) { + improper = lmp->force->improper; + + EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon); + EXPECT_STRESS("init_stress (newton off)", improper->virial, test_config.init_stress, + 10 * epsilon); + + stats.reset(); + EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.init_energy, epsilon); + if (print_stats) std::cerr << "init_energy stats, newton off:" << stats << std::endl; + + if (!verbose) ::testing::internal::CaptureStdout(); + run_lammps(lmp); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + EXPECT_FORCES("run_forces (newton off)", lmp->atom, test_config.run_forces, 10 * epsilon); + EXPECT_STRESS("run_stress (newton off)", improper->virial, test_config.run_stress, + 10 * epsilon); + + stats.reset(); + id = lmp->modify->find_compute("sum"); + energy = lmp->modify->compute[id]->compute_scalar(); + EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.run_energy, epsilon); + // FIXME: this is currently broken ??? for KOKKOS with improper style hybrid + // needs to be fixed in the main code somewhere. Not sure where, though. + //if (test_config.improper_style.substr(0, 6) != "hybrid") + // EXPECT_FP_LE_WITH_EPS(improper->energy, energy, epsilon); + if (print_stats) std::cerr << "run_energy stats, newton off:" << stats << std::endl; + } + + if (!verbose) ::testing::internal::CaptureStdout(); + cleanup_lammps(lmp, test_config); + if (!verbose) ::testing::internal::GetCapturedStdout(); +}; + TEST(ImproperStyle, numdiff) { if (!LAMMPS::is_installed_pkg("EXTRA-FIX")) GTEST_SKIP(); From 0f4065f6cd0dffd6a078c815e2ee351b0668ead7 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Fri, 7 Jun 2024 15:41:14 -0400 Subject: [PATCH 013/314] Update test_improper_style.cpp --- unittest/force-styles/test_improper_style.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/unittest/force-styles/test_improper_style.cpp b/unittest/force-styles/test_improper_style.cpp index 5c82efffe2..0945699b93 100644 --- a/unittest/force-styles/test_improper_style.cpp +++ b/unittest/force-styles/test_improper_style.cpp @@ -532,7 +532,7 @@ TEST(ImproperStyle, kokkos_omp) if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); LAMMPS::argv args = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite", - "-pk", "omp", "4", "-sf", "omp"}; + "-k", "on", "t", "4", "-sf", "kk"}; ::testing::internal::CaptureStdout(); LAMMPS *lmp = init_lammps(args, test_config, true); From 1eb8afcba4403cbafe61d8ab4015961eb9062d18 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Fri, 7 Jun 2024 16:25:52 -0400 Subject: [PATCH 014/314] Update dihedral-charmmfsw.yaml --- .../tests/dihedral-charmmfsw.yaml | 138 +++++++++--------- 1 file changed, 73 insertions(+), 65 deletions(-) diff --git a/unittest/force-styles/tests/dihedral-charmmfsw.yaml b/unittest/force-styles/tests/dihedral-charmmfsw.yaml index 6d2035acc5..7471d01703 100644 --- a/unittest/force-styles/tests/dihedral-charmmfsw.yaml +++ b/unittest/force-styles/tests/dihedral-charmmfsw.yaml @@ -1,16 +1,24 @@ --- -lammps_version: 17 Feb 2022 -date_generated: Fri Mar 18 22:18:02 2022 -epsilon: 5.0e-12 +lammps_version: 17 Apr 2024 +tags: generated +date_generated: Fri Jun 7 16:23:40 2024 +epsilon: 5e-12 skip_tests: prerequisites: ! | atom full dihedral charmmfsw + pair lj/charmmfsw/coul/long + kspace ewald pre_commands: ! "" post_commands: ! | special_bonds charmm - pair_style lj/charmmfsw/coul/charmmfsh 7.0 8.0 + pair_style lj/charmmfsw/coul/long 7.0 8.0 pair_coeff * * 0.1 3.0 + pair_modify mix arithmetic + pair_modify table 0 + kspace_style ewald 1.0e-6 + kspace_modify gewald 0.3 + kspace_modify compute no input_file: in.fourmol dihedral_style: charmmfsw dihedral_coeff: ! | @@ -23,68 +31,68 @@ extract: ! "" natoms: 29 init_energy: 1317.959844120986 init_stress: ! |2- - 1.1266474992363544e+02 -1.4270359924600960e+01 -9.8394389999034431e+01 -1.4122826669412839e+02 1.1178234052730829e+02 -5.8711817976295805e+01 + 1.1266474992363544e+02 -1.4270359924600985e+01 -9.8394389999034431e+01 -1.4122826669412839e+02 1.1178234052730829e+02 -5.8711817976295805e+01 init_forces: ! |2 - 1 -8.9693997732828734e+00 -4.2090832180473811e+01 1.3129896410266406e+02 - 2 3.2939174268614089e+01 1.3776993828220547e+01 6.6047608190284564e+00 - 3 5.5339891213774308e+01 1.1132435962327280e+02 -3.9478906486222957e+02 - 4 -1.1853376295969241e+02 -2.8731355857128989e+01 1.2940461683448865e+02 - 5 -1.1704542931552981e+01 5.1612910145764337e+00 1.1531982356444204e-01 - 6 1.0315985347478912e+02 2.7858195004320272e+01 1.1495266502109652e+02 - 7 -8.8909058225650583e+01 -2.3837347272152069e+01 3.9392213448182849e+00 - 8 -5.5853617515784052e+01 1.3539223737174332e+01 -6.3713599961688189e+01 - 9 -1.0311156651288640e+02 -3.6164116725708757e+00 3.5075828453521936e+01 - 10 -4.3826637468354527e+01 -1.5710289244173734e+02 1.3864307003008477e+02 - 11 -2.1622582834796196e+02 -3.3219826841101195e+02 1.4556774326995796e+02 - 12 7.1412702974492348e+01 -4.9974052650356612e+01 1.0723258124306223e+01 - 13 1.2983841333488790e+01 3.6226253549259608e+00 -1.7369216643277348e+01 - 14 2.1111361658245866e+02 4.1312473179030422e+02 -1.8177665169218727e+02 - 15 6.6205967662062449e+01 7.9562081373822039e+01 -9.6816806108613221e+01 - 16 7.8024062158787302e+01 3.4094331075850761e+01 5.9763314082458487e+00 - 17 1.7445214070241107e+01 -6.4435014330300476e+01 2.9813113022057500e+01 - 18 2.0800160412943211e-01 2.2891124106778022e+00 3.4660835897877700e+00 - 19 -8.0963080390688746e-01 -2.4045945217436877e+00 -1.8583563864926739e-01 - 20 -3.8753637434211785e-02 -5.5448402782730866e-01 -6.7086657947375039e-01 - 21 -1.3905969243613909e+00 9.2263911023596146e-01 2.4245678407761346e+00 - 22 1.3613731081665018e-01 8.4084293030416840e-02 -8.1025131035386821e-01 - 23 4.1866083933707599e-01 -5.5509350762570908e-02 -7.0997382727305158e-01 - 24 7.1694861345295280e-01 -2.3511767137443013e-01 8.0781359710835909e-01 - 25 -1.0629765873976795e+00 -1.8433966653787029e-01 -1.2964080715678894e+00 - 26 -3.5304755132121918e-01 -1.9129024515386733e-01 -4.7932022297094667e-01 - 27 -7.5085140414840501e-01 -2.1332740916449014e-01 -3.4556428061080330e-01 - 28 3.0509542011027740e-01 4.6221002204910822e-02 8.8498260667955922e-02 - 29 1.1311031171809240e+00 4.1894808967987129e-01 6.1703656720310460e-02 -run_energy: 1317.131427833181 + 1 -8.4495823087185045e+00 -4.2093267311705702e+01 1.3127601096975565e+02 + 2 3.2955286246430603e+01 1.4197862367303932e+01 6.5737468396698198e+00 + 3 5.5379495674167998e+01 1.1132071223210043e+02 -3.9482412875033083e+02 + 4 -1.1858181316779913e+02 -2.8990527442440381e+01 1.2941802628776989e+02 + 5 -1.1725492019162079e+01 4.9957619825587676e+00 -3.0833481208284885e-02 + 6 1.0265333887870889e+02 2.6871874547968563e+01 1.1613264119135926e+02 + 7 -8.8669444103938488e+01 -2.3270351424100422e+01 3.3781558210189599e+00 + 8 -5.6033173544494232e+01 1.5086553258749724e+01 -6.4873650226542736e+01 + 9 -1.0305783201835528e+02 -4.1694415283402950e+00 3.5635076710354952e+01 + 10 -4.3800895211309843e+01 -1.5717189146372669e+02 1.3863857167187743e+02 + 11 -2.1612127645703450e+02 -3.3255620636228798e+02 1.4567907068057804e+02 + 12 7.0801896755869336e+01 -4.9080793932425259e+01 1.0551732324411901e+01 + 13 1.3070532642211209e+01 3.5439498581558277e+00 -1.7387037727207378e+01 + 14 2.1125526955379084e+02 4.1303923294612446e+02 -1.8185565171257250e+02 + 15 6.6273615987383451e+01 7.9487781984517156e+01 -9.6811594036094661e+01 + 16 7.8648715327068601e+01 3.2632780804105394e+01 5.6133424643389045e+00 + 17 1.6997670471627025e+01 -6.3564865442710733e+01 3.0643412719807134e+01 + 18 -2.9782217093586932e-01 9.0977876216714204e-01 5.3713429327160087e+00 + 19 -6.6315223000143964e-01 -1.7839727477482548e+00 -1.1513239800708586e+00 + 20 2.0674863286431353e-01 7.2059999679532930e-02 -1.6408287496352498e+00 + 21 -1.8073798905964571e+00 2.1168316232834064e-01 4.1082142847656966e+00 + 22 3.2816238237015610e-01 2.8407694001718581e-01 -1.6814470254759213e+00 + 23 7.0151519587332423e-01 3.9079005819215124e-01 -1.5341532061974170e+00 + 24 1.1307164354518966e+00 -2.5367929767337531e+00 1.5248610042874839e+00 + 25 -1.4493138048482663e+00 8.2285992018801579e-01 -1.7696224878524753e+00 + 26 -3.8764215782897815e-01 1.1220736742810804e+00 -7.9026410030298877e-01 + 27 -1.6517613920874896e-01 -2.6637900606557841e+00 7.6582304907420817e-01 + 28 -1.1637543282823337e-01 1.2457697274803017e+00 -4.7750942874139402e-01 + 29 9.2340647324242942e-01 1.6462984669571890e+00 -4.8198403955260793e-01 +run_energy: 1317.1311369402445 run_stress: ! |2- - 1.1432271538886499e+02 -1.5603844203952541e+01 -9.8718871184912416e+01 -1.4093580634465189e+02 1.1435865928680047e+02 -5.7664143378423546e+01 + 1.1432070958868700e+02 -1.5600786121398151e+01 -9.8719923467288822e+01 -1.4093405614329879e+02 1.1435750690497653e+02 -5.7663186847584967e+01 run_forces: ! |2 - 1 -8.5717926119025947e+00 -4.3091412260618227e+01 1.3316006725249042e+02 - 2 3.1997674214676874e+01 1.3654655784189870e+01 6.2828676384712061e+00 - 3 5.5770382737530170e+01 1.1281783434187146e+02 -3.9721453377879095e+02 - 4 -1.1789680795379847e+02 -2.8447706749956993e+01 1.2952665428714013e+02 - 5 -1.1819996113850017e+01 5.0146666822935302e+00 3.2281792318776925e-02 - 6 1.0058447730534851e+02 2.4972369765865452e+01 1.1633752546321533e+02 - 7 -8.8848296871465919e+01 -2.4542246520962529e+01 4.1058609991775068e+00 - 8 -5.2109635323526945e+01 1.7483153474801384e+01 -6.4894524111023628e+01 - 9 -1.0299581329057062e+02 -3.0071901661917311e+00 3.4614355229661122e+01 - 10 -4.6248656852080643e+01 -1.5989736943052526e+02 1.3946110129960286e+02 - 11 -2.0744046131487352e+02 -3.1349391104875059e+02 1.3657355191843646e+02 - 12 7.1878446763226236e+01 -5.0535379590486308e+01 1.0860480569904183e+01 - 13 1.2656630660306188e+01 3.5801817290072018e+00 -1.6968929416398453e+01 - 14 2.0156828471782353e+02 3.9593474256507108e+02 -1.7304498843642651e+02 - 15 6.6938931982383480e+01 7.9950072669406069e+01 -9.7082424123877473e+01 - 16 7.9480812177410172e+01 3.5274424529763422e+01 6.1163506563185468e+00 - 17 1.6544041468715115e+01 -6.5589692620159624e+01 2.9781616838343403e+01 - 18 2.1267286099045599e-01 2.2942619216574771e+00 3.4659719272782654e+00 - 19 -8.1337490705231874e-01 -2.4098575977295353e+00 -1.8396289009644590e-01 - 20 -3.7941149699885969e-02 -5.5340608883683873e-01 -6.6993848517114352e-01 - 21 -1.3889998509458839e+00 9.1890355468961316e-01 2.4229472564481020e+00 - 22 1.3595436261854707e-01 8.5481963099478642e-02 -8.0999717836214991e-01 - 23 4.1797076633887387e-01 -5.5351208630107784e-02 -7.0920364554695203e-01 - 24 7.1594583142507817e-01 -2.3421203522820028e-01 8.0152300676926436e-01 - 25 -1.0620978751652836e+00 -1.8302578820695936e-01 -1.2914119694215400e+00 - 26 -3.5226930669430428e-01 -1.9104656198469849e-01 -4.7741349806842143e-01 - 27 -7.4942338430179933e-01 -2.1202918409495525e-01 -3.4599837098455843e-01 - 28 3.0447869914249726e-01 4.5993592160623709e-02 8.8399467006803928e-02 - 29 1.1288622579925440e+00 4.1709427848592429e-01 6.1770301585805341e-02 + 1 -8.0518901941899230e+00 -4.3096367090096322e+01 1.3313778139599958e+02 + 2 3.2013481991506723e+01 1.4077346397605854e+01 6.2522352366075085e+00 + 3 5.5810044522534213e+01 1.1281742601031006e+02 -3.9725644902356771e+02 + 4 -1.1794544358562118e+02 -2.8707833770490584e+01 1.2954158597198622e+02 + 5 -1.1838945174304827e+01 4.8504969435155152e+00 -1.1256430929176942e-01 + 6 1.0008131471340151e+02 2.3988695498148282e+01 1.1752209732799237e+02 + 7 -8.8605890744643219e+01 -2.3973375104438055e+01 3.5418409020883734e+00 + 8 -5.2308514081929204e+01 1.9010432786021454e+01 -6.6050455196203870e+01 + 9 -1.0293882135382280e+02 -3.5526976911569950e+00 3.5171689213174361e+01 + 10 -4.6209455515089303e+01 -1.5994970942668488e+02 1.3945177765533629e+02 + 11 -2.0733422054084303e+02 -3.1385034825718981e+02 1.3668559958848857e+02 + 12 7.1264960283730915e+01 -4.9640326359414779e+01 1.0687314258110199e+01 + 13 1.2743209574749716e+01 3.5012831066691179e+00 -1.6986768868030108e+01 + 14 2.0170735537873088e+02 3.9584168841694702e+02 -1.7312142652232615e+02 + 15 6.7008060372700498e+01 7.9875982479596885e+01 -9.7075109158087457e+01 + 16 8.0101160152015950e+01 3.3807719530525624e+01 5.7541986688502380e+00 + 17 1.6098998929351538e+01 -6.4721248656229804e+01 3.0611178795194018e+01 + 18 -2.9822135623464524e-01 9.0947655129928451e-01 5.3657226225040500e+00 + 19 -6.6526653675195813e-01 -1.7871810919897348e+00 -1.1480977567792316e+00 + 20 2.1028884230638495e-01 7.5822131484023461e-02 -1.6377040958987441e+00 + 21 -1.8053872424510746e+00 2.1708045024223613e-01 4.1012209567019573e+00 + 22 3.2722543009028110e-01 2.8074937789538984e-01 -1.6785706033402996e+00 + 23 7.0113324051430059e-01 3.8742198701747005e-01 -1.5306723636576418e+00 + 24 1.1285374821310161e+00 -2.5289449949122149e+00 1.5163247086300022e+00 + 25 -1.4473049896166936e+00 8.2044874733470075e-01 -1.7626433223928939e+00 + 26 -3.8678075096816217e-01 1.1184903887538962e+00 -7.8645933205507257e-01 + 27 -1.6232096948469099e-01 -2.6617496295624394e+00 7.5993032616360967e-01 + 28 -1.1760372999850954e-01 1.2449226724055906e+00 -4.7476190178894107e-01 + 29 9.2029585218534626e-01 1.6442985963932129e+00 -4.7881517440734922e-01 ... From bdf243e36a3d4b73c461828bd2c70c1a6bd47e85 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Fri, 7 Jun 2024 19:41:58 -0400 Subject: [PATCH 015/314] more kokkos tests --- unittest/force-styles/test_angle_style.cpp | 126 +++++++++++++++++- .../tests/fix-timestep-gravity.yaml | 77 +++++++++++ .../tests/fix-timestep-wall_reflect.yaml | 78 +++++++++++ 3 files changed, 280 insertions(+), 1 deletion(-) create mode 100644 unittest/force-styles/tests/fix-timestep-gravity.yaml create mode 100644 unittest/force-styles/tests/fix-timestep-wall_reflect.yaml diff --git a/unittest/force-styles/test_angle_style.cpp b/unittest/force-styles/test_angle_style.cpp index 010fabd6e2..683ce48877 100644 --- a/unittest/force-styles/test_angle_style.cpp +++ b/unittest/force-styles/test_angle_style.cpp @@ -138,8 +138,9 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton } command("run 0 post no"); + command("variable write_data_pair index ii"); command("write_restart " + cfg.basename + ".restart"); - command("write_data " + cfg.basename + ".data"); + command("write_data " + cfg.basename + ".data pair ${write_data_pair}"); command("write_coeff " + cfg.basename + "-coeffs.in"); return lmp; @@ -529,6 +530,126 @@ TEST(AngleStyle, omp) if (!verbose) ::testing::internal::GetCapturedStdout(); }; +TEST(AngleStyle, kokkos_omp) +{ + if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP(); + if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); + if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) GTEST_SKIP(); + + LAMMPS::argv args = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite", + "-k", "on", "t", "4", "-sf", "kk"}; + + ::testing::internal::CaptureStdout(); + LAMMPS *lmp = init_lammps(args, test_config, true); + + std::string output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + + if (!lmp) { + std::cerr << "One or more prerequisite styles with /kk suffix\n" + "are not available in this LAMMPS configuration:\n"; + for (auto &prerequisite : test_config.prerequisites) { + std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n"; + } + GTEST_SKIP(); + } + + EXPECT_THAT(output, StartsWith("LAMMPS (")); + EXPECT_THAT(output, HasSubstr("Loop time")); + + // abort if running in parallel and not all atoms are local + const int nlocal = lmp->atom->nlocal; + ASSERT_EQ(lmp->atom->natoms, nlocal); + + // relax error a bit for KOKKOS package + double epsilon = 5.0 * test_config.epsilon; + + ErrorStats stats; + auto angle = lmp->force->angle; + + EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon); + EXPECT_STRESS("init_stress (newton on)", angle->virial, test_config.init_stress, epsilon); + + stats.reset(); + EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon); + if (print_stats) std::cerr << "init_energy stats, newton on: " << stats << std::endl; + + if (!verbose) ::testing::internal::CaptureStdout(); + run_lammps(lmp); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + EXPECT_FORCES("run_forces (newton on)", lmp->atom, test_config.run_forces, 10 * epsilon); + EXPECT_STRESS("run_stress (newton on)", angle->virial, test_config.run_stress, epsilon); + + stats.reset(); + int id = lmp->modify->find_compute("sum"); + double energy = lmp->modify->compute[id]->compute_scalar(); + EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon); + EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon); + if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl; + + if (!verbose) ::testing::internal::CaptureStdout(); + cleanup_lammps(lmp, test_config); + lmp = init_lammps(args, test_config, false); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + // skip over these tests if newton bond is forced to be on + if (lmp->force->newton_bond == 0) { + angle = lmp->force->angle; + + EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon); + EXPECT_STRESS("init_stress (newton off)", angle->virial, test_config.init_stress, + 2 * epsilon); + + stats.reset(); + EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon); + if (print_stats) std::cerr << "init_energy stats, newton off:" << stats << std::endl; + + if (!verbose) ::testing::internal::CaptureStdout(); + run_lammps(lmp); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + EXPECT_FORCES("run_forces (newton off)", lmp->atom, test_config.run_forces, 10 * epsilon); + EXPECT_STRESS("run_stress (newton off)", angle->virial, test_config.run_stress, epsilon); + + stats.reset(); + id = lmp->modify->find_compute("sum"); + energy = lmp->modify->compute[id]->compute_scalar(); + EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon); + EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon); + if (print_stats) std::cerr << "run_energy stats, newton off:" << stats << std::endl; + } + + if (!verbose) ::testing::internal::CaptureStdout(); + restart_lammps(lmp, test_config); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + angle = lmp->force->angle; + EXPECT_FORCES("restart_forces", lmp->atom, test_config.init_forces, epsilon); + EXPECT_STRESS("restart_stress", angle->virial, test_config.init_stress, epsilon); + + stats.reset(); + EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon); + if (print_stats) std::cerr << "restart_energy stats:" << stats << std::endl; + + if (!verbose) ::testing::internal::CaptureStdout(); + data_lammps(lmp, test_config); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + angle = lmp->force->angle; + EXPECT_FORCES("data_forces", lmp->atom, test_config.init_forces, epsilon); + EXPECT_STRESS("data_stress", angle->virial, test_config.init_stress, epsilon); + + stats.reset(); + EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon); + if (print_stats) std::cerr << "data_energy stats:" << stats << std::endl; + + if (!verbose) ::testing::internal::CaptureStdout(); + cleanup_lammps(lmp, test_config); + if (!verbose) ::testing::internal::GetCapturedStdout(); +}; + + TEST(AngleStyle, numdiff) { if (!LAMMPS::is_installed_pkg("EXTRA-FIX")) GTEST_SKIP(); @@ -586,6 +707,9 @@ TEST(AngleStyle, single) { if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); + // angle-spica test not compatible with pair zero + if (utils::strmatch(test_config.angle_style, "^spica")) GTEST_SKIP(); + LAMMPS::argv args = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite"}; // create a LAMMPS instance with standard settings to detect the number of atom types diff --git a/unittest/force-styles/tests/fix-timestep-gravity.yaml b/unittest/force-styles/tests/fix-timestep-gravity.yaml new file mode 100644 index 0000000000..0fad7548ce --- /dev/null +++ b/unittest/force-styles/tests/fix-timestep-gravity.yaml @@ -0,0 +1,77 @@ +--- +lammps_version: 17 Apr 2024 +tags: generated +date_generated: Fri Jun 7 18:18:25 2024 +epsilon: 2e-14 +skip_tests: +prerequisites: ! | + atom full + fix gravity +pre_commands: ! "" +post_commands: ! | + fix move all nve + fix test solute gravity 1.0 chute 24.0 +input_file: in.fourmol +natoms: 29 +global_scalar: -186.21588194703688 +run_pos: ! |2 + 1 -2.7011524053324809e-01 2.4912159905686591e+00 -1.6772297284757851e-01 + 2 3.1038065295954353e-01 2.9612354631097353e+00 -8.5542808521697811e-01 + 3 -7.0364515675550809e-01 1.2305509956066307e+00 -6.2853972432728245e-01 + 4 -1.5814755764271355e+00 1.4837407818930601e+00 -1.2546355384456112e+00 + 5 -9.0685727950632855e-01 9.2652103885643056e-01 3.9877765004406607e-01 + 6 2.4865756250605056e-01 2.8313021504286667e-01 -1.2321877880510159e+00 + 7 3.4177563359756546e-01 -2.2646551100204085e-02 -2.5299935962974427e+00 + 8 1.1746955801477847e+00 -4.8863228562722372e-01 -6.3859878398896053e-01 + 9 1.3803927801722946e+00 -2.5274721030710312e-01 2.8277540402938711e-01 + 10 2.0514168793021708e+00 -1.4604063740395892e+00 -9.8400190568066226e-01 + 11 1.7881435516754824e+00 -1.9921863273005540e+00 -1.8898246996050880e+00 + 12 3.0066410611543031e+00 -4.9013350496741503e-01 -1.6239542655936290e+00 + 13 4.0518806531445115e+00 -8.9202011608041198e-01 -1.6407650078368909e+00 + 14 2.6070366917787502e+00 -4.1789253965818390e-01 -2.6641648157184719e+00 + 15 2.9698690757945712e+00 5.5422613165076606e-01 -1.2349666570200868e+00 + 16 2.6750433267807354e+00 -2.4124119054731139e+00 -2.4200201031436729e-02 + 17 2.2156981357736640e+00 -2.0897985186874832e+00 1.1955506246002150e+00 + 18 2.1369701703650730e+00 3.0158507412663567e+00 -3.5179348336329874e+00 + 19 1.5355837136010813e+00 2.6255292355230471e+00 -4.2353987779638791e+00 + 20 2.7727573005632222e+00 3.6923910449548529e+00 -3.9330842459074575e+00 + 21 4.9040128072602780e+00 -4.0752348172210793e+00 -3.6210314709290508e+00 + 22 4.3582355554422358e+00 -4.2126119427251041e+00 -4.4612844196275327e+00 + 23 5.7439382849267391e+00 -3.5821957939245763e+00 -3.8766361295905272e+00 + 24 2.0689243582926142e+00 3.1513346907679298e+00 3.1550389755253740e+00 + 25 1.3045351331996820e+00 3.2665125706102396e+00 2.5111855257988016e+00 + 26 2.5809237402745016e+00 4.0117602605510552e+00 3.2212060529110351e+00 + 27 -1.9611343130738399e+00 -4.3563411931703371e+00 2.1098293115633115e+00 + 28 -2.7473562684531423e+00 -4.0200819932397094e+00 1.5830052163438753e+00 + 29 -1.3126000191413181e+00 -3.5962518039538049e+00 2.2746342468776262e+00 +run_vel: ! |2 + 1 8.5109316362519602e-03 1.6516406178041225e-02 4.0257714026516490e-03 + 2 5.7905065636750398e-03 5.1791699425406436e-03 -2.2017480092926239e-03 + 3 -7.8894719894931995e-03 -1.2926551567076078e-02 -4.8628730461282299e-03 + 4 -3.4295470362380558e-03 -6.5722892097571746e-03 -1.8829188761635013e-03 + 5 -1.0681603783771049e-02 -9.8906780943397981e-03 -3.6055286238584373e-03 + 6 -3.9336305872108561e-02 4.6817061595703827e-02 3.6384037056681029e-02 + 7 1.2506966720148773e-03 -1.0128524534170577e-02 -5.2332706579662443e-02 + 8 8.2468284595410245e-03 -3.3507253921233483e-03 3.3792643567964936e-02 + 9 1.9047748330960573e-03 3.7365546038062030e-03 1.4282953976985591e-02 + 10 2.9541804094488457e-02 -2.9249578764884845e-02 -1.5782532313799533e-02 + 11 -4.4432389113943276e-03 -3.7481385250923384e-03 -3.1108652606538687e-03 + 12 2.6100024018558595e-03 -3.4774153956887568e-04 -3.8285319045691822e-03 + 13 3.0935312727166267e-03 5.8171061330117716e-03 -1.5591293903673509e-03 + 14 3.8649754630719264e-03 -5.7939995647665818e-03 -4.7122979565915029e-03 + 15 -1.5144371403513141e-03 -5.8554729975123223e-03 5.5293936706684987e-03 + 16 1.9021857268539524e-02 -1.3262466239526659e-02 -4.6403106382465122e-02 + 17 -1.2555912712280654e-02 9.7527665332939554e-03 3.6532080503688211e-02 + 18 -8.0065804266645272e-04 -8.6270492707191733e-04 -1.4483038883094412e-03 + 19 1.2452390676359983e-03 -2.5061097417265706e-03 7.2998631503948365e-03 + 20 3.5930060125155812e-03 3.6938860172789413e-03 3.2322732818512918e-03 + 21 -1.4689221613126495e-03 -2.7352114343278191e-04 7.0581636636453274e-04 + 22 -7.0694199291104270e-03 -4.2577148850801560e-03 2.8079118466590249e-04 + 23 6.0446963030489327e-03 -1.4000131557522955e-03 2.5819754912914830e-03 + 24 3.1926378195318940e-04 -9.9445656410519171e-04 1.5000005630965910e-04 + 25 1.3789764900432326e-04 -4.4335894352437377e-03 -8.1808125296921569e-04 + 26 2.0485904111190159e-03 2.7813358701245998e-03 4.3245727192292643e-03 + 27 4.5604112517415882e-04 -1.0305523728567508e-03 2.1188060606882085e-04 + 28 -6.2544520903728557e-03 1.4127711133453905e-03 -1.8429821874182827e-03 + 29 6.4110630400058470e-04 3.1273432599821832e-03 3.7253671183308450e-03 +... diff --git a/unittest/force-styles/tests/fix-timestep-wall_reflect.yaml b/unittest/force-styles/tests/fix-timestep-wall_reflect.yaml new file mode 100644 index 0000000000..ed9ac69350 --- /dev/null +++ b/unittest/force-styles/tests/fix-timestep-wall_reflect.yaml @@ -0,0 +1,78 @@ +--- +lammps_version: 17 Apr 2024 +tags: generated +date_generated: Fri Jun 7 18:23:44 2024 +epsilon: 4e-14 +skip_tests: +prerequisites: ! | + atom full + fix nve + fix wall/reflect +pre_commands: ! | + boundary f f f +post_commands: ! | + fix move all nve + fix test solute wall/reflect xlo EDGE xhi EDGE ylo EDGE yhi EDGE zlo EDGE zhi EDGE units box +input_file: in.fourmol +natoms: 29 +run_pos: ! |2 + 1 -2.7045559775384026e-01 2.4912159905679729e+00 -1.6695851791541885e-01 + 2 3.1004029573899528e-01 2.9612354631094391e+00 -8.5466363037021464e-01 + 3 -7.0398551400789466e-01 1.2305509955830618e+00 -6.2777526944456274e-01 + 4 -1.5818159336499285e+00 1.4837407818929933e+00 -1.2538710836062004e+00 + 5 -9.0719763672789266e-01 9.2652103885675297e-01 3.9954210488374786e-01 + 6 2.4831720524855988e-01 2.8313021497871271e-01 -1.2314233331711453e+00 + 7 3.4143527641386412e-01 -2.2646551041391422e-02 -2.5292291414903052e+00 + 8 1.1743552229100009e+00 -4.8863228565853944e-01 -6.3783432910825522e-01 + 9 1.3800524229500313e+00 -2.5274721030406683e-01 2.8353985887095157e-01 + 10 2.0510765220543883e+00 -1.4604063740302866e+00 -9.8323745081712954e-01 + 11 1.7878031944442556e+00 -1.9921863272948861e+00 -1.8890602447625777e+00 + 12 3.0063007039340053e+00 -4.9013350496963298e-01 -1.6231898107386231e+00 + 13 4.0515402959192999e+00 -8.9202011606653986e-01 -1.6400005529924957e+00 + 14 2.6066963345543819e+00 -4.1789253965514156e-01 -2.6634003608794394e+00 + 15 2.9695287185712913e+00 5.5422613165234036e-01 -1.2342022021790127e+00 + 16 2.6747029695228521e+00 -2.4124119054564295e+00 -2.3435746150616152e-02 + 17 2.2153577785283796e+00 -2.0897985186907717e+00 1.1963150794479436e+00 + 18 2.1369701704094664e+00 3.0158507413593139e+00 -3.5179348337135590e+00 + 19 1.5355837135395243e+00 2.6255292354730009e+00 -4.2353987771401354e+00 + 20 2.7727573003748263e+00 3.6923910441179069e+00 -3.9330842453167185e+00 + 21 4.9040128073837339e+00 -4.0752348170758461e+00 -3.6210314709795299e+00 + 22 4.3582355554510048e+00 -4.2126119427061379e+00 -4.4612844196307497e+00 + 23 5.7439382849366911e+00 -3.5821957939240279e+00 -3.8766361295959513e+00 + 24 2.0689243582454213e+00 3.1513346907303501e+00 3.1550389751128463e+00 + 25 1.3045351331414130e+00 3.2665125705869009e+00 2.5111855257365274e+00 + 26 2.5809237402714267e+00 4.0117602605512728e+00 3.2212060528800821e+00 + 27 -1.9611343130357228e+00 -4.3563411931359752e+00 2.1098293115523705e+00 + 28 -2.7473562684513411e+00 -4.0200819932379330e+00 1.5830052163433954e+00 + 29 -1.3126000191359855e+00 -3.5962518039482929e+00 2.2746342468737835e+00 +run_vel: ! |2 + 1 8.1705744183262832e-03 1.6516406176274298e-02 4.7902264318913203e-03 + 2 5.4501493445687828e-03 5.1791699408496447e-03 -1.4372931530376549e-03 + 3 -8.2298292722385574e-03 -1.2926551614621364e-02 -4.0984181178163699e-03 + 4 -3.7699042590093523e-03 -6.5722892098813894e-03 -1.1184640360133299e-03 + 5 -1.1021961004346582e-02 -9.8906780939336091e-03 -2.8410737829284408e-03 + 6 -3.9676663166400027e-02 4.6817061464710263e-02 3.7148491979476131e-02 + 7 9.1033953013898742e-04 -1.0128524411938794e-02 -5.1568251805019748e-02 + 8 7.9064712058855742e-03 -3.3507254552631576e-03 3.4557098492564650e-02 + 9 1.5644176117320932e-03 3.7365546102722212e-03 1.5047408822037651e-02 + 10 2.9201446820573192e-02 -2.9249578745486147e-02 -1.5018077424322544e-02 + 11 -4.7835961513517542e-03 -3.7481385134185202e-03 -2.3464104142290089e-03 + 12 2.2696451841920694e-03 -3.4774154398129690e-04 -3.0640770327796979e-03 + 13 2.7531740451953164e-03 5.8171061612840493e-03 -7.9467454022160377e-04 + 14 3.5246182371994183e-03 -5.7939995585585503e-03 -3.9478431172751344e-03 + 15 -1.8547943640122972e-03 -5.8554729942777778e-03 6.2938485140538692e-03 + 16 1.8681499973445252e-02 -1.3262466204585332e-02 -4.5638651457003250e-02 + 17 -1.2896269981100378e-02 9.7527665265956451e-03 3.7296535360836762e-02 + 18 -8.0065795274987550e-04 -8.6270473974390605e-04 -1.4483040536385806e-03 + 19 1.2452390067376805e-03 -2.5061097800836356e-03 7.2998639311871892e-03 + 20 3.5930058460518109e-03 3.6938852051849871e-03 3.2322738480194770e-03 + 21 -1.4689219756961604e-03 -2.7352107824530231e-04 7.0581625180892046e-04 + 22 -7.0694199165145140e-03 -4.2577148692717554e-03 2.8079117911323815e-04 + 23 6.0446963236685256e-03 -1.4000131545098772e-03 2.5819754799379755e-03 + 24 3.1926368451268056e-04 -9.9445664487428712e-04 1.4999960207062358e-04 + 25 1.3789752933078488e-04 -4.4335894831520773e-03 -8.1808138106080109e-04 + 26 2.0485904023410002e-03 2.7813358660936120e-03 4.3245726853349290e-03 + 27 4.5604120293369819e-04 -1.0305523026921102e-03 2.1188058381358391e-04 + 28 -6.2544520861855151e-03 1.4127711176146864e-03 -1.8429821884794260e-03 + 29 6.4110631534402261e-04 3.1273432719593807e-03 3.7253671105656745e-03 +... From 95af3cdab20dedef9d30e661db8f08b9766f980a Mon Sep 17 00:00:00 2001 From: alphataubio Date: Thu, 13 Jun 2024 12:18:42 -0400 Subject: [PATCH 016/314] added dihedral charmfsw kokkos test --- unittest/force-styles/test_fix_timestep.cpp | 14 +- unittest/force-styles/tests/dump.dpdrx | 9603 +++++++++++++++++ .../tests/fix-timestep-dt_reset.yaml | 78 + .../tests/fix-timestep-freeze.yaml | 77 + .../tests/fix-timestep-langevin.yaml | 78 + .../tests/fix-timestep-nve_sphere.yaml | 12 +- .../tests/fix-timestep-shardlow copy.yaml | 91 + .../tests/fix-timestep-shardlow.yaml | 1753 +++ .../tests/fix-timestep-viscous.yaml | 76 + unittest/force-styles/tests/in.dpdrx-shardlow | 58 + unittest/force-styles/tests/kinetics.dpdrx | 12 + unittest/force-styles/tests/params.exp6 | 16 + unittest/force-styles/tests/table.eos | 4006 +++++++ unittest/force-styles/tests/thermo.dpdrx | 17 + 14 files changed, 15883 insertions(+), 8 deletions(-) create mode 100644 unittest/force-styles/tests/dump.dpdrx create mode 100644 unittest/force-styles/tests/fix-timestep-dt_reset.yaml create mode 100644 unittest/force-styles/tests/fix-timestep-freeze.yaml create mode 100644 unittest/force-styles/tests/fix-timestep-langevin.yaml create mode 100644 unittest/force-styles/tests/fix-timestep-shardlow copy.yaml create mode 100644 unittest/force-styles/tests/fix-timestep-shardlow.yaml create mode 100644 unittest/force-styles/tests/fix-timestep-viscous.yaml create mode 100644 unittest/force-styles/tests/in.dpdrx-shardlow create mode 100644 unittest/force-styles/tests/kinetics.dpdrx create mode 100644 unittest/force-styles/tests/params.exp6 create mode 100644 unittest/force-styles/tests/table.eos create mode 100644 unittest/force-styles/tests/thermo.dpdrx diff --git a/unittest/force-styles/test_fix_timestep.cpp b/unittest/force-styles/test_fix_timestep.cpp index c1fd32817d..ce82cc8b4e 100644 --- a/unittest/force-styles/test_fix_timestep.cpp +++ b/unittest/force-styles/test_fix_timestep.cpp @@ -104,8 +104,13 @@ LAMMPS *init_lammps(LAMMPS::argv & args, const TestConfig &cfg, const bool use_r if (use_respa) command("run_style respa 2 1 bond 1 pair 2"); - // set up molecular system force field + std::cerr << "============ test_config.input_file = " << test_config.input_file << "\n\n"; + if (!utils::strmatch(test_config.input_file, "in.dpdrx-shardlow") ) { + + std::cerr << "set up molecular system force field\n\n"; + + // set up molecular system force field command("pair_style lj/cut 8.0"); command("pair_coeff 1 1 0.02 2.5"); command("pair_coeff 2 2 0.005 1.0"); @@ -126,11 +131,16 @@ LAMMPS *init_lammps(LAMMPS::argv & args, const TestConfig &cfg, const bool use_r command("angle_coeff 4 100.0 108.5"); command("group solute molecule 1:2"); command("group solvent molecule 3:5"); + } for (auto &post_command : cfg.post_commands) command(post_command); - command("timestep 0.25"); + if (utils::strmatch(test_config.input_file, "in.dpdrx-shardlow") ) + command("timestep 0.001"); + else + command("timestep 0.25"); + command("run 0 post no"); command("thermo 2"); command("run 4 post no start 0 stop 8"); diff --git a/unittest/force-styles/tests/dump.dpdrx b/unittest/force-styles/tests/dump.dpdrx new file mode 100644 index 0000000000..a4ecaed3e7 --- /dev/null +++ b/unittest/force-styles/tests/dump.dpdrx @@ -0,0 +1,9603 @@ +ITEM: TIMESTEP +0 +ITEM: NUMBER OF ATOMS +864 +ITEM: BOX BOUNDS pp pp pp +0.0000000000000000e+00 6.9130545060664147e+01 +0.0000000000000000e+00 6.5176902932690410e+01 +0.0000000000000000e+00 3.9912538800000000e+01 +ITEM: ATOMS id x y z vx vy vz c_dpdUatom[1] c_dpdUatom[2] c_dpdUatom[3] c_dpdUatom[4] c_crdx +1 0.960146 2.7157 1.66302 0.0298971 3.375 -1.27729 0 8.89219 0 2065 1 +2 6.72103 2.7157 4.98907 -0.0916375 -0.89202 -2.71041 0 8.89219 0 2065 1 +3 10.5616 8.14711 4.98907 -2.47702 -0.702544 1.34214 0 8.89219 0 2065 1 +4 4.80073 8.14711 1.66302 2.86217 -0.0962787 1.65153 0 8.89219 0 2065 1 +5 0.960146 2.7157 8.31511 2.23564 -1.66191 -0.712413 0 8.89219 0 2065 1 +6 6.72103 2.7157 11.6412 -1.50246 -4.1326 -1.68088 0 8.89219 0 2065 1 +7 10.5616 8.14711 11.6412 -2.58797 -0.209265 0.652811 0 8.89219 0 2065 1 +8 4.80073 8.14711 8.31511 0.806222 1.66299 1.2147 0 8.89219 0 2065 1 +9 0.960146 2.7157 14.9672 -5.62215 1.03099 -3.68979 0 8.89219 0 2065 1 +10 6.72103 2.7157 18.2932 -1.14612 0.31607 2.59875 0 8.89219 0 2065 1 +11 10.5616 8.14711 18.2932 -7.86518 -2.54936 -2.21934 0 8.89219 0 2065 1 +12 4.80073 8.14711 14.9672 0.33337 -1.48791 1.42581 0 8.89219 0 2065 1 +13 0.960146 2.7157 21.6193 2.31129 -1.00271 2.06243 0 8.89219 0 2065 1 +14 6.72103 2.7157 24.9453 -4.48641 -0.929021 -0.306855 0 8.89219 0 2065 1 +15 10.5616 8.14711 24.9453 2.40329 2.98566 -3.87777 0 8.89219 0 2065 1 +16 4.80073 8.14711 21.6193 -2.1382 -1.31317 -1.57304 0 8.89219 0 2065 1 +17 0.960146 2.7157 28.2714 -3.38386 2.97775 -2.77103 0 8.89219 0 2065 1 +18 6.72103 2.7157 31.5974 2.81345 6.10352 -3.61476 0 8.89219 0 2065 1 +19 10.5616 8.14711 31.5974 -1.82359 -0.560251 1.87919 0 8.89219 0 2065 1 +20 4.80073 8.14711 28.2714 -5.15408 -0.78456 4.62953 0 8.89219 0 2065 1 +21 0.960146 2.7157 34.9235 0.918087 -2.79282 -1.86064 0 8.89219 0 2065 1 +22 6.72103 2.7157 38.2495 0.579344 3.6633 -2.00385 0 8.89219 0 2065 1 +23 10.5616 8.14711 38.2495 2.55762 1.06325 2.73608 0 8.89219 0 2065 1 +24 4.80073 8.14711 34.9235 4.24546 3.4903 0.771048 0 8.89219 0 2065 1 +25 12.4819 2.7157 1.66302 2.51859 -0.555496 0.520097 0 8.89219 0 2065 1 +26 18.2428 2.7157 4.98907 2.53093 1.45041 -2.55284 0 8.89219 0 2065 1 +27 22.0834 8.14711 4.98907 -2.21601 -0.154625 -1.46017 0 8.89219 0 2065 1 +28 16.3225 8.14711 1.66302 -1.86243 -1.37726 -1.72486 0 8.89219 0 2065 1 +29 12.4819 2.7157 8.31511 -1.64809 0.638267 -2.30336 0 8.89219 0 2065 1 +30 18.2428 2.7157 11.6412 1.03061 -1.94698 5.72084 0 8.89219 0 2065 1 +31 22.0834 8.14711 11.6412 -5.84297 0.797468 0.0465523 0 8.89219 0 2065 1 +32 16.3225 8.14711 8.31511 -2.46603 0.968994 -0.170938 0 8.89219 0 2065 1 +33 12.4819 2.7157 14.9672 -1.0194 -2.40773 -5.31612 0 8.89219 0 2065 1 +34 18.2428 2.7157 18.2932 1.22552 1.49081 0.649096 0 8.89219 0 2065 1 +35 22.0834 8.14711 18.2932 5.21685 -2.97306 -0.802746 0 8.89219 0 2065 1 +36 16.3225 8.14711 14.9672 -1.10962 8.10679 -3.01791 0 8.89219 0 2065 1 +37 12.4819 2.7157 21.6193 -1.82723 -1.04845 3.34525 0 8.89219 0 2065 1 +38 18.2428 2.7157 24.9453 -6.98377 1.70446 -4.42705 0 8.89219 0 2065 1 +39 22.0834 8.14711 24.9453 -8.45743 -2.18953 -0.140201 0 8.89219 0 2065 1 +40 16.3225 8.14711 21.6193 2.60822 3.4601 2.69711 0 8.89219 0 2065 1 +41 12.4819 2.7157 28.2714 3.56475 -1.90515 -1.72927 0 8.89219 0 2065 1 +42 18.2428 2.7157 31.5974 -3.90287 -0.0924806 -0.671953 0 8.89219 0 2065 1 +43 22.0834 8.14711 31.5974 -1.37069 -1.9375 -1.28951 0 8.89219 0 2065 1 +44 16.3225 8.14711 28.2714 -0.909387 3.27857 2.24346 0 8.89219 0 2065 1 +45 12.4819 2.7157 34.9235 -2.98819 0.858818 -0.604739 0 8.89219 0 2065 1 +46 18.2428 2.7157 38.2495 -0.105153 2.63228 1.26295 0 8.89219 0 2065 1 +47 22.0834 8.14711 38.2495 3.05275 4.38585 0.127167 0 8.89219 0 2065 1 +48 16.3225 8.14711 34.9235 -1.21791 -6.73536 3.99779 0 8.89219 0 2065 1 +49 24.0037 2.7157 1.66302 -1.63991 -3.59081 3.98655 0 8.89219 0 2065 1 +50 29.7645 2.7157 4.98907 -2.46265 1.72618 0.661181 0 8.89219 0 2065 1 +51 33.6051 8.14711 4.98907 3.61476 -4.44745 -5.31662 0 8.89219 0 2065 1 +52 27.8442 8.14711 1.66302 -2.37811 1.94938 0.501539 0 8.89219 0 2065 1 +53 24.0037 2.7157 8.31511 -1.83935 3.79149 0.208331 0 8.89219 0 2065 1 +54 29.7645 2.7157 11.6412 -1.76892 -1.52094 -4.53267 0 8.89219 0 2065 1 +55 33.6051 8.14711 11.6412 1.98381 4.85018 -1.98997 0 8.89219 0 2065 1 +56 27.8442 8.14711 8.31511 -0.713627 5.20603 5.13395 0 8.89219 0 2065 1 +57 24.0037 2.7157 14.9672 -0.856571 5.55919 3.44445 0 8.89219 0 2065 1 +58 29.7645 2.7157 18.2932 2.23736 -0.178561 -2.76445 0 8.89219 0 2065 1 +59 33.6051 8.14711 18.2932 3.69325 0.326001 1.28704 0 8.89219 0 2065 1 +60 27.8442 8.14711 14.9672 -5.20878 3.11598 3.60044 0 8.89219 0 2065 1 +61 24.0037 2.7157 21.6193 2.84416 -3.90199 -2.56938 0 8.89219 0 2065 1 +62 29.7645 2.7157 24.9453 1.23383 -0.239891 0.721088 0 8.89219 0 2065 1 +63 33.6051 8.14711 24.9453 -4.06346 0.954959 0.234868 0 8.89219 0 2065 1 +64 27.8442 8.14711 21.6193 4.13798 2.49112 -1.13205 0 8.89219 0 2065 1 +65 24.0037 2.7157 28.2714 1.79577 0.912083 -8.36136 0 8.89219 0 2065 1 +66 29.7645 2.7157 31.5974 -2.06411 0.443991 -0.875975 0 8.89219 0 2065 1 +67 33.6051 8.14711 31.5974 0.60895 -0.420794 -4.01288 0 8.89219 0 2065 1 +68 27.8442 8.14711 28.2714 -3.95246 4.94412 4.37818 0 8.89219 0 2065 1 +69 24.0037 2.7157 34.9235 -1.61797 2.26794 -1.15528 0 8.89219 0 2065 1 +70 29.7645 2.7157 38.2495 -1.456 -1.44571 4.77482 0 8.89219 0 2065 1 +71 33.6051 8.14711 38.2495 -0.00212799 -4.55658 -0.117157 0 8.89219 0 2065 1 +72 27.8442 8.14711 34.9235 -0.2625 -1.69097 3.09303 0 8.89219 0 2065 1 +73 35.5254 2.7157 1.66302 -0.652902 -0.871674 2.94683 0 8.89219 0 2065 1 +74 41.2863 2.7157 4.98907 0.642696 -3.65797 -4.86979 0 8.89219 0 2065 1 +75 45.1269 8.14711 4.98907 2.28326 0.614015 -2.1269 0 8.89219 0 2065 1 +76 39.366 8.14711 1.66302 1.46615 -3.29371 1.86545 0 8.89219 0 2065 1 +77 35.5254 2.7157 8.31511 -1.62278 1.45707 1.14104 0 8.89219 0 2065 1 +78 41.2863 2.7157 11.6412 -0.823082 -0.695841 -1.36405 0 8.89219 0 2065 1 +79 45.1269 8.14711 11.6412 0.31376 2.60122 1.63175 0 8.89219 0 2065 1 +80 39.366 8.14711 8.31511 0.863411 -3.51654 -3.08103 0 8.89219 0 2065 1 +81 35.5254 2.7157 14.9672 2.04023 -0.123189 1.4806 0 8.89219 0 2065 1 +82 41.2863 2.7157 18.2932 5.20236 -1.33339 2.96916 0 8.89219 0 2065 1 +83 45.1269 8.14711 18.2932 0.220594 0.260201 5.45932 0 8.89219 0 2065 1 +84 39.366 8.14711 14.9672 -2.53808 1.60973 0.0476391 0 8.89219 0 2065 1 +85 35.5254 2.7157 21.6193 0.957522 -2.82262 -1.95505 0 8.89219 0 2065 1 +86 41.2863 2.7157 24.9453 -0.829504 -0.379529 -1.8996 0 8.89219 0 2065 1 +87 45.1269 8.14711 24.9453 -5.39488 0.369541 4.58539 0 8.89219 0 2065 1 +88 39.366 8.14711 21.6193 3.94507 5.25613 0.0357479 0 8.89219 0 2065 1 +89 35.5254 2.7157 28.2714 1.99754 3.26308 2.5664 0 8.89219 0 2065 1 +90 41.2863 2.7157 31.5974 1.18242 -1.46945 -2.65486 0 8.89219 0 2065 1 +91 45.1269 8.14711 31.5974 -2.41126 -1.69153 -2.71358 0 8.89219 0 2065 1 +92 39.366 8.14711 28.2714 1.45001 -3.6014 1.76097 0 8.89219 0 2065 1 +93 35.5254 2.7157 34.9235 -1.97428 -0.313454 0.125901 0 8.89219 0 2065 1 +94 41.2863 2.7157 38.2495 -1.10695 -5.43533 -1.16741 0 8.89219 0 2065 1 +95 45.1269 8.14711 38.2495 0.476038 4.4151 -7.72064 0 8.89219 0 2065 1 +96 39.366 8.14711 34.9235 3.33926 -4.54447 2.18489 0 8.89219 0 2065 1 +97 47.0472 2.7157 1.66302 2.50186 -0.164257 1.52275 0 8.89219 0 2065 1 +98 52.8081 2.7157 4.98907 1.27824 0.275847 8.17031 0 8.89219 0 2065 1 +99 56.6486 8.14711 4.98907 -0.975745 1.57336 -4.18822 0 8.89219 0 2065 1 +100 50.8878 8.14711 1.66302 -0.666124 -3.88678 0.282068 0 8.89219 0 2065 1 +101 47.0472 2.7157 8.31511 -2.07314 -0.670256 2.01992 0 8.89219 0 2065 1 +102 52.8081 2.7157 11.6412 4.00164 3.79454 0.615165 0 8.89219 0 2065 1 +103 56.6486 8.14711 11.6412 -3.66784 -3.2525 -0.720378 0 8.89219 0 2065 1 +104 50.8878 8.14711 8.31511 4.71369 -4.48236 2.27499 0 8.89219 0 2065 1 +105 47.0472 2.7157 14.9672 2.853 -2.50022 -1.63794 0 8.89219 0 2065 1 +106 52.8081 2.7157 18.2932 0.571249 3.41125 -0.703919 0 8.89219 0 2065 1 +107 56.6486 8.14711 18.2932 -2.45108 -2.0323 -3.17619 0 8.89219 0 2065 1 +108 50.8878 8.14711 14.9672 -0.794409 -0.88283 -6.62324 0 8.89219 0 2065 1 +109 47.0472 2.7157 21.6193 1.3059 -3.30095 3.18179 0 8.89219 0 2065 1 +110 52.8081 2.7157 24.9453 3.16052 2.1729 4.07717 0 8.89219 0 2065 1 +111 56.6486 8.14711 24.9453 1.06274 2.93605 1.68352 0 8.89219 0 2065 1 +112 50.8878 8.14711 21.6193 -0.035634 2.00805 0.262885 0 8.89219 0 2065 1 +113 47.0472 2.7157 28.2714 2.40736 0.361431 -5.87593 0 8.89219 0 2065 1 +114 52.8081 2.7157 31.5974 0.8735 -7.86718 -2.44201 0 8.89219 0 2065 1 +115 56.6486 8.14711 31.5974 -1.61925 -2.83954 1.44678 0 8.89219 0 2065 1 +116 50.8878 8.14711 28.2714 0.790302 0.258137 4.28578 0 8.89219 0 2065 1 +117 47.0472 2.7157 34.9235 3.96425 1.21981 0.737944 0 8.89219 0 2065 1 +118 52.8081 2.7157 38.2495 -1.34002 -1.34239 5.40251 0 8.89219 0 2065 1 +119 56.6486 8.14711 38.2495 0.465228 3.77637 1.01565 0 8.89219 0 2065 1 +120 50.8878 8.14711 34.9235 -0.679521 1.75305 3.41064 0 8.89219 0 2065 1 +121 58.5689 2.7157 1.66302 -0.71544 2.23307 -2.52707 0 8.89219 0 2065 1 +122 64.3298 2.7157 4.98907 -7.49823 2.39243 0.497663 0 8.89219 0 2065 1 +123 68.1704 8.14711 4.98907 -0.0799562 5.90701 -0.359954 0 8.89219 0 2065 1 +124 62.4095 8.14711 1.66302 1.13138 0.976681 4.76721 0 8.89219 0 2065 1 +125 58.5689 2.7157 8.31511 1.20383 -5.78224 3.82179 0 8.89219 0 2065 1 +126 64.3298 2.7157 11.6412 -0.513089 -4.07137 0.994496 0 8.89219 0 2065 1 +127 68.1704 8.14711 11.6412 -1.64502 -6.33253 -5.05444 0 8.89219 0 2065 1 +128 62.4095 8.14711 8.31511 -1.95919 -1.84582 -0.293444 0 8.89219 0 2065 1 +129 58.5689 2.7157 14.9672 -2.4487 3.07986 -3.00199 0 8.89219 0 2065 1 +130 64.3298 2.7157 18.2932 -1.57462 -3.49293 -5.26022 0 8.89219 0 2065 1 +131 68.1704 8.14711 18.2932 -2.47948 1.2229 0.942338 0 8.89219 0 2065 1 +132 62.4095 8.14711 14.9672 -2.05171 -0.781624 3.48652 0 8.89219 0 2065 1 +133 58.5689 2.7157 21.6193 1.84129 5.32543 -1.2047 0 8.89219 0 2065 1 +134 64.3298 2.7157 24.9453 0.420945 1.45898 5.89674 0 8.89219 0 2065 1 +135 68.1704 8.14711 24.9453 -1.97382 2.52492 0.160194 0 8.89219 0 2065 1 +136 62.4095 8.14711 21.6193 -1.72677 1.43227 -0.929012 0 8.89219 0 2065 1 +137 58.5689 2.7157 28.2714 2.26498 -0.550095 -0.376418 0 8.89219 0 2065 1 +138 64.3298 2.7157 31.5974 1.67231 1.60163 1.09453 0 8.89219 0 2065 1 +139 68.1704 8.14711 31.5974 -2.45283 0.0639718 -3.76839 0 8.89219 0 2065 1 +140 62.4095 8.14711 28.2714 -0.66527 1.87282 -0.612527 0 8.89219 0 2065 1 +141 58.5689 2.7157 34.9235 1.31599 -3.76027 0.577846 0 8.89219 0 2065 1 +142 64.3298 2.7157 38.2495 2.73022 -0.237295 -0.234093 0 8.89219 0 2065 1 +143 68.1704 8.14711 38.2495 -3.45604 -1.29642 -4.5469 0 8.89219 0 2065 1 +144 62.4095 8.14711 34.9235 2.6225 0.645513 3.74538 0 8.89219 0 2065 1 +145 0.960146 13.5785 1.66302 7.12218 1.83641 -0.397887 0 8.89219 0 2065 1 +146 6.72103 13.5785 4.98907 -5.66519 -2.99493 -5.03675 0 8.89219 0 2065 1 +147 10.5616 19.0099 4.98907 0.37418 -0.542046 0.577673 0 8.89219 0 2065 1 +148 4.80073 19.0099 1.66302 2.73442 2.5441 8.43692 0 8.89219 0 2065 1 +149 0.960146 13.5785 8.31511 -1.26597 -0.888905 -1.50689 0 8.89219 0 2065 1 +150 6.72103 13.5785 11.6412 -2.96081 -2.50622 1.51377 0 8.89219 0 2065 1 +151 10.5616 19.0099 11.6412 2.0313 -0.47723 3.17341 0 8.89219 0 2065 1 +152 4.80073 19.0099 8.31511 -0.534446 -0.713223 1.3105 0 8.89219 0 2065 1 +153 0.960146 13.5785 14.9672 -3.52052 2.0084 2.33294 0 8.89219 0 2065 1 +154 6.72103 13.5785 18.2932 -1.15974 -4.01694 -3.15484 0 8.89219 0 2065 1 +155 10.5616 19.0099 18.2932 -4.78649 0.780092 -1.97693 0 8.89219 0 2065 1 +156 4.80073 19.0099 14.9672 -1.27216 -1.9268 3.12458 0 8.89219 0 2065 1 +157 0.960146 13.5785 21.6193 1.92225 -0.662052 0.958743 0 8.89219 0 2065 1 +158 6.72103 13.5785 24.9453 0.99984 1.39782 2.72448 0 8.89219 0 2065 1 +159 10.5616 19.0099 24.9453 0.529944 1.0547 -0.220315 0 8.89219 0 2065 1 +160 4.80073 19.0099 21.6193 0.693567 -0.617377 -1.39551 0 8.89219 0 2065 1 +161 0.960146 13.5785 28.2714 1.09379 4.27662 1.40555 0 8.89219 0 2065 1 +162 6.72103 13.5785 31.5974 -1.2535 -1.26142 3.73496 0 8.89219 0 2065 1 +163 10.5616 19.0099 31.5974 0.498039 -2.47885 0.139405 0 8.89219 0 2065 1 +164 4.80073 19.0099 28.2714 -4.1631 -4.46134 4.49189 0 8.89219 0 2065 1 +165 0.960146 13.5785 34.9235 4.91835 -7.30873 -0.372896 0 8.89219 0 2065 1 +166 6.72103 13.5785 38.2495 -4.69931 -0.886539 -2.56683 0 8.89219 0 2065 1 +167 10.5616 19.0099 38.2495 3.15122 -0.0169004 0.670813 0 8.89219 0 2065 1 +168 4.80073 19.0099 34.9235 1.45904 -4.92051 2.94336 0 8.89219 0 2065 1 +169 12.4819 13.5785 1.66302 1.49102 1.08064 -2.41014 0 8.89219 0 2065 1 +170 18.2428 13.5785 4.98907 1.88946 -6.01885 -2.06502 0 8.89219 0 2065 1 +171 22.0834 19.0099 4.98907 5.31507 0.397826 0.97581 0 8.89219 0 2065 1 +172 16.3225 19.0099 1.66302 -3.34225 -1.40881 3.40307 0 8.89219 0 2065 1 +173 12.4819 13.5785 8.31511 1.96886 0.828218 -2.12577 0 8.89219 0 2065 1 +174 18.2428 13.5785 11.6412 3.0914 3.18306 -1.77272 0 8.89219 0 2065 1 +175 22.0834 19.0099 11.6412 3.28564 0.835182 2.23238 0 8.89219 0 2065 1 +176 16.3225 19.0099 8.31511 1.69377 -4.06408 0.188088 0 8.89219 0 2065 1 +177 12.4819 13.5785 14.9672 -0.817349 -5.19946 3.16993 0 8.89219 0 2065 1 +178 18.2428 13.5785 18.2932 3.00735 -2.98167 4.31693 0 8.89219 0 2065 1 +179 22.0834 19.0099 18.2932 1.53008 2.82786 1.56242 0 8.89219 0 2065 1 +180 16.3225 19.0099 14.9672 0.597698 -3.42352 0.13387 0 8.89219 0 2065 1 +181 12.4819 13.5785 21.6193 2.5855 -3.7785 3.66779 0 8.89219 0 2065 1 +182 18.2428 13.5785 24.9453 -0.276754 -0.401909 2.97152 0 8.89219 0 2065 1 +183 22.0834 19.0099 24.9453 1.53608 -3.56752 2.68621 0 8.89219 0 2065 1 +184 16.3225 19.0099 21.6193 -1.28897 3.1986 -3.29424 0 8.89219 0 2065 1 +185 12.4819 13.5785 28.2714 1.8959 -0.704788 -2.82137 0 8.89219 0 2065 1 +186 18.2428 13.5785 31.5974 -1.30526 -1.23295 -2.2967 0 8.89219 0 2065 1 +187 22.0834 19.0099 31.5974 0.265209 1.66487 2.54506 0 8.89219 0 2065 1 +188 16.3225 19.0099 28.2714 -2.14794 -1.79828 3.93507 0 8.89219 0 2065 1 +189 12.4819 13.5785 34.9235 -1.43974 4.01367 1.73598 0 8.89219 0 2065 1 +190 18.2428 13.5785 38.2495 3.88991 3.81254 0.829495 0 8.89219 0 2065 1 +191 22.0834 19.0099 38.2495 0.491703 7.27924 1.30593 0 8.89219 0 2065 1 +192 16.3225 19.0099 34.9235 -2.62458 2.28723 -1.74383 0 8.89219 0 2065 1 +193 24.0037 13.5785 1.66302 0.939201 -1.76661 0.458499 0 8.89219 0 2065 1 +194 29.7645 13.5785 4.98907 -0.0595151 -0.583306 -3.04143 0 8.89219 0 2065 1 +195 33.6051 19.0099 4.98907 0.986448 0.0185193 1.6059 0 8.89219 0 2065 1 +196 27.8442 19.0099 1.66302 3.47943 -2.28892 0.500468 0 8.89219 0 2065 1 +197 24.0037 13.5785 8.31511 3.18428 5.80289 2.82477 0 8.89219 0 2065 1 +198 29.7645 13.5785 11.6412 0.266024 1.0363 2.94383 0 8.89219 0 2065 1 +199 33.6051 19.0099 11.6412 0.844879 2.711 -5.38675 0 8.89219 0 2065 1 +200 27.8442 19.0099 8.31511 -0.950247 2.66893 -2.02405 0 8.89219 0 2065 1 +201 24.0037 13.5785 14.9672 3.26011 -3.18625 -3.98247 0 8.89219 0 2065 1 +202 29.7645 13.5785 18.2932 -5.11003 -2.021 1.54789 0 8.89219 0 2065 1 +203 33.6051 19.0099 18.2932 -5.15607 0.44794 -3.1891 0 8.89219 0 2065 1 +204 27.8442 19.0099 14.9672 1.38894 0.385012 -2.02585 0 8.89219 0 2065 1 +205 24.0037 13.5785 21.6193 -0.413383 2.14395 1.40216 0 8.89219 0 2065 1 +206 29.7645 13.5785 24.9453 1.84799 -2.88257 -4.22766 0 8.89219 0 2065 1 +207 33.6051 19.0099 24.9453 3.6444 0.810285 2.10057 0 8.89219 0 2065 1 +208 27.8442 19.0099 21.6193 3.97883 0.811313 -0.848306 0 8.89219 0 2065 1 +209 24.0037 13.5785 28.2714 -2.63456 1.78642 -4.9956 0 8.89219 0 2065 1 +210 29.7645 13.5785 31.5974 -1.1261 -2.98496 -5.0803 0 8.89219 0 2065 1 +211 33.6051 19.0099 31.5974 -1.77025 1.24816 -1.57874 0 8.89219 0 2065 1 +212 27.8442 19.0099 28.2714 -4.12692 3.34038 4.32627 0 8.89219 0 2065 1 +213 24.0037 13.5785 34.9235 4.88836 3.71644 -2.53962 0 8.89219 0 2065 1 +214 29.7645 13.5785 38.2495 0.828391 -0.673809 -1.52892 0 8.89219 0 2065 1 +215 33.6051 19.0099 38.2495 -4.76491 2.20299 4.74923 0 8.89219 0 2065 1 +216 27.8442 19.0099 34.9235 -0.763222 1.76247 4.26536 0 8.89219 0 2065 1 +217 35.5254 13.5785 1.66302 -0.800882 4.29587 3.04867 0 8.89219 0 2065 1 +218 41.2863 13.5785 4.98907 0.282408 -0.358184 0.974823 0 8.89219 0 2065 1 +219 45.1269 19.0099 4.98907 -2.52386 1.9955 -0.38237 0 8.89219 0 2065 1 +220 39.366 19.0099 1.66302 -1.20126 2.7288 -4.07749 0 8.89219 0 2065 1 +221 35.5254 13.5785 8.31511 -2.26736 0.437952 -0.390853 0 8.89219 0 2065 1 +222 41.2863 13.5785 11.6412 1.28562 -7.92568 6.25791 0 8.89219 0 2065 1 +223 45.1269 19.0099 11.6412 3.37697 1.0517 -0.323097 0 8.89219 0 2065 1 +224 39.366 19.0099 8.31511 -0.889892 -1.12891 1.57596 0 8.89219 0 2065 1 +225 35.5254 13.5785 14.9672 1.82765 -1.91983 -4.50723 0 8.89219 0 2065 1 +226 41.2863 13.5785 18.2932 -1.11251 0.983602 1.83297 0 8.89219 0 2065 1 +227 45.1269 19.0099 18.2932 -3.4417 -1.12045 4.06186 0 8.89219 0 2065 1 +228 39.366 19.0099 14.9672 2.80314 2.35581 -5.33965 0 8.89219 0 2065 1 +229 35.5254 13.5785 21.6193 -0.532385 2.9197 5.05686 0 8.89219 0 2065 1 +230 41.2863 13.5785 24.9453 2.70629 -2.10765 -0.0668359 0 8.89219 0 2065 1 +231 45.1269 19.0099 24.9453 2.70445 1.54246 1.76768 0 8.89219 0 2065 1 +232 39.366 19.0099 21.6193 0.983702 3.56499 -1.01126 0 8.89219 0 2065 1 +233 35.5254 13.5785 28.2714 -4.80019 4.34131 2.30505 0 8.89219 0 2065 1 +234 41.2863 13.5785 31.5974 2.60051 -5.41516 1.67483 0 8.89219 0 2065 1 +235 45.1269 19.0099 31.5974 -0.105474 -2.27457 5.52622 0 8.89219 0 2065 1 +236 39.366 19.0099 28.2714 3.03311 1.09439 3.06539 0 8.89219 0 2065 1 +237 35.5254 13.5785 34.9235 -1.52267 -4.11646 0.571885 0 8.89219 0 2065 1 +238 41.2863 13.5785 38.2495 -2.20686 0.452319 1.61617 0 8.89219 0 2065 1 +239 45.1269 19.0099 38.2495 -3.75974 -4.18377 -1.88655 0 8.89219 0 2065 1 +240 39.366 19.0099 34.9235 0.13743 -1.9643 -0.67878 0 8.89219 0 2065 1 +241 47.0472 13.5785 1.66302 0.518315 -4.05803 -0.74312 0 8.89219 0 2065 1 +242 52.8081 13.5785 4.98907 1.22732 0.55602 -6.50328 0 8.89219 0 2065 1 +243 56.6486 19.0099 4.98907 -0.184831 -1.39751 -2.44763 0 8.89219 0 2065 1 +244 50.8878 19.0099 1.66302 -3.9145 -0.991199 -1.23612 0 8.89219 0 2065 1 +245 47.0472 13.5785 8.31511 -0.185316 -2.36842 2.43941 0 8.89219 0 2065 1 +246 52.8081 13.5785 11.6412 -0.346825 3.65652 0.539611 0 8.89219 0 2065 1 +247 56.6486 19.0099 11.6412 3.00347 -2.07911 -0.484905 0 8.89219 0 2065 1 +248 50.8878 19.0099 8.31511 2.7517 -2.90642 1.37246 0 8.89219 0 2065 1 +249 47.0472 13.5785 14.9672 -3.90325 0.505848 1.44154 0 8.89219 0 2065 1 +250 52.8081 13.5785 18.2932 1.12565 0.518777 -0.928234 0 8.89219 0 2065 1 +251 56.6486 19.0099 18.2932 -0.710065 -1.19169 -0.815627 0 8.89219 0 2065 1 +252 50.8878 19.0099 14.9672 3.29227 -1.38419 -5.80393 0 8.89219 0 2065 1 +253 47.0472 13.5785 21.6193 3.3679 0.516444 1.90349 0 8.89219 0 2065 1 +254 52.8081 13.5785 24.9453 -1.83137 -0.0574415 0.0669747 0 8.89219 0 2065 1 +255 56.6486 19.0099 24.9453 -1.59733 2.71693 -1.54255 0 8.89219 0 2065 1 +256 50.8878 19.0099 21.6193 -6.173 3.2435 2.79699 0 8.89219 0 2065 1 +257 47.0472 13.5785 28.2714 -1.10405 0.0954325 0.993952 0 8.89219 0 2065 1 +258 52.8081 13.5785 31.5974 2.10719 -3.04379 -0.827543 0 8.89219 0 2065 1 +259 56.6486 19.0099 31.5974 -3.89067 0.683932 1.93111 0 8.89219 0 2065 1 +260 50.8878 19.0099 28.2714 0.103546 1.78026 1.36783 0 8.89219 0 2065 1 +261 47.0472 13.5785 34.9235 -0.180423 -0.714296 1.03317 0 8.89219 0 2065 1 +262 52.8081 13.5785 38.2495 -3.97362 -5.98031 -2.40597 0 8.89219 0 2065 1 +263 56.6486 19.0099 38.2495 -2.4137 3.56515 -0.342507 0 8.89219 0 2065 1 +264 50.8878 19.0099 34.9235 5.4895 4.7459 1.52516 0 8.89219 0 2065 1 +265 58.5689 13.5785 1.66302 -3.28298 1.51802 -2.69786 0 8.89219 0 2065 1 +266 64.3298 13.5785 4.98907 1.96812 -0.091185 0.698082 0 8.89219 0 2065 1 +267 68.1704 19.0099 4.98907 -3.09605 2.44811 -0.804083 0 8.89219 0 2065 1 +268 62.4095 19.0099 1.66302 -0.690837 -1.92687 2.29812 0 8.89219 0 2065 1 +269 58.5689 13.5785 8.31511 -3.86022 0.12168 -3.7457 0 8.89219 0 2065 1 +270 64.3298 13.5785 11.6412 1.67917 -0.550071 -0.380045 0 8.89219 0 2065 1 +271 68.1704 19.0099 11.6412 -1.80543 3.50833 -2.10251 0 8.89219 0 2065 1 +272 62.4095 19.0099 8.31511 4.52077 -0.970618 -5.59686 0 8.89219 0 2065 1 +273 58.5689 13.5785 14.9672 -0.928517 1.95937 -2.5281 0 8.89219 0 2065 1 +274 64.3298 13.5785 18.2932 -1.41748 -4.07142 -1.04407 0 8.89219 0 2065 1 +275 68.1704 19.0099 18.2932 4.04193 -1.48239 -2.99638 0 8.89219 0 2065 1 +276 62.4095 19.0099 14.9672 1.07245 0.285609 -0.378524 0 8.89219 0 2065 1 +277 58.5689 13.5785 21.6193 2.84244 5.08423 0.355153 0 8.89219 0 2065 1 +278 64.3298 13.5785 24.9453 -0.0857749 -2.22335 0.864589 0 8.89219 0 2065 1 +279 68.1704 19.0099 24.9453 -0.913145 1.8645 -1.94606 0 8.89219 0 2065 1 +280 62.4095 19.0099 21.6193 7.12197 5.47345 -5.12511 0 8.89219 0 2065 1 +281 58.5689 13.5785 28.2714 -1.90101 -1.48465 2.37728 0 8.89219 0 2065 1 +282 64.3298 13.5785 31.5974 -1.05662 4.69156 -0.375818 0 8.89219 0 2065 1 +283 68.1704 19.0099 31.5974 -1.11974 -5.10078 2.68937 0 8.89219 0 2065 1 +284 62.4095 19.0099 28.2714 0.300564 1.41063 -4.73495 0 8.89219 0 2065 1 +285 58.5689 13.5785 34.9235 0.922012 -3.14583 -0.339822 0 8.89219 0 2065 1 +286 64.3298 13.5785 38.2495 -0.0425603 -1.48549 3.10476 0 8.89219 0 2065 1 +287 68.1704 19.0099 38.2495 -3.70698 2.06656 -4.52846 0 8.89219 0 2065 1 +288 62.4095 19.0099 34.9235 4.57565 0.65635 0.194339 0 8.89219 0 2065 1 +289 0.960146 24.4413 1.66302 -1.00783 0.74976 -3.32946 0 8.89219 0 2065 1 +290 6.72103 24.4413 4.98907 -0.258242 6.63075 -1.8194 0 8.89219 0 2065 1 +291 10.5616 29.8727 4.98907 -5.76941 0.91039 -0.0908181 0 8.89219 0 2065 1 +292 4.80073 29.8727 1.66302 0.855322 4.31862 -3.16726 0 8.89219 0 2065 1 +293 0.960146 24.4413 8.31511 5.18478 1.3193 -1.19206 0 8.89219 0 2065 1 +294 6.72103 24.4413 11.6412 -0.878548 -0.699378 2.65978 0 8.89219 0 2065 1 +295 10.5616 29.8727 11.6412 -0.263548 1.40605 -3.89978 0 8.89219 0 2065 1 +296 4.80073 29.8727 8.31511 1.49522 6.46525 -3.92824 0 8.89219 0 2065 1 +297 0.960146 24.4413 14.9672 2.38272 -2.33825 1.05515 0 8.89219 0 2065 1 +298 6.72103 24.4413 18.2932 -2.20511 1.2124 -1.78259 0 8.89219 0 2065 1 +299 10.5616 29.8727 18.2932 -7.01448 -3.68166 -3.33096 0 8.89219 0 2065 1 +300 4.80073 29.8727 14.9672 2.1935 1.10033 0.453264 0 8.89219 0 2065 1 +301 0.960146 24.4413 21.6193 0.360338 0.764557 1.07227 0 8.89219 0 2065 1 +302 6.72103 24.4413 24.9453 0.852915 1.88556 0.959957 0 8.89219 0 2065 1 +303 10.5616 29.8727 24.9453 1.25166 -0.69848 0.48752 0 8.89219 0 2065 1 +304 4.80073 29.8727 21.6193 0.412069 0.688183 4.69229 0 8.89219 0 2065 1 +305 0.960146 24.4413 28.2714 4.63221 -3.06175 3.0297 0 8.89219 0 2065 1 +306 6.72103 24.4413 31.5974 -1.52775 0.499549 4.03491 0 8.89219 0 2065 1 +307 10.5616 29.8727 31.5974 0.35803 1.47647 2.52039 0 8.89219 0 2065 1 +308 4.80073 29.8727 28.2714 0.720892 -4.39934 -1.32654 0 8.89219 0 2065 1 +309 0.960146 24.4413 34.9235 -3.66837 4.95314 -2.91422 0 8.89219 0 2065 1 +310 6.72103 24.4413 38.2495 -1.18532 -4.71162 1.69577 0 8.89219 0 2065 1 +311 10.5616 29.8727 38.2495 2.82203 -2.26973 2.49905 0 8.89219 0 2065 1 +312 4.80073 29.8727 34.9235 3.11955 -2.24461 -0.777631 0 8.89219 0 2065 1 +313 12.4819 24.4413 1.66302 1.40389 6.4831 -0.506417 0 8.89219 0 2065 1 +314 18.2428 24.4413 4.98907 1.84823 -1.63754 -3.15945 0 8.89219 0 2065 1 +315 22.0834 29.8727 4.98907 1.68542 -1.01563 0.0170586 0 8.89219 0 2065 1 +316 16.3225 29.8727 1.66302 3.52444 1.42953 0.708261 0 8.89219 0 2065 1 +317 12.4819 24.4413 8.31511 5.03785 -4.72404 1.29582 0 8.89219 0 2065 1 +318 18.2428 24.4413 11.6412 -2.93419 -3.56847 -5.03982 0 8.89219 0 2065 1 +319 22.0834 29.8727 11.6412 -3.84653 -1.64583 3.40365 0 8.89219 0 2065 1 +320 16.3225 29.8727 8.31511 -1.10247 2.28976 0.519092 0 8.89219 0 2065 1 +321 12.4819 24.4413 14.9672 -1.13246 5.57702 5.95414 0 8.89219 0 2065 1 +322 18.2428 24.4413 18.2932 -0.0674251 -3.52271 -1.44118 0 8.89219 0 2065 1 +323 22.0834 29.8727 18.2932 0.928951 -5.21973 -3.25 0 8.89219 0 2065 1 +324 16.3225 29.8727 14.9672 -3.112 7.24675 -0.624365 0 8.89219 0 2065 1 +325 12.4819 24.4413 21.6193 -0.227606 2.87912 2.4913 0 8.89219 0 2065 1 +326 18.2428 24.4413 24.9453 0.766592 0.257445 2.54472 0 8.89219 0 2065 1 +327 22.0834 29.8727 24.9453 1.93414 0.198465 -0.427931 0 8.89219 0 2065 1 +328 16.3225 29.8727 21.6193 -2.29377 -0.180372 -3.60939 0 8.89219 0 2065 1 +329 12.4819 24.4413 28.2714 -2.39983 -1.3098 0.974763 0 8.89219 0 2065 1 +330 18.2428 24.4413 31.5974 -0.541021 1.95569 1.51562 0 8.89219 0 2065 1 +331 22.0834 29.8727 31.5974 1.72629 -5.04497 1.1596 0 8.89219 0 2065 1 +332 16.3225 29.8727 28.2714 6.1321 -0.997635 3.66804 0 8.89219 0 2065 1 +333 12.4819 24.4413 34.9235 2.64812 -0.255268 3.97634 0 8.89219 0 2065 1 +334 18.2428 24.4413 38.2495 3.19972 3.15759 -0.431314 0 8.89219 0 2065 1 +335 22.0834 29.8727 38.2495 2.56684 4.29875 3.36748 0 8.89219 0 2065 1 +336 16.3225 29.8727 34.9235 -0.314216 1.98985 6.27783 0 8.89219 0 2065 1 +337 24.0037 24.4413 1.66302 -0.938702 -0.951747 -2.58613 0 8.89219 0 2065 1 +338 29.7645 24.4413 4.98907 -3.26585 -0.767407 -2.07569 0 8.89219 0 2065 1 +339 33.6051 29.8727 4.98907 2.11448 -1.22736 -1.87951 0 8.89219 0 2065 1 +340 27.8442 29.8727 1.66302 1.63923 2.62292 -2.20157 0 8.89219 0 2065 1 +341 24.0037 24.4413 8.31511 -2.86395 -2.37372 1.33311 0 8.89219 0 2065 1 +342 29.7645 24.4413 11.6412 1.98133 1.35507 -3.35273 0 8.89219 0 2065 1 +343 33.6051 29.8727 11.6412 -1.17891 -0.655688 -3.36132 0 8.89219 0 2065 1 +344 27.8442 29.8727 8.31511 -5.51047 2.97054 -1.64746 0 8.89219 0 2065 1 +345 24.0037 24.4413 14.9672 -2.92873 -1.46342 6.26869 0 8.89219 0 2065 1 +346 29.7645 24.4413 18.2932 -2.24347 -0.975937 -2.34939 0 8.89219 0 2065 1 +347 33.6051 29.8727 18.2932 -4.24709 -3.91012 -3.41852 0 8.89219 0 2065 1 +348 27.8442 29.8727 14.9672 2.29181 -1.86339 0.340349 0 8.89219 0 2065 1 +349 24.0037 24.4413 21.6193 4.63923 1.12783 -4.96264 0 8.89219 0 2065 1 +350 29.7645 24.4413 24.9453 -0.798678 -0.0816553 -2.51277 0 8.89219 0 2065 1 +351 33.6051 29.8727 24.9453 1.28222 2.7696 -1.72964 0 8.89219 0 2065 1 +352 27.8442 29.8727 21.6193 4.90508 -2.25375 3.89642 0 8.89219 0 2065 1 +353 24.0037 24.4413 28.2714 1.77141 0.709008 -1.47958 0 8.89219 0 2065 1 +354 29.7645 24.4413 31.5974 -0.76584 -2.58365 -0.601002 0 8.89219 0 2065 1 +355 33.6051 29.8727 31.5974 -3.38813 2.97468 2.43677 0 8.89219 0 2065 1 +356 27.8442 29.8727 28.2714 -0.269735 -2.78034 -1.36209 0 8.89219 0 2065 1 +357 24.0037 24.4413 34.9235 0.659233 -2.91568 -1.59118 0 8.89219 0 2065 1 +358 29.7645 24.4413 38.2495 -1.27379 0.62771 1.78906 0 8.89219 0 2065 1 +359 33.6051 29.8727 38.2495 3.43157 -0.568287 2.25553 0 8.89219 0 2065 1 +360 27.8442 29.8727 34.9235 0.658867 -1.41277 0.352041 0 8.89219 0 2065 1 +361 35.5254 24.4413 1.66302 -0.11046 0.0286026 -2.40806 0 8.89219 0 2065 1 +362 41.2863 24.4413 4.98907 -4.31036 0.439371 1.34423 0 8.89219 0 2065 1 +363 45.1269 29.8727 4.98907 -0.378269 -1.54721 -2.13547 0 8.89219 0 2065 1 +364 39.366 29.8727 1.66302 -2.21464 -0.612176 -6.84614 0 8.89219 0 2065 1 +365 35.5254 24.4413 8.31511 2.08617 -1.07609 2.6294 0 8.89219 0 2065 1 +366 41.2863 24.4413 11.6412 -4.27853 0.771363 -1.86665 0 8.89219 0 2065 1 +367 45.1269 29.8727 11.6412 4.58402 -0.0312691 1.52686 0 8.89219 0 2065 1 +368 39.366 29.8727 8.31511 3.49172 1.80412 -7.24582 0 8.89219 0 2065 1 +369 35.5254 24.4413 14.9672 -3.03451 -2.91531 0.892512 0 8.89219 0 2065 1 +370 41.2863 24.4413 18.2932 2.47415 -0.296845 1.78718 0 8.89219 0 2065 1 +371 45.1269 29.8727 18.2932 3.20371 -0.194453 -1.09895 0 8.89219 0 2065 1 +372 39.366 29.8727 14.9672 -3.01853 2.69037 0.59647 0 8.89219 0 2065 1 +373 35.5254 24.4413 21.6193 -3.27521 -0.362022 4.67732 0 8.89219 0 2065 1 +374 41.2863 24.4413 24.9453 -1.90263 -2.01286 1.2274 0 8.89219 0 2065 1 +375 45.1269 29.8727 24.9453 4.47987 2.37086 -8.45132 0 8.89219 0 2065 1 +376 39.366 29.8727 21.6193 -0.732166 6.23137 -0.120281 0 8.89219 0 2065 1 +377 35.5254 24.4413 28.2714 5.97032 -2.08561 0.755547 0 8.89219 0 2065 1 +378 41.2863 24.4413 31.5974 -0.158675 -2.43197 -1.66336 0 8.89219 0 2065 1 +379 45.1269 29.8727 31.5974 -0.438398 -0.0703638 0.0157548 0 8.89219 0 2065 1 +380 39.366 29.8727 28.2714 5.52169 4.73473 -1.76385 0 8.89219 0 2065 1 +381 35.5254 24.4413 34.9235 2.22997 -0.589365 -1.04484 0 8.89219 0 2065 1 +382 41.2863 24.4413 38.2495 -2.50861 3.18166 -1.04092 0 8.89219 0 2065 1 +383 45.1269 29.8727 38.2495 0.484322 1.97634 0.608378 0 8.89219 0 2065 1 +384 39.366 29.8727 34.9235 -0.718039 2.18005 2.14849 0 8.89219 0 2065 1 +385 47.0472 24.4413 1.66302 2.36508 3.12483 -0.945249 0 8.89219 0 2065 1 +386 52.8081 24.4413 4.98907 1.86268 2.59936 -3.82217 0 8.89219 0 2065 1 +387 56.6486 29.8727 4.98907 -3.28212 3.20811 -0.733336 0 8.89219 0 2065 1 +388 50.8878 29.8727 1.66302 0.326266 -0.935477 -0.17251 0 8.89219 0 2065 1 +389 47.0472 24.4413 8.31511 0.767696 -1.39583 -4.45653 0 8.89219 0 2065 1 +390 52.8081 24.4413 11.6412 4.2372 -0.223668 -3.2337 0 8.89219 0 2065 1 +391 56.6486 29.8727 11.6412 -4.0292 3.16015 -1.51511 0 8.89219 0 2065 1 +392 50.8878 29.8727 8.31511 -0.513403 -2.05379 -2.65055 0 8.89219 0 2065 1 +393 47.0472 24.4413 14.9672 -0.998214 1.06951 -5.63747 0 8.89219 0 2065 1 +394 52.8081 24.4413 18.2932 -0.958733 -3.8124 0.113885 0 8.89219 0 2065 1 +395 56.6486 29.8727 18.2932 2.17685 -1.86942 2.54825 0 8.89219 0 2065 1 +396 50.8878 29.8727 14.9672 -1.90483 -3.79798 1.91654 0 8.89219 0 2065 1 +397 47.0472 24.4413 21.6193 0.565021 -3.06314 -2.84548 0 8.89219 0 2065 1 +398 52.8081 24.4413 24.9453 -1.08542 -0.493281 -3.16038 0 8.89219 0 2065 1 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-0.572921 -8.38854 0 8.89219 0 2065 1 +413 58.5689 24.4413 8.31511 -0.0432573 3.11586 0.734317 0 8.89219 0 2065 1 +414 64.3298 24.4413 11.6412 1.03544 0.430657 0.186674 0 8.89219 0 2065 1 +415 68.1704 29.8727 11.6412 1.02591 -5.18153 5.10168 0 8.89219 0 2065 1 +416 62.4095 29.8727 8.31511 2.22569 0.674199 1.58179 0 8.89219 0 2065 1 +417 58.5689 24.4413 14.9672 2.09024 -3.59192 2.66406 0 8.89219 0 2065 1 +418 64.3298 24.4413 18.2932 -1.06201 -2.58728 -2.08634 0 8.89219 0 2065 1 +419 68.1704 29.8727 18.2932 -0.981213 -1.51964 -0.624448 0 8.89219 0 2065 1 +420 62.4095 29.8727 14.9672 -1.8235 -0.618211 4.14312 0 8.89219 0 2065 1 +421 58.5689 24.4413 21.6193 0.369017 -4.97281 -0.600346 0 8.89219 0 2065 1 +422 64.3298 24.4413 24.9453 -4.46572 4.25108 2.83456 0 8.89219 0 2065 1 +423 68.1704 29.8727 24.9453 -2.40306 0.728238 -4.11662 0 8.89219 0 2065 1 +424 62.4095 29.8727 21.6193 0.579254 3.87878 0.270536 0 8.89219 0 2065 1 +425 58.5689 24.4413 28.2714 3.18742 -0.0938537 4.13374 0 8.89219 0 2065 1 +426 64.3298 24.4413 31.5974 -2.55319 -1.58935 0.48522 0 8.89219 0 2065 1 +427 68.1704 29.8727 31.5974 -1.9147 -1.44988 -6.00338 0 8.89219 0 2065 1 +428 62.4095 29.8727 28.2714 -0.272202 -2.01488 -0.609234 0 8.89219 0 2065 1 +429 58.5689 24.4413 34.9235 -4.02386 0.576797 -0.253733 0 8.89219 0 2065 1 +430 64.3298 24.4413 38.2495 1.90755 0.191728 1.56752 0 8.89219 0 2065 1 +431 68.1704 29.8727 38.2495 2.65531 -0.261467 1.79032 0 8.89219 0 2065 1 +432 62.4095 29.8727 34.9235 0.883648 3.52204 -4.16541 0 8.89219 0 2065 1 +433 0.960146 35.3042 1.66302 3.01238 -3.36978 4.04185 0 8.89219 0 2065 1 +434 6.72103 35.3042 4.98907 1.49459 2.02809 -0.81009 0 8.89219 0 2065 1 +435 10.5616 40.7356 4.98907 1.16838 -3.25925 2.28005 0 8.89219 0 2065 1 +436 4.80073 40.7356 1.66302 0.74725 2.17891 -3.03771 0 8.89219 0 2065 1 +437 0.960146 35.3042 8.31511 0.413454 -4.98926 -0.256696 0 8.89219 0 2065 1 +438 6.72103 35.3042 11.6412 -1.26412 -1.65883 0.3766 0 8.89219 0 2065 1 +439 10.5616 40.7356 11.6412 -1.81952 -1.78792 1.2317 0 8.89219 0 2065 1 +440 4.80073 40.7356 8.31511 -0.344856 3.75099 1.68187 0 8.89219 0 2065 1 +441 0.960146 35.3042 14.9672 1.37208 0.738704 -5.802 0 8.89219 0 2065 1 +442 6.72103 35.3042 18.2932 -3.70154 -1.17558 -1.97645 0 8.89219 0 2065 1 +443 10.5616 40.7356 18.2932 -0.381028 -1.72173 -3.30824 0 8.89219 0 2065 1 +444 4.80073 40.7356 14.9672 0.840676 -8.4719 -0.832276 0 8.89219 0 2065 1 +445 0.960146 35.3042 21.6193 -0.522329 -5.90824 -0.419136 0 8.89219 0 2065 1 +446 6.72103 35.3042 24.9453 -3.97679 1.7007 -2.35694 0 8.89219 0 2065 1 +447 10.5616 40.7356 24.9453 -2.77598 -2.68795 -2.46701 0 8.89219 0 2065 1 +448 4.80073 40.7356 21.6193 4.79217 2.26351 2.16663 0 8.89219 0 2065 1 +449 0.960146 35.3042 28.2714 1.01581 1.6149 1.4121 0 8.89219 0 2065 1 +450 6.72103 35.3042 31.5974 -4.4866 2.02341 -1.7295 0 8.89219 0 2065 1 +451 10.5616 40.7356 31.5974 -2.17948 -2.10257 1.05911 0 8.89219 0 2065 1 +452 4.80073 40.7356 28.2714 -3.43703 4.14041 -3.41307 0 8.89219 0 2065 1 +453 0.960146 35.3042 34.9235 -3.03935 1.7105 -0.509779 0 8.89219 0 2065 1 +454 6.72103 35.3042 38.2495 0.499658 1.25766 1.37928 0 8.89219 0 2065 1 +455 10.5616 40.7356 38.2495 3.1662 -0.937073 1.40221 0 8.89219 0 2065 1 +456 4.80073 40.7356 34.9235 -2.58737 3.60036 1.08948 0 8.89219 0 2065 1 +457 12.4819 35.3042 1.66302 -2.07691 3.36324 0.104406 0 8.89219 0 2065 1 +458 18.2428 35.3042 4.98907 -3.34439 3.52039 -1.55368 0 8.89219 0 2065 1 +459 22.0834 40.7356 4.98907 -3.28915 1.21153 -2.10988 0 8.89219 0 2065 1 +460 16.3225 40.7356 1.66302 -0.933789 3.4097 -3.13362 0 8.89219 0 2065 1 +461 12.4819 35.3042 8.31511 3.19337 -3.5124 5.16117 0 8.89219 0 2065 1 +462 18.2428 35.3042 11.6412 -1.87571 3.79343 5.65322 0 8.89219 0 2065 1 +463 22.0834 40.7356 11.6412 -0.0463059 -1.1249 1.13759 0 8.89219 0 2065 1 +464 16.3225 40.7356 8.31511 -2.58446 -5.70234 1.96487 0 8.89219 0 2065 1 +465 12.4819 35.3042 14.9672 1.98984 -1.76609 1.60945 0 8.89219 0 2065 1 +466 18.2428 35.3042 18.2932 3.21381 1.20835 -0.629861 0 8.89219 0 2065 1 +467 22.0834 40.7356 18.2932 -0.558027 -3.96167 0.112034 0 8.89219 0 2065 1 +468 16.3225 40.7356 14.9672 -5.1657 0.376213 -2.62533 0 8.89219 0 2065 1 +469 12.4819 35.3042 21.6193 0.154131 -0.372047 -3.97531 0 8.89219 0 2065 1 +470 18.2428 35.3042 24.9453 2.58062 -3.9257 2.54825 0 8.89219 0 2065 1 +471 22.0834 40.7356 24.9453 4.56987 -3.01639 -1.23502 0 8.89219 0 2065 1 +472 16.3225 40.7356 21.6193 -2.87356 -3.17139 3.09358 0 8.89219 0 2065 1 +473 12.4819 35.3042 28.2714 1.72683 -1.50128 -1.07212 0 8.89219 0 2065 1 +474 18.2428 35.3042 31.5974 -6.92274 1.89168 -0.582625 0 8.89219 0 2065 1 +475 22.0834 40.7356 31.5974 -1.18387 0.312629 -2.93236 0 8.89219 0 2065 1 +476 16.3225 40.7356 28.2714 0.109709 -1.2709 7.27129 0 8.89219 0 2065 1 +477 12.4819 35.3042 34.9235 -2.93039 3.22824 -1.48281 0 8.89219 0 2065 1 +478 18.2428 35.3042 38.2495 3.38279 -4.89464 -4.02809 0 8.89219 0 2065 1 +479 22.0834 40.7356 38.2495 -4.68505 2.49401 -1.65262 0 8.89219 0 2065 1 +480 16.3225 40.7356 34.9235 -1.59768 -1.14745 2.24914 0 8.89219 0 2065 1 +481 24.0037 35.3042 1.66302 2.27856 -2.52444 3.49267 0 8.89219 0 2065 1 +482 29.7645 35.3042 4.98907 -0.0791767 0.888117 0.354561 0 8.89219 0 2065 1 +483 33.6051 40.7356 4.98907 -0.234907 2.73985 3.49403 0 8.89219 0 2065 1 +484 27.8442 40.7356 1.66302 -0.205413 -1.75325 -1.04669 0 8.89219 0 2065 1 +485 24.0037 35.3042 8.31511 2.42206 -0.22144 -0.874879 0 8.89219 0 2065 1 +486 29.7645 35.3042 11.6412 1.75402 1.1149 0.809081 0 8.89219 0 2065 1 +487 33.6051 40.7356 11.6412 -0.84329 3.60663 0.270875 0 8.89219 0 2065 1 +488 27.8442 40.7356 8.31511 -0.776351 -2.015 5.5869 0 8.89219 0 2065 1 +489 24.0037 35.3042 14.9672 -2.37984 4.07276 -0.0187876 0 8.89219 0 2065 1 +490 29.7645 35.3042 18.2932 -3.73377 1.32964 -0.998843 0 8.89219 0 2065 1 +491 33.6051 40.7356 18.2932 -2.94136 2.37843 1.11015 0 8.89219 0 2065 1 +492 27.8442 40.7356 14.9672 -3.49711 5.91428 -1.42226 0 8.89219 0 2065 1 +493 24.0037 35.3042 21.6193 0.0235562 -3.55444 -0.769999 0 8.89219 0 2065 1 +494 29.7645 35.3042 24.9453 1.70278 -6.51227 -0.67312 0 8.89219 0 2065 1 +495 33.6051 40.7356 24.9453 5.43207 0.887171 -1.49817 0 8.89219 0 2065 1 +496 27.8442 40.7356 21.6193 2.838 -1.7416 0.133303 0 8.89219 0 2065 1 +497 24.0037 35.3042 28.2714 3.16958 -0.837389 2.98 0 8.89219 0 2065 1 +498 29.7645 35.3042 31.5974 -3.00574 3.7642 1.97552 0 8.89219 0 2065 1 +499 33.6051 40.7356 31.5974 5.56019 0.334068 3.27782 0 8.89219 0 2065 1 +500 27.8442 40.7356 28.2714 -4.35416 3.3414 -0.231936 0 8.89219 0 2065 1 +501 24.0037 35.3042 34.9235 0.622722 -3.05065 -0.526834 0 8.89219 0 2065 1 +502 29.7645 35.3042 38.2495 -3.69737 5.48725 2.64814 0 8.89219 0 2065 1 +503 33.6051 40.7356 38.2495 0.752118 -3.58971 3.08586 0 8.89219 0 2065 1 +504 27.8442 40.7356 34.9235 0.911 1.20775 -0.542528 0 8.89219 0 2065 1 +505 35.5254 35.3042 1.66302 1.5634 3.45188 2.65826 0 8.89219 0 2065 1 +506 41.2863 35.3042 4.98907 1.92648 1.15788 2.74408 0 8.89219 0 2065 1 +507 45.1269 40.7356 4.98907 -0.0334926 3.46204 2.57357 0 8.89219 0 2065 1 +508 39.366 40.7356 1.66302 2.24398 11.3835 0.703636 0 8.89219 0 2065 1 +509 35.5254 35.3042 8.31511 3.82256 -0.0552572 -2.99066 0 8.89219 0 2065 1 +510 41.2863 35.3042 11.6412 0.198218 -0.946528 -1.67696 0 8.89219 0 2065 1 +511 45.1269 40.7356 11.6412 -0.084064 1.16454 -4.63565 0 8.89219 0 2065 1 +512 39.366 40.7356 8.31511 -0.0913782 -2.68818 -4.06912 0 8.89219 0 2065 1 +513 35.5254 35.3042 14.9672 2.76782 3.4404 -2.8943 0 8.89219 0 2065 1 +514 41.2863 35.3042 18.2932 -0.958132 -2.30054 0.843418 0 8.89219 0 2065 1 +515 45.1269 40.7356 18.2932 1.25496 -0.841226 0.244783 0 8.89219 0 2065 1 +516 39.366 40.7356 14.9672 3.60451 1.12499 -1.24346 0 8.89219 0 2065 1 +517 35.5254 35.3042 21.6193 1.56571 -1.67002 2.75391 0 8.89219 0 2065 1 +518 41.2863 35.3042 24.9453 0.684894 -2.29054 1.06362 0 8.89219 0 2065 1 +519 45.1269 40.7356 24.9453 2.89445 1.27727 -4.16876 0 8.89219 0 2065 1 +520 39.366 40.7356 21.6193 -1.90445 -1.31429 1.4792 0 8.89219 0 2065 1 +521 35.5254 35.3042 28.2714 0.419016 1.28003 1.2709 0 8.89219 0 2065 1 +522 41.2863 35.3042 31.5974 1.97067 -0.676433 4.11989 0 8.89219 0 2065 1 +523 45.1269 40.7356 31.5974 2.19885 -2.67936 -2.77524 0 8.89219 0 2065 1 +524 39.366 40.7356 28.2714 -1.32295 -1.21054 3.63807 0 8.89219 0 2065 1 +525 35.5254 35.3042 34.9235 1.88499 1.95988 -2.97405 0 8.89219 0 2065 1 +526 41.2863 35.3042 38.2495 -2.17521 -3.12426 1.49141 0 8.89219 0 2065 1 +527 45.1269 40.7356 38.2495 2.03271 -0.0324381 3.68568 0 8.89219 0 2065 1 +528 39.366 40.7356 34.9235 4.12322 -1.98497 5.39639 0 8.89219 0 2065 1 +529 47.0472 35.3042 1.66302 2.06457 2.60897 -2.2871 0 8.89219 0 2065 1 +530 52.8081 35.3042 4.98907 -2.30523 2.57774 -2.20976 0 8.89219 0 2065 1 +531 56.6486 40.7356 4.98907 2.55212 3.0117 -3.79848 0 8.89219 0 2065 1 +532 50.8878 40.7356 1.66302 3.56463 -1.42064 -1.66697 0 8.89219 0 2065 1 +533 47.0472 35.3042 8.31511 -2.20921 -4.34284 2.88255 0 8.89219 0 2065 1 +534 52.8081 35.3042 11.6412 0.077811 2.32954 -1.3554 0 8.89219 0 2065 1 +535 56.6486 40.7356 11.6412 -5.83138 6.02477 2.35022 0 8.89219 0 2065 1 +536 50.8878 40.7356 8.31511 2.04255 2.37568 -2.9206 0 8.89219 0 2065 1 +537 47.0472 35.3042 14.9672 1.11983 -4.01481 -0.206635 0 8.89219 0 2065 1 +538 52.8081 35.3042 18.2932 -0.932045 -0.877674 -0.925307 0 8.89219 0 2065 1 +539 56.6486 40.7356 18.2932 -2.86649 2.94392 0.531182 0 8.89219 0 2065 1 +540 50.8878 40.7356 14.9672 1.58989 0.806567 3.20783 0 8.89219 0 2065 1 +541 47.0472 35.3042 21.6193 6.26273 3.88382 -6.00706 0 8.89219 0 2065 1 +542 52.8081 35.3042 24.9453 1.41716 0.680093 2.67905 0 8.89219 0 2065 1 +543 56.6486 40.7356 24.9453 -1.04206 -2.60134 -2.72414 0 8.89219 0 2065 1 +544 50.8878 40.7356 21.6193 0.255629 -3.62442 -0.0576633 0 8.89219 0 2065 1 +545 47.0472 35.3042 28.2714 -2.22758 -0.717701 -0.478292 0 8.89219 0 2065 1 +546 52.8081 35.3042 31.5974 -1.13716 1.53344 -1.35515 0 8.89219 0 2065 1 +547 56.6486 40.7356 31.5974 -0.146401 1.26583 -0.0899997 0 8.89219 0 2065 1 +548 50.8878 40.7356 28.2714 0.264779 0.910532 3.82451 0 8.89219 0 2065 1 +549 47.0472 35.3042 34.9235 -5.85609 0.969859 2.07605 0 8.89219 0 2065 1 +550 52.8081 35.3042 38.2495 -1.63137 7.31968 2.27954 0 8.89219 0 2065 1 +551 56.6486 40.7356 38.2495 -4.34429 -0.719535 -1.1339 0 8.89219 0 2065 1 +552 50.8878 40.7356 34.9235 0.687938 -1.05567 -3.72239 0 8.89219 0 2065 1 +553 58.5689 35.3042 1.66302 -5.71414 3.1055 -0.38137 0 8.89219 0 2065 1 +554 64.3298 35.3042 4.98907 2.07169 -0.266632 -1.98913 0 8.89219 0 2065 1 +555 68.1704 40.7356 4.98907 0.289717 0.158674 5.53884 0 8.89219 0 2065 1 +556 62.4095 40.7356 1.66302 -2.37423 1.50425 -2.62374 0 8.89219 0 2065 1 +557 58.5689 35.3042 8.31511 -1.54757 -1.66098 -7.27316 0 8.89219 0 2065 1 +558 64.3298 35.3042 11.6412 3.86983 -0.337033 5.24749 0 8.89219 0 2065 1 +559 68.1704 40.7356 11.6412 -0.851236 3.15786 3.70203 0 8.89219 0 2065 1 +560 62.4095 40.7356 8.31511 -2.39465 -0.902533 1.44676 0 8.89219 0 2065 1 +561 58.5689 35.3042 14.9672 1.52976 -1.16986 -2.67427 0 8.89219 0 2065 1 +562 64.3298 35.3042 18.2932 -0.369777 2.01298 0.203178 0 8.89219 0 2065 1 +563 68.1704 40.7356 18.2932 0.332937 -2.14304 -2.5058 0 8.89219 0 2065 1 +564 62.4095 40.7356 14.9672 -3.07784 -4.1759 -5.99775 0 8.89219 0 2065 1 +565 58.5689 35.3042 21.6193 3.15508 -0.0540086 -1.88334 0 8.89219 0 2065 1 +566 64.3298 35.3042 24.9453 -2.08031 5.59469 4.11491 0 8.89219 0 2065 1 +567 68.1704 40.7356 24.9453 -3.25145 -0.194073 0.912587 0 8.89219 0 2065 1 +568 62.4095 40.7356 21.6193 -0.140188 3.98775 -3.55 0 8.89219 0 2065 1 +569 58.5689 35.3042 28.2714 -3.37846 -0.144667 -3.71924 0 8.89219 0 2065 1 +570 64.3298 35.3042 31.5974 0.31682 1.54282 4.80642 0 8.89219 0 2065 1 +571 68.1704 40.7356 31.5974 -3.3116 2.27169 -3.36609 0 8.89219 0 2065 1 +572 62.4095 40.7356 28.2714 -0.702636 -2.16927 -1.82828 0 8.89219 0 2065 1 +573 58.5689 35.3042 34.9235 1.93574 0.931102 -0.163166 0 8.89219 0 2065 1 +574 64.3298 35.3042 38.2495 -0.355648 2.22395 3.20373 0 8.89219 0 2065 1 +575 68.1704 40.7356 38.2495 2.69369 -3.68882 -0.0354237 0 8.89219 0 2065 1 +576 62.4095 40.7356 34.9235 3.5726 0.629486 -0.89323 0 8.89219 0 2065 1 +577 0.960146 46.167 1.66302 1.06864 -2.48478 -0.0252443 0 8.89219 0 2065 1 +578 6.72103 46.167 4.98907 -3.09616 3.2648 -3.69433 0 8.89219 0 2065 1 +579 10.5616 51.5984 4.98907 -1.04807 -0.881239 -4.73335 0 8.89219 0 2065 1 +580 4.80073 51.5984 1.66302 -0.682834 0.218229 -7.8745 0 8.89219 0 2065 1 +581 0.960146 46.167 8.31511 0.141782 -5.10268 0.559901 0 8.89219 0 2065 1 +582 6.72103 46.167 11.6412 1.48571 8.56532 -2.1744 0 8.89219 0 2065 1 +583 10.5616 51.5984 11.6412 -3.33914 -4.93344 1.56963 0 8.89219 0 2065 1 +584 4.80073 51.5984 8.31511 2.76196 -1.27434 0.983857 0 8.89219 0 2065 1 +585 0.960146 46.167 14.9672 -1.11701 -4.90301 2.84482 0 8.89219 0 2065 1 +586 6.72103 46.167 18.2932 2.73286 -0.783254 -1.29964 0 8.89219 0 2065 1 +587 10.5616 51.5984 18.2932 -3.08131 1.47496 -2.54605 0 8.89219 0 2065 1 +588 4.80073 51.5984 14.9672 6.1047 -2.03357 -2.19596 0 8.89219 0 2065 1 +589 0.960146 46.167 21.6193 5.75967 5.65047 1.08527 0 8.89219 0 2065 1 +590 6.72103 46.167 24.9453 2.68142 -1.25365 1.09426 0 8.89219 0 2065 1 +591 10.5616 51.5984 24.9453 -1.80429 7.01789 -0.741949 0 8.89219 0 2065 1 +592 4.80073 51.5984 21.6193 2.42252 2.48025 -2.68029 0 8.89219 0 2065 1 +593 0.960146 46.167 28.2714 2.34868 2.03991 1.26244 0 8.89219 0 2065 1 +594 6.72103 46.167 31.5974 -1.32905 -3.79909 1.21263 0 8.89219 0 2065 1 +595 10.5616 51.5984 31.5974 1.22748 4.07753 4.83712 0 8.89219 0 2065 1 +596 4.80073 51.5984 28.2714 -1.44285 3.09033 -2.15745 0 8.89219 0 2065 1 +597 0.960146 46.167 34.9235 -0.592165 0.41218 -3.15878 0 8.89219 0 2065 1 +598 6.72103 46.167 38.2495 0.346694 -4.89651 -3.08445 0 8.89219 0 2065 1 +599 10.5616 51.5984 38.2495 -4.21466 -0.867966 -2.17627 0 8.89219 0 2065 1 +600 4.80073 51.5984 34.9235 -5.42999 -4.86953 -1.06956 0 8.89219 0 2065 1 +601 12.4819 46.167 1.66302 1.66481 2.19067 -3.94666 0 8.89219 0 2065 1 +602 18.2428 46.167 4.98907 -0.471353 -2.02119 -4.35801 0 8.89219 0 2065 1 +603 22.0834 51.5984 4.98907 -4.16211 2.38159 1.50923 0 8.89219 0 2065 1 +604 16.3225 51.5984 1.66302 0.307308 -1.71966 -0.0153012 0 8.89219 0 2065 1 +605 12.4819 46.167 8.31511 2.34233 0.674303 -1.62567 0 8.89219 0 2065 1 +606 18.2428 46.167 11.6412 -0.509288 3.2675 0.408324 0 8.89219 0 2065 1 +607 22.0834 51.5984 11.6412 0.0426332 -0.0341124 -4.17649 0 8.89219 0 2065 1 +608 16.3225 51.5984 8.31511 -1.29294 -0.516086 -5.31348 0 8.89219 0 2065 1 +609 12.4819 46.167 14.9672 4.17033 3.80699 -3.14823 0 8.89219 0 2065 1 +610 18.2428 46.167 18.2932 -2.66381 -9.8245 1.85883 0 8.89219 0 2065 1 +611 22.0834 51.5984 18.2932 -3.11909 4.73315 -0.302114 0 8.89219 0 2065 1 +612 16.3225 51.5984 14.9672 1.84469 -3.42136 -0.0188265 0 8.89219 0 2065 1 +613 12.4819 46.167 21.6193 0.782275 -3.18777 1.38392 0 8.89219 0 2065 1 +614 18.2428 46.167 24.9453 -0.647011 -4.67225 8.29406 0 8.89219 0 2065 1 +615 22.0834 51.5984 24.9453 -0.0733342 -2.15827 -7.00055 0 8.89219 0 2065 1 +616 16.3225 51.5984 21.6193 -0.621981 2.08373 2.94285 0 8.89219 0 2065 1 +617 12.4819 46.167 28.2714 -4.31777 0.988315 -1.47401 0 8.89219 0 2065 1 +618 18.2428 46.167 31.5974 -0.307714 2.58455 -6.18053 0 8.89219 0 2065 1 +619 22.0834 51.5984 31.5974 -3.75327 1.35712 3.20146 0 8.89219 0 2065 1 +620 16.3225 51.5984 28.2714 -2.02757 1.28705 0.00379258 0 8.89219 0 2065 1 +621 12.4819 46.167 34.9235 0.42412 1.80976 -0.422817 0 8.89219 0 2065 1 +622 18.2428 46.167 38.2495 1.83161 -0.0971975 5.28023 0 8.89219 0 2065 1 +623 22.0834 51.5984 38.2495 -0.959139 -1.28096 4.09203 0 8.89219 0 2065 1 +624 16.3225 51.5984 34.9235 1.09468 -0.271021 0.994698 0 8.89219 0 2065 1 +625 24.0037 46.167 1.66302 0.164448 -4.50093 0.288146 0 8.89219 0 2065 1 +626 29.7645 46.167 4.98907 -1.96101 4.74967 1.73763 0 8.89219 0 2065 1 +627 33.6051 51.5984 4.98907 1.75757 -1.08883 0.862027 0 8.89219 0 2065 1 +628 27.8442 51.5984 1.66302 -1.73546 -2.99636 -3.0571 0 8.89219 0 2065 1 +629 24.0037 46.167 8.31511 1.37927 0.289633 1.54402 0 8.89219 0 2065 1 +630 29.7645 46.167 11.6412 -2.72305 -0.682552 -4.45941 0 8.89219 0 2065 1 +631 33.6051 51.5984 11.6412 -5.29763 -2.57012 2.37807 0 8.89219 0 2065 1 +632 27.8442 51.5984 8.31511 -4.04191 -1.91777 5.49996 0 8.89219 0 2065 1 +633 24.0037 46.167 14.9672 1.48865 1.40542 1.33492 0 8.89219 0 2065 1 +634 29.7645 46.167 18.2932 3.65892 4.55936 1.84 0 8.89219 0 2065 1 +635 33.6051 51.5984 18.2932 -0.348679 -0.274749 1.17219 0 8.89219 0 2065 1 +636 27.8442 51.5984 14.9672 -0.170628 1.37387 -0.985926 0 8.89219 0 2065 1 +637 24.0037 46.167 21.6193 -1.35891 0.400748 -0.254296 0 8.89219 0 2065 1 +638 29.7645 46.167 24.9453 -5.49153 -0.938434 2.71296 0 8.89219 0 2065 1 +639 33.6051 51.5984 24.9453 -0.93106 -2.62815 -2.86322 0 8.89219 0 2065 1 +640 27.8442 51.5984 21.6193 1.1126 3.2061 5.53411 0 8.89219 0 2065 1 +641 24.0037 46.167 28.2714 -3.05612 1.95734 -0.915724 0 8.89219 0 2065 1 +642 29.7645 46.167 31.5974 0.771433 2.98743 2.26567 0 8.89219 0 2065 1 +643 33.6051 51.5984 31.5974 -4.55005 1.94439 -1.8627 0 8.89219 0 2065 1 +644 27.8442 51.5984 28.2714 -0.700946 -4.71883 -0.760104 0 8.89219 0 2065 1 +645 24.0037 46.167 34.9235 -2.74653 3.43575 2.41105 0 8.89219 0 2065 1 +646 29.7645 46.167 38.2495 5.38155 -0.891599 0.855522 0 8.89219 0 2065 1 +647 33.6051 51.5984 38.2495 0.405849 0.383969 3.35629 0 8.89219 0 2065 1 +648 27.8442 51.5984 34.9235 -4.97526 0.768364 -0.824411 0 8.89219 0 2065 1 +649 35.5254 46.167 1.66302 -2.24118 1.45793 0.960945 0 8.89219 0 2065 1 +650 41.2863 46.167 4.98907 -2.89164 3.39313 0.647227 0 8.89219 0 2065 1 +651 45.1269 51.5984 4.98907 1.85829 -2.30711 1.4218 0 8.89219 0 2065 1 +652 39.366 51.5984 1.66302 -0.635841 -0.529715 1.20541 0 8.89219 0 2065 1 +653 35.5254 46.167 8.31511 -1.26924 -6.19822 -2.29267 0 8.89219 0 2065 1 +654 41.2863 46.167 11.6412 -2.1597 0.20684 -1.41464 0 8.89219 0 2065 1 +655 45.1269 51.5984 11.6412 0.18178 0.0501906 -1.24158 0 8.89219 0 2065 1 +656 39.366 51.5984 8.31511 3.61178 0.856364 0.303643 0 8.89219 0 2065 1 +657 35.5254 46.167 14.9672 1.48052 1.04079 4.59582 0 8.89219 0 2065 1 +658 41.2863 46.167 18.2932 -1.42829 0.566901 -0.482007 0 8.89219 0 2065 1 +659 45.1269 51.5984 18.2932 1.76259 0.209122 -3.57306 0 8.89219 0 2065 1 +660 39.366 51.5984 14.9672 4.02403 4.18454 0.25194 0 8.89219 0 2065 1 +661 35.5254 46.167 21.6193 1.18977 -1.12518 2.01433 0 8.89219 0 2065 1 +662 41.2863 46.167 24.9453 0.296464 -2.25225 0.641654 0 8.89219 0 2065 1 +663 45.1269 51.5984 24.9453 1.77359 -0.826887 1.88026 0 8.89219 0 2065 1 +664 39.366 51.5984 21.6193 2.36403 0.907476 1.07157 0 8.89219 0 2065 1 +665 35.5254 46.167 28.2714 2.06539 3.22895 2.17205 0 8.89219 0 2065 1 +666 41.2863 46.167 31.5974 2.19322 -1.35772 0.291498 0 8.89219 0 2065 1 +667 45.1269 51.5984 31.5974 -0.210835 -0.823996 3.14343 0 8.89219 0 2065 1 +668 39.366 51.5984 28.2714 0.862205 1.04693 -6.95927 0 8.89219 0 2065 1 +669 35.5254 46.167 34.9235 2.38845 0.744881 0.355175 0 8.89219 0 2065 1 +670 41.2863 46.167 38.2495 -1.65232 -2.44975 -0.463753 0 8.89219 0 2065 1 +671 45.1269 51.5984 38.2495 -2.20553 -2.68009 -5.94092 0 8.89219 0 2065 1 +672 39.366 51.5984 34.9235 -1.47644 1.50923 3.23878 0 8.89219 0 2065 1 +673 47.0472 46.167 1.66302 -0.837539 1.33635 5.58051 0 8.89219 0 2065 1 +674 52.8081 46.167 4.98907 6.78493 -7.78212 -2.17456 0 8.89219 0 2065 1 +675 56.6486 51.5984 4.98907 -0.110727 -0.943805 1.92048 0 8.89219 0 2065 1 +676 50.8878 51.5984 1.66302 -0.0643159 2.72673 -1.05109 0 8.89219 0 2065 1 +677 47.0472 46.167 8.31511 -2.77297 1.23985 0.331571 0 8.89219 0 2065 1 +678 52.8081 46.167 11.6412 1.16778 2.91637 -1.74241 0 8.89219 0 2065 1 +679 56.6486 51.5984 11.6412 -0.471097 1.98175 -3.26006 0 8.89219 0 2065 1 +680 50.8878 51.5984 8.31511 -0.892292 3.04316 2.77429 0 8.89219 0 2065 1 +681 47.0472 46.167 14.9672 0.955781 1.53131 -0.339368 0 8.89219 0 2065 1 +682 52.8081 46.167 18.2932 -4.16052 0.105939 -0.354224 0 8.89219 0 2065 1 +683 56.6486 51.5984 18.2932 -1.98839 -4.27674 -4.95448 0 8.89219 0 2065 1 +684 50.8878 51.5984 14.9672 2.65167 1.15978 0.424583 0 8.89219 0 2065 1 +685 47.0472 46.167 21.6193 2.30615 4.47488 -1.33044 0 8.89219 0 2065 1 +686 52.8081 46.167 24.9453 -1.79821 -0.350616 -0.272996 0 8.89219 0 2065 1 +687 56.6486 51.5984 24.9453 -2.20576 0.607216 -0.572456 0 8.89219 0 2065 1 +688 50.8878 51.5984 21.6193 0.95801 -2.45252 -2.04442 0 8.89219 0 2065 1 +689 47.0472 46.167 28.2714 0.35848 -3.76716 -2.30881 0 8.89219 0 2065 1 +690 52.8081 46.167 31.5974 -1.56278 -1.39868 3.54322 0 8.89219 0 2065 1 +691 56.6486 51.5984 31.5974 3.55 -2.75163 8.92098 0 8.89219 0 2065 1 +692 50.8878 51.5984 28.2714 2.9533 -3.53436 1.08542 0 8.89219 0 2065 1 +693 47.0472 46.167 34.9235 2.14304 1.16068 -4.44043 0 8.89219 0 2065 1 +694 52.8081 46.167 38.2495 -2.80125 4.67128 1.32749 0 8.89219 0 2065 1 +695 56.6486 51.5984 38.2495 -0.989341 -1.09651 0.111219 0 8.89219 0 2065 1 +696 50.8878 51.5984 34.9235 3.04835 -4.72408 1.99516 0 8.89219 0 2065 1 +697 58.5689 46.167 1.66302 -0.691299 -0.773386 1.71283 0 8.89219 0 2065 1 +698 64.3298 46.167 4.98907 -0.370441 -1.6646 -1.15363 0 8.89219 0 2065 1 +699 68.1704 51.5984 4.98907 -0.0998398 -0.0815564 1.14435 0 8.89219 0 2065 1 +700 62.4095 51.5984 1.66302 8.78969 1.71818 -1.18043 0 8.89219 0 2065 1 +701 58.5689 46.167 8.31511 -4.43389 -3.72353 -0.596926 0 8.89219 0 2065 1 +702 64.3298 46.167 11.6412 -1.38894 -1.02781 -0.097071 0 8.89219 0 2065 1 +703 68.1704 51.5984 11.6412 -2.79111 0.892099 -2.46642 0 8.89219 0 2065 1 +704 62.4095 51.5984 8.31511 0.733568 -0.903609 0.393541 0 8.89219 0 2065 1 +705 58.5689 46.167 14.9672 -5.46119 -0.685749 3.69613 0 8.89219 0 2065 1 +706 64.3298 46.167 18.2932 0.986356 -1.6456 -6.86098 0 8.89219 0 2065 1 +707 68.1704 51.5984 18.2932 1.55544 3.15087 1.61601 0 8.89219 0 2065 1 +708 62.4095 51.5984 14.9672 -4.14042 -2.36872 -3.08397 0 8.89219 0 2065 1 +709 58.5689 46.167 21.6193 -3.89244 -5.67867 1.70925 0 8.89219 0 2065 1 +710 64.3298 46.167 24.9453 -1.14543 -1.33648 7.09546 0 8.89219 0 2065 1 +711 68.1704 51.5984 24.9453 -0.58517 0.650552 -2.99761 0 8.89219 0 2065 1 +712 62.4095 51.5984 21.6193 2.76176 -1.36428 2.77627 0 8.89219 0 2065 1 +713 58.5689 46.167 28.2714 -3.2103 -2.00813 5.3375 0 8.89219 0 2065 1 +714 64.3298 46.167 31.5974 2.28446 -1.48123 0.499502 0 8.89219 0 2065 1 +715 68.1704 51.5984 31.5974 3.54785 -2.22888 -0.145496 0 8.89219 0 2065 1 +716 62.4095 51.5984 28.2714 1.7086 -2.83711 -1.85817 0 8.89219 0 2065 1 +717 58.5689 46.167 34.9235 -0.479766 -1.80657 3.112 0 8.89219 0 2065 1 +718 64.3298 46.167 38.2495 1.81882 -0.199438 -1.06466 0 8.89219 0 2065 1 +719 68.1704 51.5984 38.2495 -3.79681 4.56077 -0.35774 0 8.89219 0 2065 1 +720 62.4095 51.5984 34.9235 0.522622 -0.00261601 3.15612 0 8.89219 0 2065 1 +721 0.960146 57.0298 1.66302 0.276356 2.35706 3.08093 0 8.89219 0 2065 1 +722 6.72103 57.0298 4.98907 -1.61442 3.93347 -2.83591 0 8.89219 0 2065 1 +723 10.5616 62.4612 4.98907 -2.49851 -1.95035 -4.50322 0 8.89219 0 2065 1 +724 4.80073 62.4612 1.66302 1.8071 -3.84557 -5.34204 0 8.89219 0 2065 1 +725 0.960146 57.0298 8.31511 0.94033 1.54587 3.80685 0 8.89219 0 2065 1 +726 6.72103 57.0298 11.6412 2.28657 3.04283 4.07631 0 8.89219 0 2065 1 +727 10.5616 62.4612 11.6412 -0.30264 -0.938831 -0.0911923 0 8.89219 0 2065 1 +728 4.80073 62.4612 8.31511 -0.482593 0.255117 0.453091 0 8.89219 0 2065 1 +729 0.960146 57.0298 14.9672 1.19928 0.112156 0.353007 0 8.89219 0 2065 1 +730 6.72103 57.0298 18.2932 -1.83158 -0.293335 -2.53928 0 8.89219 0 2065 1 +731 10.5616 62.4612 18.2932 0.806222 2.56386 -2.95043 0 8.89219 0 2065 1 +732 4.80073 62.4612 14.9672 -0.0899935 1.43607 0.603434 0 8.89219 0 2065 1 +733 0.960146 57.0298 21.6193 5.14534 -1.94734 1.47316 0 8.89219 0 2065 1 +734 6.72103 57.0298 24.9453 3.76883 -0.0620572 4.85959 0 8.89219 0 2065 1 +735 10.5616 62.4612 24.9453 -1.06788 3.48407 0.686795 0 8.89219 0 2065 1 +736 4.80073 62.4612 21.6193 -3.95359 -2.58382 0.770974 0 8.89219 0 2065 1 +737 0.960146 57.0298 28.2714 -0.471805 -1.80334 -1.27284 0 8.89219 0 2065 1 +738 6.72103 57.0298 31.5974 -1.77032 -6.33538 -0.395822 0 8.89219 0 2065 1 +739 10.5616 62.4612 31.5974 -0.455656 -2.40215 2.82083 0 8.89219 0 2065 1 +740 4.80073 62.4612 28.2714 3.14566 -2.4223 2.71231 0 8.89219 0 2065 1 +741 0.960146 57.0298 34.9235 0.557008 -0.28651 -0.115942 0 8.89219 0 2065 1 +742 6.72103 57.0298 38.2495 3.09973 2.05958 0.383479 0 8.89219 0 2065 1 +743 10.5616 62.4612 38.2495 0.908561 1.3796 4.02639 0 8.89219 0 2065 1 +744 4.80073 62.4612 34.9235 0.631313 0.552729 0.053807 0 8.89219 0 2065 1 +745 12.4819 57.0298 1.66302 2.52815 -1.44393 2.79676 0 8.89219 0 2065 1 +746 18.2428 57.0298 4.98907 -2.1346 1.46036 2.21629 0 8.89219 0 2065 1 +747 22.0834 62.4612 4.98907 -6.72518 -2.44187 -0.120563 0 8.89219 0 2065 1 +748 16.3225 62.4612 1.66302 4.65073 4.37659 -2.67546 0 8.89219 0 2065 1 +749 12.4819 57.0298 8.31511 -0.88122 1.58574 4.21259 0 8.89219 0 2065 1 +750 18.2428 57.0298 11.6412 0.287517 4.91358 1.71304 0 8.89219 0 2065 1 +751 22.0834 62.4612 11.6412 -1.75304 -0.0959876 -0.0851651 0 8.89219 0 2065 1 +752 16.3225 62.4612 8.31511 3.84069 0.836482 4.88063 0 8.89219 0 2065 1 +753 12.4819 57.0298 14.9672 -0.712451 1.86033 0.509491 0 8.89219 0 2065 1 +754 18.2428 57.0298 18.2932 -1.55391 -4.50431 -4.88497 0 8.89219 0 2065 1 +755 22.0834 62.4612 18.2932 1.04544 3.34927 1.13323 0 8.89219 0 2065 1 +756 16.3225 62.4612 14.9672 4.11618 -4.83036 -0.0719666 0 8.89219 0 2065 1 +757 12.4819 57.0298 21.6193 -1.35255 -1.55736 -1.65344 0 8.89219 0 2065 1 +758 18.2428 57.0298 24.9453 -3.3494 -3.76842 -1.1075 0 8.89219 0 2065 1 +759 22.0834 62.4612 24.9453 1.92973 -2.53147 3.39984 0 8.89219 0 2065 1 +760 16.3225 62.4612 21.6193 1.76226 1.00015 2.84556 0 8.89219 0 2065 1 +761 12.4819 57.0298 28.2714 -0.279219 -2.2367 0.783307 0 8.89219 0 2065 1 +762 18.2428 57.0298 31.5974 1.65791 -4.24406 -5.06996 0 8.89219 0 2065 1 +763 22.0834 62.4612 31.5974 0.36209 2.54747 4.76773 0 8.89219 0 2065 1 +764 16.3225 62.4612 28.2714 -4.72097 2.08226 4.09533 0 8.89219 0 2065 1 +765 12.4819 57.0298 34.9235 0.539597 -5.36024 -4.73585 0 8.89219 0 2065 1 +766 18.2428 57.0298 38.2495 2.88877 -1.6934 0.00979421 0 8.89219 0 2065 1 +767 22.0834 62.4612 38.2495 0.133345 0.959656 1.35536 0 8.89219 0 2065 1 +768 16.3225 62.4612 34.9235 3.01272 -0.206701 -1.03813 0 8.89219 0 2065 1 +769 24.0037 57.0298 1.66302 1.25989 0.56505 -1.12977 0 8.89219 0 2065 1 +770 29.7645 57.0298 4.98907 -0.242455 -6.96755 -2.4374 0 8.89219 0 2065 1 +771 33.6051 62.4612 4.98907 -3.10142 0.468511 1.16799 0 8.89219 0 2065 1 +772 27.8442 62.4612 1.66302 -0.582012 -0.48599 4.60689 0 8.89219 0 2065 1 +773 24.0037 57.0298 8.31511 -0.203787 1.4035 -2.3689 0 8.89219 0 2065 1 +774 29.7645 57.0298 11.6412 3.54337 2.22723 -3.70448 0 8.89219 0 2065 1 +775 33.6051 62.4612 11.6412 -3.44735 2.97886 6.80949 0 8.89219 0 2065 1 +776 27.8442 62.4612 8.31511 2.52803 2.36741 5.12045 0 8.89219 0 2065 1 +777 24.0037 57.0298 14.9672 -1.74223 -1.30658 -3.01695 0 8.89219 0 2065 1 +778 29.7645 57.0298 18.2932 4.02979 -2.55329 5.70332 0 8.89219 0 2065 1 +779 33.6051 62.4612 18.2932 2.99932 2.08429 0.0537729 0 8.89219 0 2065 1 +780 27.8442 62.4612 14.9672 2.96579 0.917588 0.312451 0 8.89219 0 2065 1 +781 24.0037 57.0298 21.6193 1.37521 2.69115 -0.380651 0 8.89219 0 2065 1 +782 29.7645 57.0298 24.9453 0.305628 -2.50204 -2.95355 0 8.89219 0 2065 1 +783 33.6051 62.4612 24.9453 -2.9193 0.118009 4.46752 0 8.89219 0 2065 1 +784 27.8442 62.4612 21.6193 3.71038 -1.42451 -4.29142 0 8.89219 0 2065 1 +785 24.0037 57.0298 28.2714 1.46506 -2.64962 -2.71776 0 8.89219 0 2065 1 +786 29.7645 57.0298 31.5974 -1.44663 -1.18514 -0.57511 0 8.89219 0 2065 1 +787 33.6051 62.4612 31.5974 -0.272744 -4.68026 3.81032 0 8.89219 0 2065 1 +788 27.8442 62.4612 28.2714 4.35828 -3.11052 2.74774 0 8.89219 0 2065 1 +789 24.0037 57.0298 34.9235 3.91462 1.63752 -3.75921 0 8.89219 0 2065 1 +790 29.7645 57.0298 38.2495 -0.247806 1.62591 -4.99594 0 8.89219 0 2065 1 +791 33.6051 62.4612 38.2495 -0.217947 0.0911047 1.33525 0 8.89219 0 2065 1 +792 27.8442 62.4612 34.9235 -0.0479603 -0.865328 -1.45746 0 8.89219 0 2065 1 +793 35.5254 57.0298 1.66302 2.04081 -1.25646 0.102599 0 8.89219 0 2065 1 +794 41.2863 57.0298 4.98907 -0.222019 -2.24702 3.04471 0 8.89219 0 2065 1 +795 45.1269 62.4612 4.98907 1.41183 -3.68736 0.0490796 0 8.89219 0 2065 1 +796 39.366 62.4612 1.66302 -4.48361 -0.268328 -0.942678 0 8.89219 0 2065 1 +797 35.5254 57.0298 8.31511 0.42675 1.07729 -2.93636 0 8.89219 0 2065 1 +798 41.2863 57.0298 11.6412 -0.854944 -2.603 -0.248961 0 8.89219 0 2065 1 +799 45.1269 62.4612 11.6412 -0.562974 0.0945025 -2.18701 0 8.89219 0 2065 1 +800 39.366 62.4612 8.31511 -0.960604 -2.61891 1.38457 0 8.89219 0 2065 1 +801 35.5254 57.0298 14.9672 -1.02538 4.39647 2.3056 0 8.89219 0 2065 1 +802 41.2863 57.0298 18.2932 -1.14415 0.902142 -2.00121 0 8.89219 0 2065 1 +803 45.1269 62.4612 18.2932 -0.224247 -5.41664 -2.99419 0 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62.4095 62.4612 1.66302 -2.2532 4.15295 2.57293 0 8.89219 0 2065 1 +845 58.5689 57.0298 8.31511 -2.53578 -6.4109 -5.77761 0 8.89219 0 2065 1 +846 64.3298 57.0298 11.6412 -6.03624 -0.384352 -2.54708 0 8.89219 0 2065 1 +847 68.1704 62.4612 11.6412 -1.35561 3.48171 3.24307 0 8.89219 0 2065 1 +848 62.4095 62.4612 8.31511 1.39038 -2.24312 1.85525 0 8.89219 0 2065 1 +849 58.5689 57.0298 14.9672 4.27281 1.11387 -5.14519 0 8.89219 0 2065 1 +850 64.3298 57.0298 18.2932 0.597275 0.170666 -2.7142 0 8.89219 0 2065 1 +851 68.1704 62.4612 18.2932 3.23119 2.18698 2.77835 0 8.89219 0 2065 1 +852 62.4095 62.4612 14.9672 -5.2077 -1.3823 0.31877 0 8.89219 0 2065 1 +853 58.5689 57.0298 21.6193 3.14692 1.12712 -1.91853 0 8.89219 0 2065 1 +854 64.3298 57.0298 24.9453 -1.12762 -1.60487 -1.95968 0 8.89219 0 2065 1 +855 68.1704 62.4612 24.9453 -0.864948 2.08374 1.23827 0 8.89219 0 2065 1 +856 62.4095 62.4612 21.6193 3.03194 -0.608297 -0.868248 0 8.89219 0 2065 1 +857 58.5689 57.0298 28.2714 -3.38593 1.35879 -0.311196 0 8.89219 0 2065 1 +858 64.3298 57.0298 31.5974 1.52156 -1.26999 -2.29808 0 8.89219 0 2065 1 +859 68.1704 62.4612 31.5974 -2.91759 0.460755 -1.77074 0 8.89219 0 2065 1 +860 62.4095 62.4612 28.2714 -2.02549 1.61157 1.72283 0 8.89219 0 2065 1 +861 58.5689 57.0298 34.9235 1.73054 -1.5902 3.01927 0 8.89219 0 2065 1 +862 64.3298 57.0298 38.2495 2.15721 -1.60528 6.71965 0 8.89219 0 2065 1 +863 68.1704 62.4612 38.2495 -3.28553 2.51582 -2.94464 0 8.89219 0 2065 1 +864 62.4095 62.4612 34.9235 1.24724 -0.667725 0.692421 0 8.89219 0 2065 1 +ITEM: TIMESTEP +1 +ITEM: NUMBER OF ATOMS +864 +ITEM: BOX BOUNDS pp pp pp +0.0000000000000000e+00 6.9130545060664147e+01 +0.0000000000000000e+00 6.5176902932690410e+01 +0.0000000000000000e+00 3.9912538800000000e+01 +ITEM: ATOMS id x y z vx vy vz c_dpdUatom[1] c_dpdUatom[2] c_dpdUatom[3] c_dpdUatom[4] c_crdx +1 0.960264 2.71904 1.66171 0.117185 3.33774 -1.30887 0.00345185 8.88458 2.20877e-21 2064.32 0.999462 +2 6.72092 2.71492 4.98641 -0.104823 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8.14562 14.9687 0.337101 -1.48869 1.5214 -0.00142559 8.88154 2.12821e-21 2062.64 0.999467 +13 0.962358 2.71475 21.6214 2.2118 -0.954229 2.15267 -0.00171087 8.89092 2.2707e-21 2064.57 0.999462 +14 6.71658 2.71495 24.9449 -4.44682 -0.754654 -0.47872 0.00341162 8.88619 2.237e-21 2064.65 0.999462 +15 10.5639 8.15018 24.9414 2.31418 3.06972 -3.89874 -0.00269373 8.8967 2.29679e-21 2065.59 0.999459 +16 4.79876 8.14595 21.6176 -1.9759 -1.16478 -1.68026 -0.000201778 8.90267 2.37219e-21 2067.39 0.999454 +17 0.956883 2.71868 28.2688 -3.26338 2.97204 -2.55042 -0.00593197 8.90554 2.33337e-21 2066.78 0.999456 +18 6.72381 2.7218 31.5937 2.78916 6.09486 -3.70562 -0.00459971 8.89503 2.25513e-21 2064.83 0.999461 +19 10.5599 8.14656 31.5992 -1.72643 -0.55193 1.74871 -0.00801097 8.90364 2.31249e-21 2065.94 0.999458 +20 4.79566 8.14643 28.2759 -5.07327 -0.680363 4.50676 -0.00320861 8.9114 2.44828e-21 2068.61 0.99945 +21 0.961112 2.71301 34.9217 0.965663 -2.69907 -1.76758 0.00183315 8.89647 2.28616e-21 2066.5 0.999456 +22 6.7215 2.71933 38.2477 0.473073 3.62377 -1.85752 0.00300742 8.88921 2.25982e-21 2065.21 0.99946 +23 10.5642 8.14827 38.2521 2.6323 1.16175 2.62343 -0.00510211 8.8966 2.25918e-21 2065.06 0.99946 +24 4.80486 8.1504 34.9243 4.1297 3.28492 0.798837 0.00627688 8.90316 2.47615e-21 2068.87 0.99945 +25 12.4842 2.71522 1.66341 2.34397 -0.489233 0.389492 0.00329845 8.89092 2.28515e-21 2065.64 0.999459 +26 18.2454 2.71713 4.98647 2.5927 1.42168 -2.59361 -0.00210398 8.89357 2.24405e-21 2065.05 0.99946 +27 22.0812 8.14691 4.98758 -2.14852 -0.203716 -1.48355 -0.000566683 8.8959 2.28958e-21 2065.87 0.999458 +28 16.3206 8.14586 1.6612 -1.84555 -1.25273 -1.82554 0.011311 8.89658 2.40895e-21 2068.54 0.999451 +29 12.48 2.71631 8.31284 -1.91868 0.605151 -2.27558 -0.00617394 8.8917 2.15984e-21 2063.79 0.999464 +30 18.2439 2.71383 11.6468 1.11537 -1.87837 5.65213 -0.00470898 8.89788 2.18847e-21 2065.41 0.999459 +31 22.0774 8.14798 11.6411 -6.00394 0.8714 -0.093945 -0.0025279 8.87994 2.07769e-21 2062.06 0.999469 +32 16.3201 8.14821 8.31498 -2.34531 1.1013 -0.136736 -0.00304337 8.88634 2.15255e-21 2063.31 0.999465 +33 12.4808 2.71328 14.9618 -1.07915 -2.42754 -5.4216 0.00117076 8.89304 2.22908e-21 2065.63 0.999459 +34 18.244 2.71734 18.2942 1.23294 1.63439 0.90549 0.00423331 8.88955 2.22149e-21 2065.54 0.999459 +35 22.0887 8.14395 18.2925 5.38119 -3.16251 -0.751414 -0.000229657 8.86276 1.96168e-21 2058.9 0.999477 +36 16.3214 8.1552 14.9642 -1.08896 8.08688 -2.96629 -0.00377325 8.89542 2.21001e-21 2065.09 0.99946 +37 12.4801 2.71483 21.6226 -1.83908 -0.878778 3.33722 -0.00778795 8.89583 2.19717e-21 2064.32 0.999462 +38 18.2359 2.71724 24.9408 -6.88449 1.53721 -4.5392 0.00118168 8.89826 2.31438e-21 2066.74 0.999456 +39 22.0748 8.14499 24.9451 -8.56792 -2.12024 -0.274496 -0.00340956 8.88513 2.12525e-21 2062.98 0.999466 +40 16.3252 8.1504 21.6222 2.74126 3.28308 2.87676 0.000925827 8.89161 2.23244e-21 2065.28 0.99946 +41 12.4856 2.71377 28.2697 3.67246 -1.93319 -1.71587 7.19889e-05 8.88509 2.19502e-21 2063.71 0.999464 +42 18.2389 2.71575 31.5969 -3.9313 0.0505606 -0.487516 0.00131978 8.89361 2.28812e-21 2065.79 0.999458 +43 22.082 8.14502 31.5962 -1.35931 -2.08935 -1.25775 -0.00083507 8.88573 2.15964e-21 2063.65 0.999464 +44 16.3214 8.15034 28.2737 -1.04727 3.22591 2.31894 0.000668282 8.89831 2.30856e-21 2066.65 0.999456 +45 12.479 2.71654 34.923 -2.87055 0.837116 -0.489058 0.000933063 8.89968 2.32788e-21 2066.99 0.999455 +46 18.2427 2.71831 38.2504 -0.132174 2.60773 0.920431 0.00113659 8.90266 2.39773e-21 2067.67 0.999453 +47 22.0863 8.15145 38.2496 2.93228 4.33655 0.0997139 0.0017184 8.9014 2.35705e-21 2067.53 0.999453 +48 16.3213 8.14037 34.9275 -1.17864 -6.74753 4.0347 0.0024108 8.89119 2.26402e-21 2065.5 0.999459 +49 24.0023 2.71212 1.66705 -1.36146 -3.58473 4.02556 0.00155284 8.89812 2.33747e-21 2066.79 0.999456 +50 29.7623 2.7174 4.98988 -2.2722 1.69176 0.814131 0.00310548 8.89912 2.36597e-21 2067.34 0.999454 +51 33.6087 8.14283 4.98359 3.61322 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ATOMS +864 +ITEM: BOX BOUNDS pp pp pp +0.0000000000000000e+00 6.9130545060664147e+01 +0.0000000000000000e+00 6.5176902932690410e+01 +0.0000000000000000e+00 3.9912538800000000e+01 +ITEM: ATOMS id x y z vx vy vz c_dpdUatom[1] c_dpdUatom[2] c_dpdUatom[3] c_dpdUatom[4] c_crdx +1 0.960429 2.7223 1.66032 0.165668 3.25819 -1.39647 -0.00024 8.88653 5.62556e-19 2064.15 0.998926 +2 6.72062 2.71397 4.98362 -0.298986 -0.949496 -2.79074 0.00333658 8.8982 5.98803e-19 2067.4 0.998906 +3 10.5563 8.14569 4.99192 -2.70248 -0.755918 1.50701 0.00247357 8.88404 5.66823e-19 2064.2 0.998922 +4 4.80629 8.14668 1.6662 2.72973 -0.153649 1.63673 -0.00109821 8.90084 5.81117e-19 2067.01 0.998915 +5 0.964921 2.71215 8.31363 2.38913 -1.83969 -0.689367 0.00268859 8.88813 5.74431e-19 2065.11 0.998921 +6 6.71788 2.7079 11.6375 -1.59809 -3.8141 -1.88692 0.00297046 8.91158 6.05709e-19 2070.16 0.998903 +7 10.5565 8.1467 11.6423 -2.59814 -0.240423 0.608738 -0.000450444 8.88965 5.75216e-19 2064.77 0.998917 +8 4.80265 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8.32259 1.42074 -2.19154 1.89477 -0.00298014 8.88466 1.38308e-16 2063.57 0.997868 +849 58.5861 57.0343 14.9462 4.30904 1.06909 -5.42056 0.00223819 8.86904 1.38221e-16 2061.36 0.997858 +850 64.3318 57.0305 18.2836 0.429274 0.217051 -2.32914 -0.00814844 8.89502 1.43731e-16 2064.68 0.997836 +851 68.1825 62.4702 18.3038 2.94987 2.39216 2.59798 0.0104826 8.89693 1.54748e-16 2069.06 0.997805 +852 62.3891 62.4557 14.9684 -5.11126 -1.39974 0.323603 -0.00367309 8.89016 1.47774e-16 2064.6 0.997832 +853 58.5821 57.0345 21.6116 3.41516 1.09625 -1.91213 -0.00422365 8.88696 1.40396e-16 2063.8 0.997856 +854 64.3262 57.0237 24.9378 -0.78376 -1.57199 -1.87322 -0.00434648 8.89124 1.45198e-16 2064.69 0.997837 +855 68.1669 62.4688 24.9506 -0.922053 1.88043 1.2779 -0.00632509 8.89087 1.4231e-16 2064.18 0.997852 +856 62.4213 62.4588 21.615 2.88894 -0.696735 -1.07153 -0.00564426 8.88161 1.40153e-16 2062.36 0.997862 +857 58.5553 57.0346 28.271 -3.45839 1.22587 0.0698729 0.00461056 8.89763 1.50506e-16 2067.96 0.99781 +858 64.3356 57.0243 31.5872 1.4687 -1.4604 -2.56484 0.00313713 8.87487 1.37564e-16 2062.79 0.997866 +859 68.1587 62.4633 31.5905 -2.79795 0.635293 -1.76548 -0.00140875 8.89212 1.4062e-16 2065.49 0.997856 +860 62.4019 62.4688 28.2771 -1.78791 1.99396 1.53441 0.00759155 8.90068 1.52909e-16 2069.24 0.997807 +861 58.5758 57.0234 34.9354 1.83607 -1.58326 2.89756 -0.00527818 8.90462 1.43624e-16 2067.34 0.997829 +862 64.3393 57.0232 38.2765 2.51949 -1.76235 6.80212 -0.00328121 8.84407 1.24981e-16 2054.86 0.997908 +863 68.1561 62.4713 38.237 -3.6346 2.53825 -3.32916 -0.0016663 8.85915 1.27585e-16 2058.42 0.9979 +864 62.4143 62.4586 34.927 1.16456 -0.602983 0.976988 0.00729834 8.89663 1.42219e-16 2068.31 0.997835 +ITEM: TIMESTEP +5 +ITEM: NUMBER OF ATOMS +864 +ITEM: BOX BOUNDS pp pp pp +0.0000000000000000e+00 6.9130545060664147e+01 +0.0000000000000000e+00 6.5176902932690410e+01 +0.0000000000000000e+00 3.9912538800000000e+01 +ITEM: ATOMS id x y z vx vy vz c_dpdUatom[1] c_dpdUatom[2] c_dpdUatom[3] c_dpdUatom[4] c_crdx +1 0.961167 2.73275 1.65574 0.279559 3.47675 -1.66169 0.00211937 8.88868 8.4746e-16 2065.72 0.997312 +2 6.71901 2.71132 4.97584 -0.586318 -0.763305 -2.61677 0.00437479 8.90702 9.1301e-16 2070.11 0.997263 +3 10.5479 8.14289 4.99657 -2.77729 -0.967413 1.65185 0.0119691 8.8823 8.65915e-16 2066.46 0.997299 +4 4.81413 8.14586 1.67115 2.55863 -0.341928 1.52597 -0.00921679 8.90914 8.94735e-16 2067.67 0.997277 +5 0.972496 2.70664 8.31242 2.61728 -1.75349 -0.26483 0.000481909 8.87611 8.56294e-16 2062.7 0.997315 +6 6.71322 2.69674 11.6323 -1.6036 -3.63858 -1.66576 0.004857 8.921 9.65391e-16 2073.2 0.997227 +7 10.5486 8.14603 11.644 -2.61125 -0.00760181 0.479729 0.0102419 8.88048 8.66019e-16 2065.7 0.997303 +8 4.80604 8.1558 8.32153 1.06564 1.75292 1.29874 -0.000201706 8.874 8.01225e-16 2062.09 0.997349 +9 0.93293 2.72184 14.949 -5.31957 1.12555 -3.63392 -0.00138406 8.89874 9.00778e-16 2067.12 0.997286 +10 6.71432 2.71598 18.3055 -1.43195 0.0418722 2.4119 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-3.52905 1.15702 0.0950762 6.45297e-05 8.89498 8.87525e-16 2066.63 0.997267 +858 64.337 57.0231 31.5846 1.37516 -1.24686 -2.58544 0.00507508 8.87203 8.15641e-16 2062.8 0.997334 +859 68.156 62.4637 31.5888 -2.71237 0.415223 -1.7194 -0.00071504 8.90103 8.47902e-16 2067.74 0.99731 +860 62.4003 62.4709 28.2787 -1.66227 2.116 1.56337 0.00794491 8.89324 9.05031e-16 2067.94 0.997261 +861 58.5776 57.0218 34.9384 1.84897 -1.63272 2.93809 -0.00611818 8.90115 8.52173e-16 2066.63 0.997287 +862 64.3419 57.0215 38.2834 2.54149 -1.66639 6.91743 -0.00198433 8.83427 7.24062e-16 2053.25 0.997402 +863 68.1526 62.4741 38.2337 -3.5585 2.81322 -3.34615 0.00180835 8.85685 7.54866e-16 2058.86 0.997379 +864 62.4153 62.4579 34.928 1.05418 -0.732823 1.04952 0.00963367 8.89773 8.55154e-16 2069.25 0.997285 +ITEM: TIMESTEP +6 +ITEM: NUMBER OF ATOMS +864 +ITEM: BOX BOUNDS pp pp pp +0.0000000000000000e+00 6.9130545060664147e+01 +0.0000000000000000e+00 6.5176902932690410e+01 +0.0000000000000000e+00 3.9912538800000000e+01 +ITEM: ATOMS id x y z vx vy vz c_dpdUatom[1] c_dpdUatom[2] c_dpdUatom[3] c_dpdUatom[4] c_crdx +1 0.961542 2.73627 1.65413 0.375009 3.52169 -1.61255 0.00197907 8.88087 3.62249e-15 2064.23 0.996776 +2 6.71838 2.71054 4.97311 -0.622993 -0.775271 -2.73246 -0.00236598 8.90053 3.89921e-15 2067.51 0.996718 +3 10.5451 8.14182 4.99829 -2.77764 -1.07244 1.71471 0.0120892 8.88029 3.71258e-15 2066.26 0.996757 +4 4.81671 8.14557 1.67287 2.58492 -0.286728 1.71671 -0.0154811 8.90312 3.81474e-15 2065.26 0.996738 +5 0.975336 2.70492 8.31225 2.83987 -1.72418 -0.168877 -0.00106583 8.86412 3.60257e-15 2060.02 0.99679 +6 6.71159 2.69302 11.6307 -1.62717 -3.72593 -1.64585 0.00442316 8.91897 4.15597e-15 2072.88 0.996666 +7 10.546 8.14599 11.6445 -2.60086 -0.0362607 0.51281 0.0116529 8.88302 3.72358e-15 2066.75 0.99676 +8 4.80714 8.15762 8.32282 1.10158 1.81709 1.2892 0.0014627 8.87592 3.43064e-15 2063.05 0.996816 +9 0.927795 2.72318 14.9453 -5.13558 1.33498 -3.71091 0.0037005 8.90766 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62.4564 21.6124 2.97254 -0.919914 -0.809896 -0.00799257 8.86957 1.19583e-14 2059.89 0.996279 +857 58.5447 57.0378 28.2711 -3.58803 0.947138 0.00280101 0.000991933 8.9035 1.30666e-14 2069.06 0.996169 +858 64.3394 57.0207 31.5795 1.2939 -1.24978 -2.41381 0.0109778 8.87464 1.20784e-14 2065.01 0.99626 +859 68.1509 62.4644 31.5852 -2.53984 0.341542 -1.73071 -0.00919384 8.91268 1.2768e-14 2068.83 0.996215 +860 62.3972 62.4752 28.2816 -1.53382 2.16324 1.44684 -0.000158702 8.91005 1.34227e-14 2070.21 0.996158 +861 58.5812 57.0187 34.9441 1.79654 -1.50753 2.80747 -0.00791648 8.90399 1.25656e-14 2067.26 0.996196 +862 64.347 57.0183 38.2973 2.59642 -1.59821 6.84554 0.00203478 8.84425 1.04227e-14 2056.6 0.996382 +863 68.1458 62.4796 38.2268 -3.29564 2.70746 -3.46133 0.00576914 8.8482 1.10943e-14 2058.25 0.996333 +864 62.4175 62.4568 34.9299 1.15651 -0.455368 0.8651 0.00714651 8.89951 1.27889e-14 2069.51 0.996183 +ITEM: TIMESTEP +8 +ITEM: NUMBER OF ATOMS +864 +ITEM: BOX BOUNDS pp pp pp 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1.64666 -1.41364 -1.10691 -2.24662 0.0069303 8.91854 4.24079e-14 2073.74 0.995568 +29 12.466 2.71977 8.29756 -1.95904 0.398243 -2.04986 -0.0133502 8.89032 3.6116e-14 2063.38 0.99571 +30 18.252 2.70012 11.6854 1.24891 -2.25375 5.47513 -0.0122551 8.89199 3.798e-14 2063.99 0.995638 +31 22.0357 8.15792 11.6399 -5.83535 1.74546 -0.261803 -0.0244072 8.89482 3.49478e-14 2061.97 0.995763 +32 16.3046 8.15652 8.31649 -2.27659 1.23975 0.65692 -0.00371743 8.87785 3.51414e-14 2062.77 0.995737 +33 12.4736 2.6967 14.9249 -1.11114 -2.67217 -5.11802 -0.00694745 8.91961 3.94965e-14 2071.01 0.995584 +34 18.253 2.72814 18.3002 1.19328 1.46482 0.958785 -0.000651435 8.89166 3.65857e-14 2066.37 0.99568 +35 22.1258 8.12549 18.2881 5.00668 -2.19962 -0.560521 0.00925196 8.92863 3.78512e-14 2076.34 0.995678 +36 16.3142 8.21015 14.9425 -0.870851 7.71892 -3.29213 -0.00793223 8.91436 3.82557e-14 2069.67 0.995626 +37 12.4675 2.70747 21.6468 -1.67524 -1.03995 3.69881 0.00324285 8.85839 3.34703e-14 2060.1 0.995763 +38 18.1869 2.73004 24.9096 -6.93598 1.93951 -4.24199 0.00192805 8.91319 3.76128e-14 2071.51 0.995643 +39 22.0146 8.12899 24.9429 -8.82841 -2.34709 -0.287726 0.00267601 8.84149 3.31216e-14 2056.37 0.995807 +40 16.3468 8.17241 21.6428 3.19285 3.27628 2.96938 -0.0181503 8.85937 3.26458e-14 2055.74 0.995807 +41 12.512 2.70034 28.2574 3.83313 -1.89593 -1.74295 -0.0121314 8.8652 3.4418e-14 2058.28 0.995761 +42 18.2113 2.71387 31.5942 -3.83351 -0.275111 -0.508197 -0.00676662 8.90928 4.02528e-14 2068.84 0.995625 +43 22.0701 8.12857 31.5868 -1.83068 -2.4229 -1.5477 -0.0119998 8.88288 3.56586e-14 2062.08 0.995722 +44 16.3152 8.17289 28.2913 -0.663968 3.09457 2.62958 -0.000954359 8.89128 3.71226e-14 2066.23 0.995692 +45 12.4584 2.72389 34.9188 -2.91841 1.14559 -0.716477 0.00707431 8.89146 3.90917e-14 2067.98 0.995655 +46 18.2423 2.73623 38.2536 0.17162 2.38396 0.282986 0.00551912 8.94887 4.62801e-14 2079.92 0.995485 +47 22.1054 8.18234 38.2512 2.64069 4.43373 0.312617 0.0135223 8.90398 4.1728e-14 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2.88078 -0.848248 -0.591615 -0.00675532 8.86999 3.45121e-14 2060.44 0.995754 +857 58.5415 57.0388 28.2711 -3.21548 1.05602 0.0189382 0.00112844 8.9211 3.8325e-14 2073.04 0.995609 +858 64.3408 57.0192 31.5771 1.40233 -1.46005 -2.41165 0.0114315 8.87314 3.52508e-14 2064.99 0.995723 +859 68.1485 62.4649 31.5834 -2.43074 0.479555 -1.81114 -0.00675371 8.91884 3.76231e-14 2070.86 0.995661 +860 62.3956 62.4774 28.2831 -1.57587 2.15668 1.47466 -0.00723146 8.91148 3.90841e-14 2069.22 0.995609 +861 58.5831 57.0172 34.947 1.86585 -1.53029 2.86772 -0.00409596 8.90406 3.65837e-14 2068.29 0.995649 +862 64.3495 57.0166 38.304 2.42985 -1.64003 6.71857 0.00314838 8.85086 3.03157e-14 2058.44 0.995863 +863 68.1426 62.4825 38.2233 -3.23907 2.83688 -3.52375 0.00473148 8.8493 3.21533e-14 2058.46 0.995814 +864 62.4186 62.4563 34.9307 1.14264 -0.466561 0.747768 0.00948547 8.89307 3.72635e-14 2068.85 0.995635 +ITEM: TIMESTEP +9 +ITEM: NUMBER OF ATOMS +864 +ITEM: BOX BOUNDS pp pp pp +0.0000000000000000e+00 6.9130545060664147e+01 +0.0000000000000000e+00 6.5176902932690410e+01 +0.0000000000000000e+00 3.9912538800000000e+01 +ITEM: ATOMS id x y z vx vy vz c_dpdUatom[1] c_dpdUatom[2] c_dpdUatom[3] c_dpdUatom[4] c_crdx +1 0.961784 2.74674 1.64947 -0.0795033 3.41495 -1.54042 -0.0129549 8.89176 9.13819e-14 2063.97 0.995174 +2 6.71631 2.70806 4.96517 -0.592313 -0.885587 -2.78516 -0.0100236 8.89525 9.86209e-14 2065.37 0.995089 +3 10.537 8.13893 5.00326 -2.59784 -0.849702 1.60003 0.0185772 8.90201 9.83698e-14 2072.88 0.995091 +4 4.82452 8.14473 1.6776 2.61191 -0.285433 1.57335 -0.00938965 8.89984 9.72719e-14 2066.47 0.99512 +5 0.984081 2.70019 8.3113 3.02621 -1.52788 -0.291485 -0.00385023 8.88281 9.03707e-14 2064 0.995191 +6 6.70637 2.6818 11.6255 -1.72748 -3.78174 -1.6335 0.00837087 8.91267 1.06256e-13 2073.02 0.994991 +7 10.539 8.14599 11.6452 -2.32739 0.161143 0.209376 0.0134941 8.88258 9.65236e-14 2067.66 0.995121 +8 4.81019 8.16327 8.32673 0.909211 2.00553 1.27962 -0.000345467 8.87848 8.67193e-14 2063.81 0.995224 +9 0.912707 2.72607 14.9346 -5.03079 0.861166 -3.59471 0.00572201 8.9168 1.04203e-13 2073.31 0.995042 +10 6.70777 2.71725 18.3141 -1.6882 0.267578 2.06863 0.00503297 8.9055 1.02247e-13 2070.76 0.995048 +11 10.4915 8.12438 18.275 -7.67488 -2.33453 -1.68789 -0.0112629 8.92991 9.81082e-14 2072.48 0.995066 +12 4.80277 8.12829 14.9821 0.0460898 -2.362 1.80874 0.00851111 8.87644 9.09478e-14 2065.28 0.995177 +13 0.978276 2.70631 21.6364 1.7146 -1.22552 1.45503 -0.00735118 8.93326 1.00848e-13 2074.01 0.995103 +14 6.67722 2.70855 24.9431 -4.92326 -0.778946 0.0103298 -0.00513157 8.90083 9.21694e-14 2067.56 0.995173 +15 10.5844 8.17367 24.9099 2.44041 2.86777 -4.1894 -0.0137169 8.85067 8.59753e-14 2055.04 0.995249 +16 4.78222 8.14041 21.6055 -1.97564 -0.429337 -1.41041 -0.0139571 8.89997 1.00779e-13 2065.55 0.995061 +17 0.929541 2.7421 28.2462 -3.44809 2.8613 -3.03546 -0.00942319 8.91346 1.00419e-13 2069.37 0.995094 +18 6.74781 2.77172 31.5648 3.24768 6.41019 -3.62427 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16.3134 8.08796 34.9568 -1.01078 -6.44178 3.67355 0.0158073 8.94248 1.18147e-13 2080.97 0.994894 +49 23.992 2.68322 1.69697 -1.21791 -3.72856 3.39762 0.00649563 8.9188 1.07622e-13 2073.91 0.995026 +50 29.7437 2.72917 4.9942 -2.3737 1.29394 0.440717 0.00162391 8.92428 1.12451e-13 2074.06 0.99497 +51 33.636 8.10852 4.94107 3.42377 -4.1721 -5.4327 0.000137735 8.91306 1.04242e-13 2071.34 0.995018 +52 27.8234 8.16476 1.66784 -2.36182 1.81836 0.645258 0.00878602 8.89429 1.01621e-13 2069.17 0.995072 +53 23.9872 2.75016 8.31529 -1.74679 3.85064 -0.186098 0.000918052 8.86832 9.35555e-14 2061.93 0.995185 +54 29.7482 2.70338 11.6017 -1.8393 -1.26499 -4.14523 -0.00879097 8.90082 9.67144e-14 2066.79 0.995163 +55 33.622 8.19171 11.6243 1.80821 5.09795 -1.71812 0.0133022 8.87993 9.46436e-14 2067.05 0.995141 +56 27.839 8.19337 8.35917 -0.759887 5.35643 5.00551 0.00229422 8.88142 1.00165e-13 2065.05 0.995071 +57 23.9955 2.76573 14.9952 -0.85207 5.52784 2.87279 0.0144974 8.93416 1.10216e-13 2078.9 0.994972 +58 29.7831 2.71431 18.2698 1.95074 -0.136153 -2.57412 0.00117275 8.88578 1.02634e-13 2065.74 0.995084 +59 33.6398 8.15305 18.3014 4.04497 0.777283 0.749677 0.00236965 8.88506 1.01199e-13 2065.84 0.995077 +60 27.7981 8.17531 14.9965 -5.02044 3.25519 2.93128 -0.0046693 8.94844 1.13198e-13 2077.86 0.994967 +61 24.0298 2.68228 21.5954 3.17775 -3.55211 -2.38954 0.00285018 8.90226 1.02297e-13 2069.6 0.995093 +62 29.7802 2.71338 24.9536 1.8442 -0.248319 1.10334 -0.00400029 8.89354 1.00139e-13 2066.27 0.995124 +63 33.5696 8.15556 24.9488 -3.92806 0.793118 0.626678 -0.00220759 8.93078 1.06476e-13 2074.62 0.994987 +64 27.8815 8.16602 21.6121 4.29221 1.60209 -0.648963 0.00839576 8.95637 1.16626e-13 2082.33 0.994926 +65 24.015 2.72428 28.1992 0.799455 0.803032 -7.80876 -0.0031049 8.96245 1.12231e-13 2081.18 0.994924 +66 29.7454 2.72191 31.5906 -2.3185 0.817156 -0.473955 0.00883901 8.89879 9.74375e-14 2070.13 0.995106 +67 33.6107 8.14422 31.5611 0.803599 -0.265212 -3.97509 -0.00341615 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+0.0000000000000000e+00 6.9130545060664147e+01 +0.0000000000000000e+00 6.5176902932690410e+01 +0.0000000000000000e+00 3.9912538800000000e+01 +ITEM: ATOMS id x y z vx vy vz c_dpdUatom[1] c_dpdUatom[2] c_dpdUatom[3] c_dpdUatom[4] c_crdx +1 0.961852 2.75025 1.64769 0.0681236 3.51158 -1.78425 -0.00849528 8.89087 2.11802e-13 2064.93 0.994637 +2 6.71572 2.7073 4.96243 -0.583825 -0.762884 -2.74499 -0.00378705 8.89771 2.28152e-13 2067.42 0.994545 +3 10.5342 8.13804 5.00486 -2.83636 -0.890035 1.60109 0.018513 8.89348 2.29385e-13 2071.27 0.994536 +4 4.82726 8.14432 1.67917 2.7334 -0.412541 1.57171 -0.0070966 8.88881 2.25261e-13 2064.81 0.994583 +5 0.987204 2.69861 8.31123 3.1227 -1.57432 -0.0679352 -0.00777716 8.87018 2.07647e-13 2060.67 0.994666 +6 6.70462 2.67812 11.6236 -1.7425 -3.68421 -1.85112 0.00468861 8.91689 2.46835e-13 2073.35 0.994431 +7 10.5368 8.1463 11.6455 -2.20379 0.309491 0.328278 0.0161651 8.87719 2.24421e-13 2067.29 0.994578 +8 4.81095 8.16541 8.32794 0.764018 2.13236 1.21146 -0.00137483 8.8863 2.01628e-13 2065.46 0.994686 +9 0.907732 2.727 14.9312 -4.97536 0.930242 -3.46032 0.00735975 8.91747 2.43749e-13 2074.02 0.994479 +10 6.70596 2.71728 18.3161 -1.80992 0.0319094 1.99284 0.00742774 8.91578 2.39112e-13 2073.67 0.994486 +11 10.4839 8.12209 18.2735 -7.57619 -2.28867 -1.55185 -0.0137861 8.93833 2.29014e-13 2073.95 0.994504 +12 4.80284 8.12605 14.9838 0.06957 -2.23947 1.70053 0.0144006 8.87179 2.11193e-13 2065.74 0.994638 +13 0.979907 2.70528 21.6379 1.63087 -1.02778 1.48816 -0.00410308 8.94014 2.38817e-13 2076.38 0.994534 +14 6.67216 2.70768 24.9431 -5.05479 -0.869813 0.0137794 -0.00286103 8.90225 2.15167e-13 2068.56 0.994626 +15 10.5868 8.1765 24.9058 2.35697 2.82765 -4.07793 -0.0091553 8.85354 1.96791e-13 2056.81 0.994735 +16 4.78019 8.14004 21.6041 -2.03632 -0.36302 -1.42071 -0.00635056 8.8889 2.31591e-13 2065.01 0.994524 +17 0.92611 2.74507 28.2433 -3.43011 2.97334 -2.96688 -0.00379904 8.916 2.3503e-13 2071.31 0.994539 +18 6.75112 2.77831 31.5612 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16.3068 8.13541 1.64208 -1.33643 -1.05224 -2.25992 0.00300088 8.93294 2.59057e-13 2076.4 0.994429 +29 12.4619 2.72062 8.29349 -2.01789 0.457508 -2.02728 -0.00772781 8.87947 2.11831e-13 2062.67 0.994649 +30 18.2549 2.69552 11.6966 1.51396 -2.29357 5.61066 -0.00529677 8.87376 2.20479e-13 2062 0.994577 +31 22.0246 8.16174 11.6398 -5.69507 1.95929 0.104799 -0.0241872 8.89581 2.09642e-13 2062.62 0.994694 +32 16.2999 8.15842 8.31807 -2.40335 0.894025 0.85921 -0.00474284 8.8746 2.07836e-13 2062.26 0.994675 +33 12.4713 2.69147 14.9147 -1.03333 -2.59156 -5.08652 -0.00102383 8.91169 2.33543e-13 2071.01 0.994479 +34 18.2558 2.7314 18.3021 1.30653 1.67849 0.979621 0.00447389 8.89014 2.17884e-13 2067.55 0.994595 +35 22.1355 8.12073 18.2868 4.82659 -2.36674 -0.623384 0.00844858 8.92967 2.37318e-13 2076.82 0.994536 +36 16.3126 8.22519 14.9358 -0.889286 7.50859 -3.42735 -0.00209622 8.9316 2.32283e-13 2075 0.994501 +37 12.4639 2.70558 21.6542 -1.78888 -0.952533 3.68045 -0.00239641 8.84369 1.93411e-13 2056.16 0.994736 +38 18.173 2.73417 24.9008 -6.96835 2.17007 -4.34796 -0.00831699 8.89534 2.23241e-13 2065.95 0.994556 +39 21.9971 8.12383 24.942 -8.74598 -2.61182 -0.463513 0.0154711 8.85494 1.98169e-13 2062.34 0.994755 +40 16.3536 8.17935 21.6489 3.43568 3.50201 3.03323 -0.0156086 8.84486 1.88648e-13 2053.57 0.994798 +41 12.5194 2.69726 28.2539 3.69269 -1.42114 -1.80412 -0.0205793 8.89667 2.04518e-13 2063.57 0.994697 +42 18.2039 2.71335 31.5932 -3.7601 -0.266605 -0.59254 -0.00373632 8.92521 2.44273e-13 2073.29 0.994514 +43 22.0667 8.12383 31.584 -1.62826 -2.33571 -1.35166 -0.0173717 8.8837 2.10196e-13 2061.51 0.994666 +44 16.314 8.17884 28.2964 -0.587592 2.93462 2.48134 0.00437047 8.88077 2.20719e-13 2065.53 0.994614 +45 12.4524 2.72626 34.9171 -3.02502 1.15901 -0.772433 0.00976669 8.88834 2.33977e-13 2068.31 0.994562 +46 18.2426 2.74078 38.2543 0.0580179 2.2203 0.379981 0.00246893 8.96799 2.86606e-13 2083.78 0.99431 +47 22.1105 8.19102 38.2516 2.48322 4.23487 0.180709 0.00871834 8.92199 2.52011e-13 2075.28 0.994455 +48 16.3124 8.08163 34.9605 -0.983426 -6.32879 3.70274 0.0169857 8.94869 2.78855e-13 2082.76 0.994306 +49 23.9907 2.67958 1.70007 -1.34107 -3.64368 3.10271 0.0132419 8.93636 2.54741e-13 2079.3 0.994448 +50 29.7413 2.73042 4.99471 -2.35032 1.24432 0.503474 -0.00294579 8.92328 2.61173e-13 2073.09 0.994411 +51 33.6395 8.1043 4.93559 3.44903 -4.2256 -5.48631 -0.00397351 8.90607 2.4029e-13 2069.19 0.994469 +52 27.8211 8.16654 1.66836 -2.33389 1.77639 0.519146 0.00382192 8.89297 2.35375e-13 2068.04 0.994527 +53 23.9855 2.75395 8.31518 -1.74708 3.79276 -0.112178 0.00497536 8.87461 2.16816e-13 2064.33 0.99465 +54 29.7464 2.7021 11.5974 -1.77478 -1.282 -4.26569 -0.0122615 8.89062 2.24232e-13 2064.08 0.994629 +55 33.6238 8.19686 11.6226 1.83118 5.14862 -1.67933 0.0177577 8.87761 2.19631e-13 2067.71 0.994596 +56 27.8383 8.19862 8.3644 -0.745492 5.24489 5.23546 0.00301679 8.87372 2.295e-13 2063.77 0.994538 +57 23.9949 2.77104 14.9981 -0.648188 5.31097 2.83377 0.0167395 8.94814 2.61383e-13 2082.56 0.994384 +58 29.785 2.71434 18.2674 1.86997 0.0281091 -2.46948 -0.00134226 8.88477 2.38012e-13 2065.19 0.994547 +59 33.6437 8.15375 18.3022 3.92801 0.704996 0.780084 0.000955739 8.89401 2.34946e-13 2067.65 0.994533 +60 27.793 8.17864 14.9992 -5.06592 3.32869 2.72279 0.00169578 8.94818 2.66829e-13 2079.38 0.994389 +61 24.0331 2.67872 21.593 3.32279 -3.56197 -2.39161 -0.000706678 8.90526 2.39436e-13 2069.68 0.994543 +62 29.7818 2.71317 24.9547 1.59152 -0.203417 1.12776 -0.00941984 8.89634 2.32614e-13 2065.92 0.994584 +63 33.5658 8.15626 24.949 -3.86246 0.700732 0.233125 -0.000530542 8.93799 2.49634e-13 2076.73 0.994417 +64 27.8857 8.16752 21.6114 4.19734 1.50229 -0.657657 0.0189116 8.96173 2.77672e-13 2085.94 0.994328 +65 24.0157 2.72514 28.1912 0.729659 0.855594 -8.02872 -0.00191092 8.94742 2.62131e-13 2078.46 0.994349 +66 29.743 2.72291 31.5903 -2.42019 0.994604 -0.30267 0.0106403 8.89765 2.27108e-13 2070.47 0.994553 +67 33.6115 8.14391 31.557 0.766275 -0.30765 -4.11905 -0.00280512 8.84832 1.94103e-13 2057.06 0.994731 +68 27.8022 8.19839 28.3151 -4.42157 5.33687 4.56619 0.0126512 8.85997 2.19879e-13 2062.87 0.994593 +69 23.9885 2.74134 34.9096 -1.56984 2.80366 -1.4631 0.00167117 8.90953 2.38764e-13 2071.1 0.994526 +70 29.7463 2.70317 38.2965 -1.80047 -1.36714 4.46189 -0.00430797 8.93177 2.3422e-13 2074.56 0.994512 +71 33.6066 8.10333 38.2474 0.402904 -4.55381 -0.261654 -0.00851823 8.88009 1.99491e-13 2062.61 0.994698 +72 27.8428 8.12693 34.9516 0.140323 -2.13912 2.47981 -0.0124156 8.91121 2.14614e-13 2068.44 0.994603 +73 35.5202 2.70644 1.6921 -0.543048 -0.75368 2.78795 0.00805289 8.87983 2.32286e-13 2066.13 0.994562 +74 41.2957 2.68457 4.94118 0.777686 -2.69494 -5.15511 -0.00374739 8.89188 2.34957e-13 2066.2 0.994522 +75 45.1529 8.15282 4.96886 2.54259 0.776863 -1.98922 -0.000956123 8.86075 2.01973e-13 2060.1 0.994715 +76 39.3783 8.1109 1.6811 1.20413 -3.88053 1.85127 -0.0079996 8.87889 2.14589e-13 2062.5 0.994613 +77 35.5116 2.72913 8.32558 -1.36564 1.57762 0.848393 0.0149618 8.90187 2.46064e-13 2072.32 0.994465 +78 41.2774 2.70826 11.6258 -0.676894 -0.478387 -1.55526 0.010924 8.90659 2.24593e-13 2072.43 0.994555 +79 45.1309 8.17333 11.6586 0.630867 2.68884 1.7254 -0.00236157 8.9064 2.39748e-13 2069.61 0.994455 +80 39.3769 8.11062 8.28649 1.15956 -3.60324 -2.72819 -0.000131638 8.91288 2.28206e-13 2071.43 0.994534 +81 35.5477 2.71426 14.9834 2.13295 -0.047044 1.78319 0.00630314 8.86834 2.12163e-13 2063.29 0.994636 +82 41.3379 2.70227 18.324 5.15922 -1.21787 3.12375 -0.0206985 8.91028 2.15159e-13 2066.48 0.994586 +83 45.1282 8.14843 18.3473 0.243886 0.265418 5.36061 -0.00326851 8.90909 2.20926e-13 2069.94 0.994569 +84 39.3389 8.16407 14.9686 -3.08536 1.49236 0.425912 0.0107285 8.83716 1.9376e-13 2057.55 0.99477 +85 35.54 2.68823 21.6041 1.38296 -2.64208 -1.56489 -0.00152336 8.91001 2.22811e-13 2070.51 0.994577 +86 41.2796 2.71168 24.9245 -0.801656 -0.326191 -2.39649 0.0125794 8.87996 2.20138e-13 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b/unittest/force-styles/tests/fix-timestep-dt_reset.yaml new file mode 100644 index 0000000000..79c361d838 --- /dev/null +++ b/unittest/force-styles/tests/fix-timestep-dt_reset.yaml @@ -0,0 +1,78 @@ +--- +lammps_version: 17 Apr 2024 +tags: generated +date_generated: Fri Jun 7 18:46:06 2024 +epsilon: 2e-14 +skip_tests: +prerequisites: ! | + atom full + fix nve + fix dt/reset +pre_commands: ! "" +post_commands: ! | + fix move all nve + fix test solute dt/reset 1 0.01 2.0 0.2 units box +input_file: in.fourmol +natoms: 29 +global_scalar: 0 +run_pos: ! |2 + 1 -1.6003377766874999e-01 2.6762166232400166e+00 -1.4936198894132252e-01 + 2 4.0388792147192171e-01 3.0016792134808377e+00 -9.6012471812088940e-01 + 3 -9.5861672145544596e-01 1.4006448501969666e+00 -4.7523013824515242e-01 + 4 -1.8684076444250182e+00 1.3936066630535586e+00 -1.2096281822842589e+00 + 5 -1.3828352364535943e+00 5.5713190303446003e-01 3.2483346806400420e-01 + 6 3.8902193600951918e-01 2.8983391365961980e-01 -1.2786453119030559e+00 + 7 2.1308644089739190e-01 2.3893096479650891e-02 -2.8533562607981837e+00 + 8 1.1713907702336703e+00 -5.4824157200182999e-01 -3.5474301311591194e-01 + 9 1.4312255630566806e+00 -1.6825397280194601e-01 6.4897482312543942e-01 + 10 2.0999934296344280e+00 -1.4756822191818522e+00 -1.0961458964943600e+00 + 11 1.6136515423746935e+00 -2.2315871773670337e+00 -2.0153939978381046e+00 + 12 3.1446841055370309e+00 -5.2272908553583397e-01 -1.7328866905133364e+00 + 13 4.1983416261080651e+00 -7.5607034884796409e-01 -1.7022915947067430e+00 + 14 2.8031225444646126e+00 -4.1202381193019999e-01 -2.7725148117041858e+00 + 15 2.9478916913695685e+00 3.8931768726108196e-01 -1.1115662176051737e+00 + 16 2.8611528618670774e+00 -2.5789125176712790e+00 4.7601902400593712e-02 + 17 2.1966535354601335e+00 -2.0665043477608225e+00 1.2694120809585372e+00 + 18 2.1456060097881458e+00 3.0156410956262585e+00 -3.5095343446182317e+00 + 19 1.5415465073885906e+00 2.5991408873906559e+00 -4.2197918963157743e+00 + 20 2.7551206841726783e+00 3.6877096517525496e+00 -3.9154044800645496e+00 + 21 4.8888466281714225e+00 -4.0748616166802885e+00 -3.6204075030876233e+00 + 22 4.2989113951906681e+00 -4.2581560593222179e+00 -4.4226487298778574e+00 + 23 5.7672620091673199e+00 -3.6325212954177744e+00 -3.8381241779350375e+00 + 24 2.0794116799818672e+00 3.1447549079665342e+00 3.1592671339560181e+00 + 25 1.3135305735388532e+00 3.2147973849990912e+00 2.5028772476938528e+00 + 26 2.5784068440212495e+00 4.0109335714010959e+00 3.2698987554168677e+00 + 27 -1.9643319042504959e+00 -4.3513867149440522e+00 2.1032665853736487e+00 + 28 -2.7697926224727714e+00 -4.0353231124695634e+00 1.6012344500261053e+00 + 29 -1.3304215913804309e+00 -3.5947577122836272e+00 2.3207576163452592e+00 +run_vel: ! |2 + 1 9.4467607701325057e-04 7.7498517383180546e-03 -1.1463168306402034e-03 + 2 -3.6408443579654570e-03 -8.8729645876490047e-03 -1.9436730433926273e-03 + 3 2.9527925776225280e-04 -9.7331665483232355e-03 -4.6949207742023108e-03 + 4 -2.0137323550860974e-02 2.6916233736039682e-02 5.5374889224356558e-03 + 5 -2.3872729839179246e-02 2.3093506039346939e-03 1.0994041785352272e-03 + 6 2.5112565902221953e-02 -9.5644430381732828e-03 3.7377545050952976e-02 + 7 -1.0935887200811865e-02 4.2130835305546144e-03 -2.2616223758506512e-02 + 8 1.6078467024131574e-03 -3.4880921458789642e-03 -2.5355937861864832e-03 + 9 -1.3421391505994550e-02 -1.8683134183574791e-02 -4.9354362981590502e-02 + 10 -3.0173424265089673e-02 1.5750439009769041e-02 2.4212334372945538e-02 + 11 -2.5974263774704641e-03 -3.8234806433940661e-03 1.0807688939112037e-02 + 12 1.1406750180081360e-02 -2.3888907360507042e-03 -7.2487288350712113e-03 + 13 2.6837245190005181e-02 5.1957296636854552e-03 -8.2760420884687644e-03 + 14 2.2719133315635204e-02 1.3446403447077867e-02 -1.5075656209032836e-02 + 15 -1.4075522077899010e-03 -1.4554021425688781e-02 -3.8832588024861501e-04 + 16 2.4336823877344520e-02 -1.5072087665571943e-02 -2.3373566918322878e-02 + 17 -8.9177949386646492e-03 7.4770727536728789e-03 1.9907013293638563e-02 + 18 -2.7512907490955430e-04 -1.4892644625063016e-03 3.3434107934133353e-03 + 19 2.5131827532331331e-03 9.9071804085361197e-04 -2.7749698045305168e-03 + 20 2.0025567321628262e-04 2.6526415272830868e-03 -5.7767565890661909e-03 + 21 -1.6284330333014596e-03 -3.8024523895467547e-04 1.5561133945601834e-03 + 22 1.6245485758098492e-03 -3.2565973695207478e-04 1.8436298252320705e-03 + 23 -2.0272508324932184e-03 -4.8894494636957785e-03 -2.3588546792953401e-03 + 24 3.4368252516488098e-04 -6.8754015765766746e-04 1.7317102517366866e-05 + 25 5.8786369551553060e-03 -1.2888584291820609e-03 2.7769918681455497e-03 + 26 -3.8055663276423098e-03 -1.6026997923491385e-03 1.2286633546052803e-03 + 27 1.3448645973759452e-04 1.1151161839475089e-04 -2.9070269890467057e-04 + 28 -1.0918345678322555e-03 1.8377914084022882e-04 1.4709914402656953e-03 + 29 -3.2267739392277161e-03 -1.9359301872634484e-04 2.4119543291687964e-03 +... diff --git a/unittest/force-styles/tests/fix-timestep-freeze.yaml b/unittest/force-styles/tests/fix-timestep-freeze.yaml new file mode 100644 index 0000000000..33bdaa6b31 --- /dev/null +++ b/unittest/force-styles/tests/fix-timestep-freeze.yaml @@ -0,0 +1,77 @@ +--- +lammps_version: 17 Feb 2022 +date_generated: Fri Mar 18 22:18:00 2022 +epsilon: 2e-11 +skip_tests: +prerequisites: ! | + atom sphere + fix freeze +pre_commands: ! "" +post_commands: ! | + fix move all nve + fix test solute freeze +input_file: in.brownian +natoms: 29 +global_vector: ! |- + 3 0.031196595768690827 0.027176378299486714 -0.018248127489101762 +run_pos: ! |2 + 1 -2.7837948059450057e-01 2.4915057595127261e+00 -1.7244621851040967e-01 + 2 3.0739674554684748e-01 2.9612812082059410e+00 -8.4971536723424157e-01 + 3 -6.9690113701142686e-01 1.2299989573015675e+00 -6.2300341128596803e-01 + 4 -1.5790179883709534e+00 1.4836808443213463e+00 -1.2569328009386738e+00 + 5 -8.9737778320591355e-01 9.2644076771112371e-01 4.0243624362683811e-01 + 6 2.9350779927946186e-01 2.9015340694208497e-01 -1.2827109535977994e+00 + 7 3.3997795272945847e-01 -2.6300572624749590e-02 -2.4648504448435284e+00 + 8 1.1648999228107455e+00 -4.8865966236488045e-01 -6.7628957056698502e-01 + 9 1.3802410900047160e+00 -2.5301023044453536e-01 2.7102084644075047e-01 + 10 2.0194285352292209e+00 -1.4622480415421317e+00 -9.6779503027756864e-01 + 11 1.7922384975531884e+00 -1.9922212161152444e+00 -1.8898770637388704e+00 + 12 3.0051949545921595e+00 -4.9025758702939209e-01 -1.6214531165572654e+00 + 13 4.0528782906288381e+00 -8.9202906696376694e-01 -1.6399903380297762e+00 + 14 2.6030385373167326e+00 -4.1792037250958114e-01 -2.6632871675610303e+00 + 15 2.9669711835025847e+00 5.5426020373538232e-01 -1.2373366130951635e+00 + 16 2.6515619929959935e+00 -2.4164580153507993e+00 3.5904434895191586e-02 + 17 2.2323103228818271e+00 -2.0866200178232570e+00 1.1508699713803967e+00 + 18 2.1369701651509190e+00 3.0158507318424936e+00 -3.5179348274555937e+00 + 19 1.5355837133081183e+00 2.6255292347922397e+00 -4.2353987772399497e+00 + 20 2.7727573004039123e+00 3.6923910447382959e+00 -3.9330842457623234e+00 + 21 4.9040128090518982e+00 -4.0752348190254066e+00 -3.6210314733741300e+00 + 22 4.3582355554811203e+00 -4.2126119427992510e+00 -4.4612844197913537e+00 + 23 5.7439382850543934e+00 -3.5821957939727862e+00 -3.8766361297296963e+00 + 24 2.0689243587550665e+00 3.1513346917712659e+00 3.1550389764758857e+00 + 25 1.3045351337111810e+00 3.2665125710954817e+00 2.5111855269473398e+00 + 26 2.5809237403311265e+00 4.0117602606155351e+00 3.2212060529773248e+00 + 27 -1.9611343135760269e+00 -4.3563411936812422e+00 2.1098293111769051e+00 + 28 -2.7473562684448014e+00 -4.0200819932539504e+00 1.5830052163387485e+00 + 29 -1.3126000190074181e+00 -3.5962518039956493e+00 2.2746342468316909e+00 +run_vel: ! 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| + atom full + fix nve + fix langevin +pre_commands: ! "" +post_commands: ! | + fix move all nve + fix test solute langevin 1.0 1.1 100.0 12345 +input_file: in.fourmol +natoms: 29 +global_scalar: 0 +run_pos: ! |2 + 1 -2.7055090313586694e-01 2.4910966590147563e+00 -1.6705294560963727e-01 + 2 3.0987079845412696e-01 2.9610839877805746e+00 -8.5459524325379732e-01 + 3 -7.0386996646823097e-01 1.2305855748566847e+00 -6.2773437192538017e-01 + 4 -1.5818593211402618e+00 1.4838423312330078e+00 -1.2538438852110476e+00 + 5 -9.0689661365423446e-01 9.2663447672189947e-01 3.9957898638888245e-01 + 6 2.4854012545460827e-01 2.8271374005055028e-01 -1.2317017799278256e+00 + 7 3.4147739548587563e-01 -2.2556078859787890e-02 -2.5288632292033428e+00 + 8 1.1742427515980891e+00 -4.8866124257490434e-01 -6.3798491385998712e-01 + 9 1.3801252262364310e+00 -2.5253267058355489e-01 2.8355956271130822e-01 + 10 2.0508183581623944e+00 -1.4601189411076587e+00 -9.8314965328670689e-01 + 11 1.7878407390541606e+00 -1.9921666470548631e+00 -1.8891007055273996e+00 + 12 3.0061622062747184e+00 -4.9015488428157677e-01 -1.6231171725731901e+00 + 13 4.0515168414104252e+00 -8.9210824412751411e-01 -1.6398528105876284e+00 + 14 2.6065725097550789e+00 -4.1788302509622638e-01 -2.6632647823763125e+00 + 15 2.9697195566757086e+00 5.5433633101121271e-01 -1.2341714450953176e+00 + 16 2.6745714485471903e+00 -2.4123166330226682e+00 -2.3162241021634934e-02 + 17 2.2153906776153747e+00 -2.0898230225230767e+00 1.1960681630772538e+00 + 18 2.1369701704125093e+00 3.0158507413625451e+00 -3.5179348337241887e+00 + 19 1.5355837136083810e+00 2.6255292355369164e+00 -4.2353987779880198e+00 + 20 2.7727573005679180e+00 3.6923910449611483e+00 -3.9330842459137045e+00 + 21 4.9040128073304654e+00 -4.0752348173078365e+00 -3.6210314710024090e+00 + 22 4.3582355554443142e+00 -4.2126119427292243e+00 -4.4612844196322596e+00 + 23 5.7439382849314944e+00 -3.5821957939280122e+00 -3.8766361295943339e+00 + 24 2.0689243582474348e+00 3.1513346907267272e+00 3.1550389754914847e+00 + 25 1.3045351331590089e+00 3.2665125705889064e+00 2.5111855257625630e+00 + 26 2.5809237402718868e+00 4.0117602605486491e+00 3.2212060529099542e+00 + 27 -1.9611343130365799e+00 -4.3563411931354077e+00 2.1098293115504485e+00 + 28 -2.7473562684511776e+00 -4.0200819932377945e+00 1.5830052163432786e+00 + 29 -1.3126000191353682e+00 -3.5962518039479119e+00 2.2746342468732652e+00 +run_vel: ! 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| - atom full - atom dipole - atom sphere - fix nve/sphere - pair lj/cut/dipole/cut + #atom full + #atom dipole + #atom sphere + #fix nve/sphere + #pair lj/cut/dipole/cut pre_commands: ! "" post_commands: ! | - pair_style lj/cut/dipole/cut 8.0 + pair_style lj/cut/dipole/cut 2.5 5.0 pair_coeff * * 0.0 3.0 fix test solute nve/sphere input_file: in.dipole diff --git a/unittest/force-styles/tests/fix-timestep-shardlow copy.yaml b/unittest/force-styles/tests/fix-timestep-shardlow copy.yaml new file mode 100644 index 0000000000..0a9016b124 --- /dev/null +++ b/unittest/force-styles/tests/fix-timestep-shardlow copy.yaml @@ -0,0 +1,91 @@ +--- +lammps_version: 17 Feb 2022 +date_generated: Fri Mar 18 22:17:59 2022 +epsilon: 2e-14 +skip_tests: +prerequisites: ! | + atom dpd + fix nve +pre_commands: ! "" +post_commands: ! | + fix 4 all rx kinetics.dpdrx none dense lammps_rk4 1 + set atom * d_rdx 1.00 + set atom * d_h2 0.0 + set atom * d_no2 0.0 + set atom * d_n2 0.0 + set atom * d_hcn 0.0 + set atom * d_no 0.0 + set atom * d_h2o 0.0 + set atom * d_co 0.0 + set atom * d_co2 0.0 + set atom * dpd/theta 2065.00 + timestep 0.001 + pair_style hybrid/overlay dpd/fdt/energy 16.00 234324 exp6/rx 16.00 + pair_coeff * * dpd/fdt/energy 0.0 0.05 10.0 16.00 + pair_coeff * * exp6/rx params.exp6 1fluid 1fluid exponent 1.0 1.0 16.00 + fix 1 all shardlow + fix 2 all nve + fix 3 all eos/table/rx linear table.eos 4001 KEYWORD thermo.dpdrx +input_file: in.dpdrx-shardlow +natoms: 29 +run_pos: ! |2 + 1 -2.7045559764772636e-01 2.4912159908661540e+00 -1.6695851750890134e-01 + 2 3.1004029572800829e-01 2.9612354631162883e+00 -8.5466363035055182e-01 + 3 -7.0398551409567367e-01 1.2305509955796761e+00 -6.2777526927691529e-01 + 4 -1.5818159336524433e+00 1.4837407818931854e+00 -1.2538710836034257e+00 + 5 -9.0719763673143938e-01 9.2652103885754256e-01 3.9954210488744507e-01 + 6 2.4831720509137747e-01 2.8313021474851946e-01 -1.2314233328432578e+00 + 7 3.4143527679197477e-01 -2.2646550369995716e-02 -2.5292291416062129e+00 + 8 1.1743552228749641e+00 -4.8863228576130058e-01 -6.3783432890943681e-01 + 9 1.3800524229486879e+00 -2.5274721030864977e-01 2.8353985887494298e-01 + 10 2.0510765219972789e+00 -1.4604063739897442e+00 -9.8323745066910395e-01 + 11 1.7878031944038735e+00 -1.9921863272595286e+00 -1.8890602447323932e+00 + 12 3.0063007040474412e+00 -4.9013350497870395e-01 -1.6231898104999232e+00 + 13 4.0515402959329752e+00 -8.9202011603544384e-01 -1.6400005529743578e+00 + 14 2.6066963345551839e+00 -4.1789253964855821e-01 -2.6634003608660097e+00 + 15 2.9695287185765005e+00 5.5422613164855661e-01 -1.2342022021736101e+00 + 16 2.6747029694779090e+00 -2.4124119054031508e+00 -2.3435746001955464e-02 + 17 2.2153577785226939e+00 -2.0897985186816044e+00 1.1963150794967707e+00 + 18 2.1384791188033843e+00 3.0177261773770208e+00 -3.5160827596876225e+00 + 19 1.5349125211132961e+00 2.6315969880333707e+00 -4.2472859440220647e+00 + 20 2.7641167828863153e+00 3.6833419064000221e+00 -3.9380850623312638e+00 + 21 4.9064454390208301e+00 -4.0751205255383196e+00 -3.6215576073601046e+00 + 22 4.3687453488627543e+00 -4.2054270536772504e+00 -4.4651491269372565e+00 + 23 5.7374928154769504e+00 -3.5763355905184966e+00 -3.8820297194230728e+00 + 24 2.0684115301174013e+00 3.1518221747664397e+00 3.1554242678474576e+00 + 25 1.2998381073113014e+00 3.2755513587518097e+00 2.5092990173114837e+00 + 26 2.5807438597688113e+00 4.0120175892854135e+00 3.2133398379059099e+00 + 27 -1.9613581876744359e+00 -4.3556300596085160e+00 2.1101467673534788e+00 + 28 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00 + 29 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00 +run_vel: ! |2 + 1 8.1705745750215355e-03 1.6516406624177568e-02 4.7902269490513816e-03 + 2 5.4501493264497653e-03 5.1791699524041859e-03 -1.4372931188098724e-03 + 3 -8.2298293869533471e-03 -1.2926551603583568e-02 -4.0984178763235103e-03 + 4 -3.7699042632974764e-03 -6.5722892095586034e-03 -1.1184640307556133e-03 + 5 -1.1021961013432616e-02 -9.8906780949598733e-03 -2.8410737767347836e-03 + 6 -3.9676663388061570e-02 4.6817061143308802e-02 3.7148492456495326e-02 + 7 9.1034010711748495e-04 -1.0128523385947431e-02 -5.1568251957150528e-02 + 8 7.9064711492041403e-03 -3.3507255912560130e-03 3.4557098774889522e-02 + 9 1.5644176103896980e-03 3.7365546026078196e-03 1.5047408831488810e-02 + 10 2.9201446724707314e-02 -2.9249578666046938e-02 -1.5018077196173917e-02 + 11 -4.7835962161678980e-03 -3.7481384556453390e-03 -2.3464103658842415e-03 + 12 2.2696453478564947e-03 -3.4774151000032500e-04 -3.0640766808544074e-03 + 13 2.7531740679274967e-03 5.8171062119749019e-03 -7.9467451203004726e-04 + 14 3.5246182394862522e-03 -5.7939995493321130e-03 -3.9478430939281980e-03 + 15 -1.8547943547235332e-03 -5.8554729996935298e-03 6.2938485237843487e-03 + 16 1.8681499891767241e-02 -1.3262466107722061e-02 -4.5638651214503466e-02 + 17 -1.2896270000483427e-02 9.7527665388161214e-03 3.7296535433762990e-02 + 18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04 + 19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03 + 20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03 + 21 -9.5568188553430398e-04 1.6594630943762931e-04 -1.8199788009966615e-04 + 22 -3.3137518957653462e-03 -2.8683968287936054e-03 3.6384389958326871e-03 + 23 2.4209481134686401e-04 -4.5457709985051130e-03 2.7663581642115042e-03 + 24 2.5447450568861086e-04 4.8412447786110117e-04 -4.8021914527341357e-04 + 25 4.3722771097312743e-03 -4.5184411669545515e-03 2.5200952006556795e-03 + 26 -1.9250110555001179e-03 -3.0342169883610837e-03 3.5062814567984532e-03 + 27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04 + 28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03 + 29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03 +... diff --git a/unittest/force-styles/tests/fix-timestep-shardlow.yaml b/unittest/force-styles/tests/fix-timestep-shardlow.yaml new file mode 100644 index 0000000000..02dc9b35c7 --- /dev/null +++ b/unittest/force-styles/tests/fix-timestep-shardlow.yaml @@ -0,0 +1,1753 @@ +--- +lammps_version: 17 Apr 2024 +tags: generated +date_generated: Sat Jun 8 15:15:48 2024 +epsilon: 2e-14 +skip_tests: +prerequisites: ! | + atom dpd + fix nve +pre_commands: ! "" +post_commands: ! "fix 4 all rx kinetics.dpdrx none dense lammps_rk4 1\nset atom + * d_rdx 1.00\nset atom * d_h2 0.0\nset atom * d_no2 0.0\nset + \ atom * d_n2 0.0\nset atom * d_hcn 0.0\nset atom + * d_no 0.0\nset atom * d_h2o 0.0\nset atom * d_co 0.0\nset + \ atom * d_co2 0.0\nvelocity\tall create 2065.0 875661 dist gaussian\nset + \ atom * dpd/theta 2065.00\ntimestep 0.001\npair_style hybrid/overlay + dpd/fdt/energy 16.00 234324 exp6/rx 16.00\npair_coeff * * dpd/fdt/energy 0.0 0.05 + 10.0 16.00\npair_coeff * * exp6/rx params.exp6 1fluid 1fluid exponent 1.0 1.0 16.00\nfix + test all shardlow\nfix 2 all nve\nfix 3 all eos/table/rx + linear table.eos 4001 KEYWORD thermo.dpdrx\n" +input_file: in.dpdrx-shardlow +natoms: 864 +run_pos: ! |2 + 1 9.6186342850084350e-01 2.7433230356615304e+00 1.6510152944268903e+00 + 2 6.7168975308928811e+00 2.7089462899927375e+00 4.9679595103826033e+00 + 3 1.0539587258012030e+01 8.1397749458645343e+00 5.0016584060185192e+00 + 4 4.8219127665996941e+00 8.1450149633516986e+00 1.6760232662958758e+00 + 5 9.8105476389242607e-01 2.7017160584643847e+00 8.3115927520249819e+00 + 6 6.7080935093015945e+00 2.6855847178334500e+00 1.1627091610192691e+01 + 7 1.0541361932738729e+01 8.1458261215469729e+00 1.1644989740714538e+01 + 8 4.8092800161611153e+00 8.1612692827115811e+00 8.3254472597691862e+00 + 9 9.1773767447484689e-01 2.7252053901328606e+00 1.4938241150534942e+01 + 10 6.7094608235603177e+00 2.7169801735759238e+00 1.8312006288392219e+01 + 11 1.0499134406213400e+01 8.1267151115721745e+00 1.8276731258529406e+01 + 12 4.8027281695620143e+00 8.1306546716035104e+00 1.4980259536026002e+01 + 13 9.7656149288030492e-01 2.7075328439918871e+00 2.1634925956765660e+01 + 14 6.6821389431814140e+00 2.7093245128867003e+00 2.4943067062963024e+01 + 15 1.0581989120672420e+01 8.1708066229014431e+00 2.4914098575735224e+01 + 16 4.7842004135011305e+00 8.1408353924241652e+00 2.1606883086924199e+01 + 17 9.3298860186431887e-01 2.7392339941048922e+00 2.8249284147072537e+01 + 18 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0.0833333333333 0.25 0.25 orient z 1 0 0 orient x 0 1 0 orient y 0 0 1 +region box block 0 6.0 0 6.0 0.0 6.0 units lattice +create_box 2 box +region atoms block 0 6.0 0 6.0 0.0 6.0 units lattice +create_atoms 1 region atoms + +comm_modify mode single vel yes +mass * 222.12 + +#Set concentrations +#set atom * d_rdx 1.00 +#set atom * d_h2 0.0 +#set atom * d_no2 0.0 +#set atom * d_n2 0.0 +#set atom * d_hcn 0.0 +#set atom * d_no 0.0 +#set atom * d_h2o 0.0 +#set atom * d_co 0.0 +#set atom * d_co2 0.0 + +#Set the kinetic temperature of the particles +#velocity all create 2065.0 875661 dist gaussian + +#Set the internal temperature of the particles +#set atom * dpd/theta 2065.00 + +#timestep 0.001 + +#pair_style hybrid/overlay dpd/fdt/energy 16.00 234324 exp6/rx 16.00 +#pair_coeff * * dpd/fdt/energy 0.0 0.05 10.0 16.00 +#pair_coeff * * exp6/rx params.exp6 1fluid 1fluid exponent 1.0 1.0 16.00 + +#fix 1 all shardlow +#fix 2 all nve +#fix 3 all eos/table/rx linear table.eos 4001 KEYWORD thermo.dpdrx + +#compute dpdU all dpd +#compute dpdUatom all dpd/atom +#compute crdx all property/atom d_rdx + +#variable totEnergy equal pe+c_dpdU[1]+c_dpdU[2]+c_dpdU[3] + +#thermo 1 +#thermo_style custom step temp press vol pe ke c_dpdU[1] c_dpdU[2] c_dpdU[3] v_totEnergy c_dpdU[4] +#thermo_modify format float %15.8f flush yes + +#dump 2 all custom 1 dump.dpdrx id x y z vx vy vz c_dpdUatom[1] c_dpdUatom[2] c_dpdUatom[3] c_dpdUatom[4] c_crdx +#dump_modify 2 sort id + +#run 10 diff --git a/unittest/force-styles/tests/kinetics.dpdrx b/unittest/force-styles/tests/kinetics.dpdrx new file mode 100644 index 0000000000..ebc76294be --- /dev/null +++ b/unittest/force-styles/tests/kinetics.dpdrx @@ -0,0 +1,12 @@ +# reaction equations and parameters +# multiple entries can be added to this file +# these entries are in LAMMPS "metal" units: +# Arr = 1/picosec or Angstroms^3/mol/picosec; Ern = eV + +# format of a single entry (one or more lines): +# rxn equation, Arn, Ern + +1.0 rdx = 3.0 hcn + 1.5 no2 + 1.5 no + 1.5 h2o 2.51000000000000E+04 0.0 1.912325921964536 +1.0 hcn + 1.0 no2 = 1.0 no + 0.5 n2 + 0.5 h2 + 1.0 co 2.49081028001241E+01 0.0 1.344265387322009 +1.0 hcn + 1.0 no = 1.0 co + 1.0 n2 + 0.5 h2 4.98162056E+00 0.0 1.517718985686140 +1.0 no + 1.0 co = 0.5 n2 + 1.0 co2 1.66054018667494E+06 0.0 6.938245245 diff --git a/unittest/force-styles/tests/params.exp6 b/unittest/force-styles/tests/params.exp6 new file mode 100644 index 0000000000..04864bb9db --- /dev/null +++ b/unittest/force-styles/tests/params.exp6 @@ -0,0 +1,16 @@ +# rx parameters for various molecules +# multiple entries can be added to this file, LAMMPS reads the ones it needs +# these entries are in LAMMPS "metal" units: +# alpha = unitless; epsilon = eV; rho = Angstroms; + +# format of a single entry (one or more lines): +# species, exp6, alpha, epsilon, rm + +hcn exp6 13.57 0.030862657941745 5.3725 +no2 exp6 13.57 0.029126283357001 4.2744 +no exp6 13.10 0.013090454747817 3.7142 +h2o exp6 11.01 0.022473771300313 3.5348 +co exp6 13.24 0.0086353397713660428 4.1759 +co2 exp6 14.09 0.019672305322873507 4.1757 +h2 exp6 11.23 0.002618780329051 3.4925 +n2 exp6 12.97 0.008635339808299 4.1778 diff --git a/unittest/force-styles/tests/table.eos b/unittest/force-styles/tests/table.eos new file mode 100644 index 0000000000..d4a4085261 --- /dev/null +++ b/unittest/force-styles/tests/table.eos @@ -0,0 +1,4006 @@ +# EOS TABLE FROM MARTIN + +KEYWORD +N 4001 rdx h2 no2 n2 hcn no h2o co co2 + +1 0.00 -4.69225982859849288786e-01 -8.95260588880977536963e-02 -1.18526952517906569717e-01 -9.15809242071203427615e-02 -1.12576258266148046538e-01 -9.41081115411522145520e-02 -1.01883310117228328973e-01 -9.24290185576487621777e-02 -1.23100093449991648820e-01 +2 5.00 -4.61827796466670492670e-01 -8.80246995238731788636e-02 -1.16539245784660905336e-01 -9.00451045825909901499e-02 -1.10688345163954912631e-01 -9.25299107774215923161e-02 -1.00174718634446741072e-01 -9.08789763211378803787e-02 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1.26003492531110428132e+01 7.43810055039596029758e+00 1.20069564330494618076e+01 1.03474123391569214903e+01 1.49895830700333387853e+01 +3988 19935.00 1.00697096939999099163e+02 7.01743833014637186096e+00 1.60693878322342200704e+01 8.91276169014653696365e+00 1.26036295624587371123e+01 7.43970357017377370568e+00 1.20098704525692081546e+01 1.03502037172714622670e+01 1.49934619320342950033e+01 +3989 19940.00 1.00723379532972870720e+02 7.01877032955769042388e+00 1.60743832243548077088e+01 8.91517609776042085912e+00 1.26069098715991501081e+01 7.44130620637620143754e+00 1.20127837685737635098e+01 1.03529944561489699595e+01 1.49973407563099243589e+01 +3990 19945.00 1.00749662125946628066e+02 7.02010185734021874282e+00 1.60793795807513753005e+01 8.91759050536393971242e+00 1.26101901809468444071e+01 7.44290845656767885430e+00 1.20156963715281559502e+01 1.03557845583286418645e+01 1.50012195485604777900e+01 +3991 19950.00 1.00775944718920385412e+02 7.02143290920321838655e+00 1.60843769086787951039e+01 8.92000491294673203413e+00 1.26134704900872556266e+01 7.44451031827118470119e+00 1.20186082515864836040e+01 1.03585740263600545319e+01 1.50050983143825718003e+01 +3992 19955.00 1.00802227311894142758e+02 7.02276348078340095782e+00 1.60893752157028551153e+01 8.92241932055025088744e+00 1.26167507994349481493e+01 7.44611178900969949979e+00 1.20215193992137798773e+01 1.03613628628031371193e+01 1.50089770595801077491e+01 +3993 19960.00 1.00828509904764260341e+02 7.02409356769675508048e+00 1.60943745089747913823e+01 8.92483372848542089173e+00 1.26200311086790009085e+01 7.44771286627511042155e+00 1.20244298046677826619e+01 1.03641510702489139106e+01 1.50128557896460534948e+01 +3994 19965.00 1.00854792497738017687e+02 7.02542316552816981101e+00 1.60993747961640387700e+01 8.92724813578838016781e+00 1.26233114179230518914e+01 7.44931354753857810636e+00 1.20273394578953194411e+01 1.03669386511536796291e+01 1.50167345105915917003e+01 +3995 19970.00 1.00881075090711789244e+02 7.02675226982108380724e+00 1.61043760847327455110e+01 8.92966254340226406327e+00 1.26265917271671082034e+01 7.45091383026089548736e+00 1.20302483491541334359e+01 1.03697256081395501326e+01 1.50206132281169750797e+01 +3996 19975.00 1.00907357683685546590e+02 7.02808087607747733472e+00 1.61093783823503500230e+01 8.93207695100578291658e+00 1.26298720365148025024e+01 7.45251371187176658850e+00 1.20331564682874052608e+01 1.03725119437975514813e+01 1.50244919481297465325e+01 +3997 19980.00 1.00933640276659318147e+02 7.02940897976823819704e+00 1.61143816965826438548e+01 8.93449135859894028044e+00 1.26331523457588534853e+01 7.45411318979053127975e+00 1.20360638052419552935e+01 1.03752976607187079594e+01 1.50283706766410780631e+01 +3998 19985.00 1.00959922869633089704e+02 7.03073657632279669372e+00 1.61193860352027051874e+01 8.93690576625427901547e+00 1.26364326533446504897e+01 7.45571226139507015063e+00 1.20389703497573243851e+01 1.03780827613904058637e+01 1.50322494195585072418e+01 +3999 19990.00 1.00986205462606832839e+02 7.03206366116021985846e+00 1.61243914059836086494e+01 8.93932017382670451866e+00 1.26397129648688064663e+01 7.45731092407363060914e+00 1.20418760916766931501e+01 1.03808672485073110181e+01 1.50361281828932202842e+01 +4000 19995.00 1.01012488055580590185e+02 7.03339022961666149314e+00 1.61293978168020721853e+01 8.94173458141986188252e+00 1.26429932734910117631e+01 7.45890917516263751708e+00 1.20447810205323211363e+01 1.03836511245568061668e+01 1.50400069727600307345e+01 +4001 20000.00 1.01038770648554361742e+02 7.03471627701791568654e+00 1.61344052755348137396e+01 8.94414898897155907775e+00 1.26462735827350645224e+01 7.46050701199851928891e+00 1.20476851259601023258e+01 1.03864343922335553572e+01 1.50438857951701212556e+01 diff --git a/unittest/force-styles/tests/thermo.dpdrx b/unittest/force-styles/tests/thermo.dpdrx new file mode 100644 index 0000000000..9d616e734f --- /dev/null +++ b/unittest/force-styles/tests/thermo.dpdrx @@ -0,0 +1,17 @@ +# rx heats of formation for various molecules +# multiple entries can be added to this file, LAMMPS reads the ones it needs +# the entries are in LAMMPS "metal" units (eV) +# Be sure the units are consistent with your input file + +# format of a single entry (one or more lines): +# species DeltaHformation + +rdx 1.989907438211819 +h2 0.000000000000000 +no2 0.343004076201018 +n2 0.000000000000000 +hcn 1.400635733970104 +no 0.935781955892458 +h2o -2.506184777415379 +co -1.145533746031845 +co2 -4.078501848437456 From af9d97ea07aac086f2486d378ff20067aa756cf5 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Thu, 13 Jun 2024 12:27:56 -0400 Subject: [PATCH 017/314] Revert "added dihedral charmfsw kokkos test" This reverts commit 95af3cdab20dedef9d30e661db8f08b9766f980a. --- unittest/force-styles/test_fix_timestep.cpp | 14 +- unittest/force-styles/tests/dump.dpdrx | 9603 ----------------- .../tests/fix-timestep-dt_reset.yaml | 78 - .../tests/fix-timestep-freeze.yaml | 77 - .../tests/fix-timestep-langevin.yaml | 78 - .../tests/fix-timestep-nve_sphere.yaml | 12 +- .../tests/fix-timestep-shardlow copy.yaml | 91 - .../tests/fix-timestep-shardlow.yaml | 1753 --- .../tests/fix-timestep-viscous.yaml | 76 - unittest/force-styles/tests/in.dpdrx-shardlow | 58 - unittest/force-styles/tests/kinetics.dpdrx | 12 - unittest/force-styles/tests/params.exp6 | 16 - unittest/force-styles/tests/table.eos | 4006 ------- unittest/force-styles/tests/thermo.dpdrx | 17 - 14 files changed, 8 insertions(+), 15883 deletions(-) delete mode 100644 unittest/force-styles/tests/dump.dpdrx delete mode 100644 unittest/force-styles/tests/fix-timestep-dt_reset.yaml delete mode 100644 unittest/force-styles/tests/fix-timestep-freeze.yaml delete mode 100644 unittest/force-styles/tests/fix-timestep-langevin.yaml delete mode 100644 unittest/force-styles/tests/fix-timestep-shardlow copy.yaml delete mode 100644 unittest/force-styles/tests/fix-timestep-shardlow.yaml delete mode 100644 unittest/force-styles/tests/fix-timestep-viscous.yaml delete mode 100644 unittest/force-styles/tests/in.dpdrx-shardlow delete mode 100644 unittest/force-styles/tests/kinetics.dpdrx delete mode 100644 unittest/force-styles/tests/params.exp6 delete mode 100644 unittest/force-styles/tests/table.eos delete mode 100644 unittest/force-styles/tests/thermo.dpdrx diff --git a/unittest/force-styles/test_fix_timestep.cpp b/unittest/force-styles/test_fix_timestep.cpp index ce82cc8b4e..c1fd32817d 100644 --- a/unittest/force-styles/test_fix_timestep.cpp +++ b/unittest/force-styles/test_fix_timestep.cpp @@ -104,13 +104,8 @@ LAMMPS *init_lammps(LAMMPS::argv & args, const TestConfig &cfg, const bool use_r if (use_respa) command("run_style respa 2 1 bond 1 pair 2"); - std::cerr << "============ test_config.input_file = " << test_config.input_file << "\n\n"; - - if (!utils::strmatch(test_config.input_file, "in.dpdrx-shardlow") ) { - - std::cerr << "set up molecular system force field\n\n"; - // set up molecular system force field + command("pair_style lj/cut 8.0"); command("pair_coeff 1 1 0.02 2.5"); command("pair_coeff 2 2 0.005 1.0"); @@ -131,16 +126,11 @@ LAMMPS *init_lammps(LAMMPS::argv & args, const TestConfig &cfg, const bool use_r command("angle_coeff 4 100.0 108.5"); command("group solute molecule 1:2"); command("group solvent molecule 3:5"); - } for (auto &post_command : cfg.post_commands) command(post_command); - if (utils::strmatch(test_config.input_file, "in.dpdrx-shardlow") ) - command("timestep 0.001"); - else - command("timestep 0.25"); - + command("timestep 0.25"); command("run 0 post no"); command("thermo 2"); command("run 4 post no start 0 stop 8"); diff --git a/unittest/force-styles/tests/dump.dpdrx b/unittest/force-styles/tests/dump.dpdrx deleted file mode 100644 index a4ecaed3e7..0000000000 --- a/unittest/force-styles/tests/dump.dpdrx +++ /dev/null @@ -1,9603 +0,0 @@ -ITEM: TIMESTEP -0 -ITEM: NUMBER OF ATOMS -864 -ITEM: BOX BOUNDS pp pp pp -0.0000000000000000e+00 6.9130545060664147e+01 -0.0000000000000000e+00 6.5176902932690410e+01 -0.0000000000000000e+00 3.9912538800000000e+01 -ITEM: ATOMS id x y z vx vy vz c_dpdUatom[1] c_dpdUatom[2] c_dpdUatom[3] c_dpdUatom[4] c_crdx -1 0.960146 2.7157 1.66302 0.0298971 3.375 -1.27729 0 8.89219 0 2065 1 -2 6.72103 2.7157 4.98907 -0.0916375 -0.89202 -2.71041 0 8.89219 0 2065 1 -3 10.5616 8.14711 4.98907 -2.47702 -0.702544 1.34214 0 8.89219 0 2065 1 -4 4.80073 8.14711 1.66302 2.86217 -0.0962787 1.65153 0 8.89219 0 2065 1 -5 0.960146 2.7157 8.31511 2.23564 -1.66191 -0.712413 0 8.89219 0 2065 1 -6 6.72103 2.7157 11.6412 -1.50246 -4.1326 -1.68088 0 8.89219 0 2065 1 -7 10.5616 8.14711 11.6412 -2.58797 -0.209265 0.652811 0 8.89219 0 2065 1 -8 4.80073 8.14711 8.31511 0.806222 1.66299 1.2147 0 8.89219 0 2065 1 -9 0.960146 2.7157 14.9672 -5.62215 1.03099 -3.68979 0 8.89219 0 2065 1 -10 6.72103 2.7157 18.2932 -1.14612 0.31607 2.59875 0 8.89219 0 2065 1 -11 10.5616 8.14711 18.2932 -7.86518 -2.54936 -2.21934 0 8.89219 0 2065 1 -12 4.80073 8.14711 14.9672 0.33337 -1.48791 1.42581 0 8.89219 0 2065 1 -13 0.960146 2.7157 21.6193 2.31129 -1.00271 2.06243 0 8.89219 0 2065 1 -14 6.72103 2.7157 24.9453 -4.48641 -0.929021 -0.306855 0 8.89219 0 2065 1 -15 10.5616 8.14711 24.9453 2.40329 2.98566 -3.87777 0 8.89219 0 2065 1 -16 4.80073 8.14711 21.6193 -2.1382 -1.31317 -1.57304 0 8.89219 0 2065 1 -17 0.960146 2.7157 28.2714 -3.38386 2.97775 -2.77103 0 8.89219 0 2065 1 -18 6.72103 2.7157 31.5974 2.81345 6.10352 -3.61476 0 8.89219 0 2065 1 -19 10.5616 8.14711 31.5974 -1.82359 -0.560251 1.87919 0 8.89219 0 2065 1 -20 4.80073 8.14711 28.2714 -5.15408 -0.78456 4.62953 0 8.89219 0 2065 1 -21 0.960146 2.7157 34.9235 0.918087 -2.79282 -1.86064 0 8.89219 0 2065 1 -22 6.72103 2.7157 38.2495 0.579344 3.6633 -2.00385 0 8.89219 0 2065 1 -23 10.5616 8.14711 38.2495 2.55762 1.06325 2.73608 0 8.89219 0 2065 1 -24 4.80073 8.14711 34.9235 4.24546 3.4903 0.771048 0 8.89219 0 2065 1 -25 12.4819 2.7157 1.66302 2.51859 -0.555496 0.520097 0 8.89219 0 2065 1 -26 18.2428 2.7157 4.98907 2.53093 1.45041 -2.55284 0 8.89219 0 2065 1 -27 22.0834 8.14711 4.98907 -2.21601 -0.154625 -1.46017 0 8.89219 0 2065 1 -28 16.3225 8.14711 1.66302 -1.86243 -1.37726 -1.72486 0 8.89219 0 2065 1 -29 12.4819 2.7157 8.31511 -1.64809 0.638267 -2.30336 0 8.89219 0 2065 1 -30 18.2428 2.7157 11.6412 1.03061 -1.94698 5.72084 0 8.89219 0 2065 1 -31 22.0834 8.14711 11.6412 -5.84297 0.797468 0.0465523 0 8.89219 0 2065 1 -32 16.3225 8.14711 8.31511 -2.46603 0.968994 -0.170938 0 8.89219 0 2065 1 -33 12.4819 2.7157 14.9672 -1.0194 -2.40773 -5.31612 0 8.89219 0 2065 1 -34 18.2428 2.7157 18.2932 1.22552 1.49081 0.649096 0 8.89219 0 2065 1 -35 22.0834 8.14711 18.2932 5.21685 -2.97306 -0.802746 0 8.89219 0 2065 1 -36 16.3225 8.14711 14.9672 -1.10962 8.10679 -3.01791 0 8.89219 0 2065 1 -37 12.4819 2.7157 21.6193 -1.82723 -1.04845 3.34525 0 8.89219 0 2065 1 -38 18.2428 2.7157 24.9453 -6.98377 1.70446 -4.42705 0 8.89219 0 2065 1 -39 22.0834 8.14711 24.9453 -8.45743 -2.18953 -0.140201 0 8.89219 0 2065 1 -40 16.3225 8.14711 21.6193 2.60822 3.4601 2.69711 0 8.89219 0 2065 1 -41 12.4819 2.7157 28.2714 3.56475 -1.90515 -1.72927 0 8.89219 0 2065 1 -42 18.2428 2.7157 31.5974 -3.90287 -0.0924806 -0.671953 0 8.89219 0 2065 1 -43 22.0834 8.14711 31.5974 -1.37069 -1.9375 -1.28951 0 8.89219 0 2065 1 -44 16.3225 8.14711 28.2714 -0.909387 3.27857 2.24346 0 8.89219 0 2065 1 -45 12.4819 2.7157 34.9235 -2.98819 0.858818 -0.604739 0 8.89219 0 2065 1 -46 18.2428 2.7157 38.2495 -0.105153 2.63228 1.26295 0 8.89219 0 2065 1 -47 22.0834 8.14711 38.2495 3.05275 4.38585 0.127167 0 8.89219 0 2065 1 -48 16.3225 8.14711 34.9235 -1.21791 -6.73536 3.99779 0 8.89219 0 2065 1 -49 24.0037 2.7157 1.66302 -1.63991 -3.59081 3.98655 0 8.89219 0 2065 1 -50 29.7645 2.7157 4.98907 -2.46265 1.72618 0.661181 0 8.89219 0 2065 1 -51 33.6051 8.14711 4.98907 3.61476 -4.44745 -5.31662 0 8.89219 0 2065 1 -52 27.8442 8.14711 1.66302 -2.37811 1.94938 0.501539 0 8.89219 0 2065 1 -53 24.0037 2.7157 8.31511 -1.83935 3.79149 0.208331 0 8.89219 0 2065 1 -54 29.7645 2.7157 11.6412 -1.76892 -1.52094 -4.53267 0 8.89219 0 2065 1 -55 33.6051 8.14711 11.6412 1.98381 4.85018 -1.98997 0 8.89219 0 2065 1 -56 27.8442 8.14711 8.31511 -0.713627 5.20603 5.13395 0 8.89219 0 2065 1 -57 24.0037 2.7157 14.9672 -0.856571 5.55919 3.44445 0 8.89219 0 2065 1 -58 29.7645 2.7157 18.2932 2.23736 -0.178561 -2.76445 0 8.89219 0 2065 1 -59 33.6051 8.14711 18.2932 3.69325 0.326001 1.28704 0 8.89219 0 2065 1 -60 27.8442 8.14711 14.9672 -5.20878 3.11598 3.60044 0 8.89219 0 2065 1 -61 24.0037 2.7157 21.6193 2.84416 -3.90199 -2.56938 0 8.89219 0 2065 1 -62 29.7645 2.7157 24.9453 1.23383 -0.239891 0.721088 0 8.89219 0 2065 1 -63 33.6051 8.14711 24.9453 -4.06346 0.954959 0.234868 0 8.89219 0 2065 1 -64 27.8442 8.14711 21.6193 4.13798 2.49112 -1.13205 0 8.89219 0 2065 1 -65 24.0037 2.7157 28.2714 1.79577 0.912083 -8.36136 0 8.89219 0 2065 1 -66 29.7645 2.7157 31.5974 -2.06411 0.443991 -0.875975 0 8.89219 0 2065 1 -67 33.6051 8.14711 31.5974 0.60895 -0.420794 -4.01288 0 8.89219 0 2065 1 -68 27.8442 8.14711 28.2714 -3.95246 4.94412 4.37818 0 8.89219 0 2065 1 -69 24.0037 2.7157 34.9235 -1.61797 2.26794 -1.15528 0 8.89219 0 2065 1 -70 29.7645 2.7157 38.2495 -1.456 -1.44571 4.77482 0 8.89219 0 2065 1 -71 33.6051 8.14711 38.2495 -0.00212799 -4.55658 -0.117157 0 8.89219 0 2065 1 -72 27.8442 8.14711 34.9235 -0.2625 -1.69097 3.09303 0 8.89219 0 2065 1 -73 35.5254 2.7157 1.66302 -0.652902 -0.871674 2.94683 0 8.89219 0 2065 1 -74 41.2863 2.7157 4.98907 0.642696 -3.65797 -4.86979 0 8.89219 0 2065 1 -75 45.1269 8.14711 4.98907 2.28326 0.614015 -2.1269 0 8.89219 0 2065 1 -76 39.366 8.14711 1.66302 1.46615 -3.29371 1.86545 0 8.89219 0 2065 1 -77 35.5254 2.7157 8.31511 -1.62278 1.45707 1.14104 0 8.89219 0 2065 1 -78 41.2863 2.7157 11.6412 -0.823082 -0.695841 -1.36405 0 8.89219 0 2065 1 -79 45.1269 8.14711 11.6412 0.31376 2.60122 1.63175 0 8.89219 0 2065 1 -80 39.366 8.14711 8.31511 0.863411 -3.51654 -3.08103 0 8.89219 0 2065 1 -81 35.5254 2.7157 14.9672 2.04023 -0.123189 1.4806 0 8.89219 0 2065 1 -82 41.2863 2.7157 18.2932 5.20236 -1.33339 2.96916 0 8.89219 0 2065 1 -83 45.1269 8.14711 18.2932 0.220594 0.260201 5.45932 0 8.89219 0 2065 1 -84 39.366 8.14711 14.9672 -2.53808 1.60973 0.0476391 0 8.89219 0 2065 1 -85 35.5254 2.7157 21.6193 0.957522 -2.82262 -1.95505 0 8.89219 0 2065 1 -86 41.2863 2.7157 24.9453 -0.829504 -0.379529 -1.8996 0 8.89219 0 2065 1 -87 45.1269 8.14711 24.9453 -5.39488 0.369541 4.58539 0 8.89219 0 2065 1 -88 39.366 8.14711 21.6193 3.94507 5.25613 0.0357479 0 8.89219 0 2065 1 -89 35.5254 2.7157 28.2714 1.99754 3.26308 2.5664 0 8.89219 0 2065 1 -90 41.2863 2.7157 31.5974 1.18242 -1.46945 -2.65486 0 8.89219 0 2065 1 -91 45.1269 8.14711 31.5974 -2.41126 -1.69153 -2.71358 0 8.89219 0 2065 1 -92 39.366 8.14711 28.2714 1.45001 -3.6014 1.76097 0 8.89219 0 2065 1 -93 35.5254 2.7157 34.9235 -1.97428 -0.313454 0.125901 0 8.89219 0 2065 1 -94 41.2863 2.7157 38.2495 -1.10695 -5.43533 -1.16741 0 8.89219 0 2065 1 -95 45.1269 8.14711 38.2495 0.476038 4.4151 -7.72064 0 8.89219 0 2065 1 -96 39.366 8.14711 34.9235 3.33926 -4.54447 2.18489 0 8.89219 0 2065 1 -97 47.0472 2.7157 1.66302 2.50186 -0.164257 1.52275 0 8.89219 0 2065 1 -98 52.8081 2.7157 4.98907 1.27824 0.275847 8.17031 0 8.89219 0 2065 1 -99 56.6486 8.14711 4.98907 -0.975745 1.57336 -4.18822 0 8.89219 0 2065 1 -100 50.8878 8.14711 1.66302 -0.666124 -3.88678 0.282068 0 8.89219 0 2065 1 -101 47.0472 2.7157 8.31511 -2.07314 -0.670256 2.01992 0 8.89219 0 2065 1 -102 52.8081 2.7157 11.6412 4.00164 3.79454 0.615165 0 8.89219 0 2065 1 -103 56.6486 8.14711 11.6412 -3.66784 -3.2525 -0.720378 0 8.89219 0 2065 1 -104 50.8878 8.14711 8.31511 4.71369 -4.48236 2.27499 0 8.89219 0 2065 1 -105 47.0472 2.7157 14.9672 2.853 -2.50022 -1.63794 0 8.89219 0 2065 1 -106 52.8081 2.7157 18.2932 0.571249 3.41125 -0.703919 0 8.89219 0 2065 1 -107 56.6486 8.14711 18.2932 -2.45108 -2.0323 -3.17619 0 8.89219 0 2065 1 -108 50.8878 8.14711 14.9672 -0.794409 -0.88283 -6.62324 0 8.89219 0 2065 1 -109 47.0472 2.7157 21.6193 1.3059 -3.30095 3.18179 0 8.89219 0 2065 1 -110 52.8081 2.7157 24.9453 3.16052 2.1729 4.07717 0 8.89219 0 2065 1 -111 56.6486 8.14711 24.9453 1.06274 2.93605 1.68352 0 8.89219 0 2065 1 -112 50.8878 8.14711 21.6193 -0.035634 2.00805 0.262885 0 8.89219 0 2065 1 -113 47.0472 2.7157 28.2714 2.40736 0.361431 -5.87593 0 8.89219 0 2065 1 -114 52.8081 2.7157 31.5974 0.8735 -7.86718 -2.44201 0 8.89219 0 2065 1 -115 56.6486 8.14711 31.5974 -1.61925 -2.83954 1.44678 0 8.89219 0 2065 1 -116 50.8878 8.14711 28.2714 0.790302 0.258137 4.28578 0 8.89219 0 2065 1 -117 47.0472 2.7157 34.9235 3.96425 1.21981 0.737944 0 8.89219 0 2065 1 -118 52.8081 2.7157 38.2495 -1.34002 -1.34239 5.40251 0 8.89219 0 2065 1 -119 56.6486 8.14711 38.2495 0.465228 3.77637 1.01565 0 8.89219 0 2065 1 -120 50.8878 8.14711 34.9235 -0.679521 1.75305 3.41064 0 8.89219 0 2065 1 -121 58.5689 2.7157 1.66302 -0.71544 2.23307 -2.52707 0 8.89219 0 2065 1 -122 64.3298 2.7157 4.98907 -7.49823 2.39243 0.497663 0 8.89219 0 2065 1 -123 68.1704 8.14711 4.98907 -0.0799562 5.90701 -0.359954 0 8.89219 0 2065 1 -124 62.4095 8.14711 1.66302 1.13138 0.976681 4.76721 0 8.89219 0 2065 1 -125 58.5689 2.7157 8.31511 1.20383 -5.78224 3.82179 0 8.89219 0 2065 1 -126 64.3298 2.7157 11.6412 -0.513089 -4.07137 0.994496 0 8.89219 0 2065 1 -127 68.1704 8.14711 11.6412 -1.64502 -6.33253 -5.05444 0 8.89219 0 2065 1 -128 62.4095 8.14711 8.31511 -1.95919 -1.84582 -0.293444 0 8.89219 0 2065 1 -129 58.5689 2.7157 14.9672 -2.4487 3.07986 -3.00199 0 8.89219 0 2065 1 -130 64.3298 2.7157 18.2932 -1.57462 -3.49293 -5.26022 0 8.89219 0 2065 1 -131 68.1704 8.14711 18.2932 -2.47948 1.2229 0.942338 0 8.89219 0 2065 1 -132 62.4095 8.14711 14.9672 -2.05171 -0.781624 3.48652 0 8.89219 0 2065 1 -133 58.5689 2.7157 21.6193 1.84129 5.32543 -1.2047 0 8.89219 0 2065 1 -134 64.3298 2.7157 24.9453 0.420945 1.45898 5.89674 0 8.89219 0 2065 1 -135 68.1704 8.14711 24.9453 -1.97382 2.52492 0.160194 0 8.89219 0 2065 1 -136 62.4095 8.14711 21.6193 -1.72677 1.43227 -0.929012 0 8.89219 0 2065 1 -137 58.5689 2.7157 28.2714 2.26498 -0.550095 -0.376418 0 8.89219 0 2065 1 -138 64.3298 2.7157 31.5974 1.67231 1.60163 1.09453 0 8.89219 0 2065 1 -139 68.1704 8.14711 31.5974 -2.45283 0.0639718 -3.76839 0 8.89219 0 2065 1 -140 62.4095 8.14711 28.2714 -0.66527 1.87282 -0.612527 0 8.89219 0 2065 1 -141 58.5689 2.7157 34.9235 1.31599 -3.76027 0.577846 0 8.89219 0 2065 1 -142 64.3298 2.7157 38.2495 2.73022 -0.237295 -0.234093 0 8.89219 0 2065 1 -143 68.1704 8.14711 38.2495 -3.45604 -1.29642 -4.5469 0 8.89219 0 2065 1 -144 62.4095 8.14711 34.9235 2.6225 0.645513 3.74538 0 8.89219 0 2065 1 -145 0.960146 13.5785 1.66302 7.12218 1.83641 -0.397887 0 8.89219 0 2065 1 -146 6.72103 13.5785 4.98907 -5.66519 -2.99493 -5.03675 0 8.89219 0 2065 1 -147 10.5616 19.0099 4.98907 0.37418 -0.542046 0.577673 0 8.89219 0 2065 1 -148 4.80073 19.0099 1.66302 2.73442 2.5441 8.43692 0 8.89219 0 2065 1 -149 0.960146 13.5785 8.31511 -1.26597 -0.888905 -1.50689 0 8.89219 0 2065 1 -150 6.72103 13.5785 11.6412 -2.96081 -2.50622 1.51377 0 8.89219 0 2065 1 -151 10.5616 19.0099 11.6412 2.0313 -0.47723 3.17341 0 8.89219 0 2065 1 -152 4.80073 19.0099 8.31511 -0.534446 -0.713223 1.3105 0 8.89219 0 2065 1 -153 0.960146 13.5785 14.9672 -3.52052 2.0084 2.33294 0 8.89219 0 2065 1 -154 6.72103 13.5785 18.2932 -1.15974 -4.01694 -3.15484 0 8.89219 0 2065 1 -155 10.5616 19.0099 18.2932 -4.78649 0.780092 -1.97693 0 8.89219 0 2065 1 -156 4.80073 19.0099 14.9672 -1.27216 -1.9268 3.12458 0 8.89219 0 2065 1 -157 0.960146 13.5785 21.6193 1.92225 -0.662052 0.958743 0 8.89219 0 2065 1 -158 6.72103 13.5785 24.9453 0.99984 1.39782 2.72448 0 8.89219 0 2065 1 -159 10.5616 19.0099 24.9453 0.529944 1.0547 -0.220315 0 8.89219 0 2065 1 -160 4.80073 19.0099 21.6193 0.693567 -0.617377 -1.39551 0 8.89219 0 2065 1 -161 0.960146 13.5785 28.2714 1.09379 4.27662 1.40555 0 8.89219 0 2065 1 -162 6.72103 13.5785 31.5974 -1.2535 -1.26142 3.73496 0 8.89219 0 2065 1 -163 10.5616 19.0099 31.5974 0.498039 -2.47885 0.139405 0 8.89219 0 2065 1 -164 4.80073 19.0099 28.2714 -4.1631 -4.46134 4.49189 0 8.89219 0 2065 1 -165 0.960146 13.5785 34.9235 4.91835 -7.30873 -0.372896 0 8.89219 0 2065 1 -166 6.72103 13.5785 38.2495 -4.69931 -0.886539 -2.56683 0 8.89219 0 2065 1 -167 10.5616 19.0099 38.2495 3.15122 -0.0169004 0.670813 0 8.89219 0 2065 1 -168 4.80073 19.0099 34.9235 1.45904 -4.92051 2.94336 0 8.89219 0 2065 1 -169 12.4819 13.5785 1.66302 1.49102 1.08064 -2.41014 0 8.89219 0 2065 1 -170 18.2428 13.5785 4.98907 1.88946 -6.01885 -2.06502 0 8.89219 0 2065 1 -171 22.0834 19.0099 4.98907 5.31507 0.397826 0.97581 0 8.89219 0 2065 1 -172 16.3225 19.0099 1.66302 -3.34225 -1.40881 3.40307 0 8.89219 0 2065 1 -173 12.4819 13.5785 8.31511 1.96886 0.828218 -2.12577 0 8.89219 0 2065 1 -174 18.2428 13.5785 11.6412 3.0914 3.18306 -1.77272 0 8.89219 0 2065 1 -175 22.0834 19.0099 11.6412 3.28564 0.835182 2.23238 0 8.89219 0 2065 1 -176 16.3225 19.0099 8.31511 1.69377 -4.06408 0.188088 0 8.89219 0 2065 1 -177 12.4819 13.5785 14.9672 -0.817349 -5.19946 3.16993 0 8.89219 0 2065 1 -178 18.2428 13.5785 18.2932 3.00735 -2.98167 4.31693 0 8.89219 0 2065 1 -179 22.0834 19.0099 18.2932 1.53008 2.82786 1.56242 0 8.89219 0 2065 1 -180 16.3225 19.0099 14.9672 0.597698 -3.42352 0.13387 0 8.89219 0 2065 1 -181 12.4819 13.5785 21.6193 2.5855 -3.7785 3.66779 0 8.89219 0 2065 1 -182 18.2428 13.5785 24.9453 -0.276754 -0.401909 2.97152 0 8.89219 0 2065 1 -183 22.0834 19.0099 24.9453 1.53608 -3.56752 2.68621 0 8.89219 0 2065 1 -184 16.3225 19.0099 21.6193 -1.28897 3.1986 -3.29424 0 8.89219 0 2065 1 -185 12.4819 13.5785 28.2714 1.8959 -0.704788 -2.82137 0 8.89219 0 2065 1 -186 18.2428 13.5785 31.5974 -1.30526 -1.23295 -2.2967 0 8.89219 0 2065 1 -187 22.0834 19.0099 31.5974 0.265209 1.66487 2.54506 0 8.89219 0 2065 1 -188 16.3225 19.0099 28.2714 -2.14794 -1.79828 3.93507 0 8.89219 0 2065 1 -189 12.4819 13.5785 34.9235 -1.43974 4.01367 1.73598 0 8.89219 0 2065 1 -190 18.2428 13.5785 38.2495 3.88991 3.81254 0.829495 0 8.89219 0 2065 1 -191 22.0834 19.0099 38.2495 0.491703 7.27924 1.30593 0 8.89219 0 2065 1 -192 16.3225 19.0099 34.9235 -2.62458 2.28723 -1.74383 0 8.89219 0 2065 1 -193 24.0037 13.5785 1.66302 0.939201 -1.76661 0.458499 0 8.89219 0 2065 1 -194 29.7645 13.5785 4.98907 -0.0595151 -0.583306 -3.04143 0 8.89219 0 2065 1 -195 33.6051 19.0099 4.98907 0.986448 0.0185193 1.6059 0 8.89219 0 2065 1 -196 27.8442 19.0099 1.66302 3.47943 -2.28892 0.500468 0 8.89219 0 2065 1 -197 24.0037 13.5785 8.31511 3.18428 5.80289 2.82477 0 8.89219 0 2065 1 -198 29.7645 13.5785 11.6412 0.266024 1.0363 2.94383 0 8.89219 0 2065 1 -199 33.6051 19.0099 11.6412 0.844879 2.711 -5.38675 0 8.89219 0 2065 1 -200 27.8442 19.0099 8.31511 -0.950247 2.66893 -2.02405 0 8.89219 0 2065 1 -201 24.0037 13.5785 14.9672 3.26011 -3.18625 -3.98247 0 8.89219 0 2065 1 -202 29.7645 13.5785 18.2932 -5.11003 -2.021 1.54789 0 8.89219 0 2065 1 -203 33.6051 19.0099 18.2932 -5.15607 0.44794 -3.1891 0 8.89219 0 2065 1 -204 27.8442 19.0099 14.9672 1.38894 0.385012 -2.02585 0 8.89219 0 2065 1 -205 24.0037 13.5785 21.6193 -0.413383 2.14395 1.40216 0 8.89219 0 2065 1 -206 29.7645 13.5785 24.9453 1.84799 -2.88257 -4.22766 0 8.89219 0 2065 1 -207 33.6051 19.0099 24.9453 3.6444 0.810285 2.10057 0 8.89219 0 2065 1 -208 27.8442 19.0099 21.6193 3.97883 0.811313 -0.848306 0 8.89219 0 2065 1 -209 24.0037 13.5785 28.2714 -2.63456 1.78642 -4.9956 0 8.89219 0 2065 1 -210 29.7645 13.5785 31.5974 -1.1261 -2.98496 -5.0803 0 8.89219 0 2065 1 -211 33.6051 19.0099 31.5974 -1.77025 1.24816 -1.57874 0 8.89219 0 2065 1 -212 27.8442 19.0099 28.2714 -4.12692 3.34038 4.32627 0 8.89219 0 2065 1 -213 24.0037 13.5785 34.9235 4.88836 3.71644 -2.53962 0 8.89219 0 2065 1 -214 29.7645 13.5785 38.2495 0.828391 -0.673809 -1.52892 0 8.89219 0 2065 1 -215 33.6051 19.0099 38.2495 -4.76491 2.20299 4.74923 0 8.89219 0 2065 1 -216 27.8442 19.0099 34.9235 -0.763222 1.76247 4.26536 0 8.89219 0 2065 1 -217 35.5254 13.5785 1.66302 -0.800882 4.29587 3.04867 0 8.89219 0 2065 1 -218 41.2863 13.5785 4.98907 0.282408 -0.358184 0.974823 0 8.89219 0 2065 1 -219 45.1269 19.0099 4.98907 -2.52386 1.9955 -0.38237 0 8.89219 0 2065 1 -220 39.366 19.0099 1.66302 -1.20126 2.7288 -4.07749 0 8.89219 0 2065 1 -221 35.5254 13.5785 8.31511 -2.26736 0.437952 -0.390853 0 8.89219 0 2065 1 -222 41.2863 13.5785 11.6412 1.28562 -7.92568 6.25791 0 8.89219 0 2065 1 -223 45.1269 19.0099 11.6412 3.37697 1.0517 -0.323097 0 8.89219 0 2065 1 -224 39.366 19.0099 8.31511 -0.889892 -1.12891 1.57596 0 8.89219 0 2065 1 -225 35.5254 13.5785 14.9672 1.82765 -1.91983 -4.50723 0 8.89219 0 2065 1 -226 41.2863 13.5785 18.2932 -1.11251 0.983602 1.83297 0 8.89219 0 2065 1 -227 45.1269 19.0099 18.2932 -3.4417 -1.12045 4.06186 0 8.89219 0 2065 1 -228 39.366 19.0099 14.9672 2.80314 2.35581 -5.33965 0 8.89219 0 2065 1 -229 35.5254 13.5785 21.6193 -0.532385 2.9197 5.05686 0 8.89219 0 2065 1 -230 41.2863 13.5785 24.9453 2.70629 -2.10765 -0.0668359 0 8.89219 0 2065 1 -231 45.1269 19.0099 24.9453 2.70445 1.54246 1.76768 0 8.89219 0 2065 1 -232 39.366 19.0099 21.6193 0.983702 3.56499 -1.01126 0 8.89219 0 2065 1 -233 35.5254 13.5785 28.2714 -4.80019 4.34131 2.30505 0 8.89219 0 2065 1 -234 41.2863 13.5785 31.5974 2.60051 -5.41516 1.67483 0 8.89219 0 2065 1 -235 45.1269 19.0099 31.5974 -0.105474 -2.27457 5.52622 0 8.89219 0 2065 1 -236 39.366 19.0099 28.2714 3.03311 1.09439 3.06539 0 8.89219 0 2065 1 -237 35.5254 13.5785 34.9235 -1.52267 -4.11646 0.571885 0 8.89219 0 2065 1 -238 41.2863 13.5785 38.2495 -2.20686 0.452319 1.61617 0 8.89219 0 2065 1 -239 45.1269 19.0099 38.2495 -3.75974 -4.18377 -1.88655 0 8.89219 0 2065 1 -240 39.366 19.0099 34.9235 0.13743 -1.9643 -0.67878 0 8.89219 0 2065 1 -241 47.0472 13.5785 1.66302 0.518315 -4.05803 -0.74312 0 8.89219 0 2065 1 -242 52.8081 13.5785 4.98907 1.22732 0.55602 -6.50328 0 8.89219 0 2065 1 -243 56.6486 19.0099 4.98907 -0.184831 -1.39751 -2.44763 0 8.89219 0 2065 1 -244 50.8878 19.0099 1.66302 -3.9145 -0.991199 -1.23612 0 8.89219 0 2065 1 -245 47.0472 13.5785 8.31511 -0.185316 -2.36842 2.43941 0 8.89219 0 2065 1 -246 52.8081 13.5785 11.6412 -0.346825 3.65652 0.539611 0 8.89219 0 2065 1 -247 56.6486 19.0099 11.6412 3.00347 -2.07911 -0.484905 0 8.89219 0 2065 1 -248 50.8878 19.0099 8.31511 2.7517 -2.90642 1.37246 0 8.89219 0 2065 1 -249 47.0472 13.5785 14.9672 -3.90325 0.505848 1.44154 0 8.89219 0 2065 1 -250 52.8081 13.5785 18.2932 1.12565 0.518777 -0.928234 0 8.89219 0 2065 1 -251 56.6486 19.0099 18.2932 -0.710065 -1.19169 -0.815627 0 8.89219 0 2065 1 -252 50.8878 19.0099 14.9672 3.29227 -1.38419 -5.80393 0 8.89219 0 2065 1 -253 47.0472 13.5785 21.6193 3.3679 0.516444 1.90349 0 8.89219 0 2065 1 -254 52.8081 13.5785 24.9453 -1.83137 -0.0574415 0.0669747 0 8.89219 0 2065 1 -255 56.6486 19.0099 24.9453 -1.59733 2.71693 -1.54255 0 8.89219 0 2065 1 -256 50.8878 19.0099 21.6193 -6.173 3.2435 2.79699 0 8.89219 0 2065 1 -257 47.0472 13.5785 28.2714 -1.10405 0.0954325 0.993952 0 8.89219 0 2065 1 -258 52.8081 13.5785 31.5974 2.10719 -3.04379 -0.827543 0 8.89219 0 2065 1 -259 56.6486 19.0099 31.5974 -3.89067 0.683932 1.93111 0 8.89219 0 2065 1 -260 50.8878 19.0099 28.2714 0.103546 1.78026 1.36783 0 8.89219 0 2065 1 -261 47.0472 13.5785 34.9235 -0.180423 -0.714296 1.03317 0 8.89219 0 2065 1 -262 52.8081 13.5785 38.2495 -3.97362 -5.98031 -2.40597 0 8.89219 0 2065 1 -263 56.6486 19.0099 38.2495 -2.4137 3.56515 -0.342507 0 8.89219 0 2065 1 -264 50.8878 19.0099 34.9235 5.4895 4.7459 1.52516 0 8.89219 0 2065 1 -265 58.5689 13.5785 1.66302 -3.28298 1.51802 -2.69786 0 8.89219 0 2065 1 -266 64.3298 13.5785 4.98907 1.96812 -0.091185 0.698082 0 8.89219 0 2065 1 -267 68.1704 19.0099 4.98907 -3.09605 2.44811 -0.804083 0 8.89219 0 2065 1 -268 62.4095 19.0099 1.66302 -0.690837 -1.92687 2.29812 0 8.89219 0 2065 1 -269 58.5689 13.5785 8.31511 -3.86022 0.12168 -3.7457 0 8.89219 0 2065 1 -270 64.3298 13.5785 11.6412 1.67917 -0.550071 -0.380045 0 8.89219 0 2065 1 -271 68.1704 19.0099 11.6412 -1.80543 3.50833 -2.10251 0 8.89219 0 2065 1 -272 62.4095 19.0099 8.31511 4.52077 -0.970618 -5.59686 0 8.89219 0 2065 1 -273 58.5689 13.5785 14.9672 -0.928517 1.95937 -2.5281 0 8.89219 0 2065 1 -274 64.3298 13.5785 18.2932 -1.41748 -4.07142 -1.04407 0 8.89219 0 2065 1 -275 68.1704 19.0099 18.2932 4.04193 -1.48239 -2.99638 0 8.89219 0 2065 1 -276 62.4095 19.0099 14.9672 1.07245 0.285609 -0.378524 0 8.89219 0 2065 1 -277 58.5689 13.5785 21.6193 2.84244 5.08423 0.355153 0 8.89219 0 2065 1 -278 64.3298 13.5785 24.9453 -0.0857749 -2.22335 0.864589 0 8.89219 0 2065 1 -279 68.1704 19.0099 24.9453 -0.913145 1.8645 -1.94606 0 8.89219 0 2065 1 -280 62.4095 19.0099 21.6193 7.12197 5.47345 -5.12511 0 8.89219 0 2065 1 -281 58.5689 13.5785 28.2714 -1.90101 -1.48465 2.37728 0 8.89219 0 2065 1 -282 64.3298 13.5785 31.5974 -1.05662 4.69156 -0.375818 0 8.89219 0 2065 1 -283 68.1704 19.0099 31.5974 -1.11974 -5.10078 2.68937 0 8.89219 0 2065 1 -284 62.4095 19.0099 28.2714 0.300564 1.41063 -4.73495 0 8.89219 0 2065 1 -285 58.5689 13.5785 34.9235 0.922012 -3.14583 -0.339822 0 8.89219 0 2065 1 -286 64.3298 13.5785 38.2495 -0.0425603 -1.48549 3.10476 0 8.89219 0 2065 1 -287 68.1704 19.0099 38.2495 -3.70698 2.06656 -4.52846 0 8.89219 0 2065 1 -288 62.4095 19.0099 34.9235 4.57565 0.65635 0.194339 0 8.89219 0 2065 1 -289 0.960146 24.4413 1.66302 -1.00783 0.74976 -3.32946 0 8.89219 0 2065 1 -290 6.72103 24.4413 4.98907 -0.258242 6.63075 -1.8194 0 8.89219 0 2065 1 -291 10.5616 29.8727 4.98907 -5.76941 0.91039 -0.0908181 0 8.89219 0 2065 1 -292 4.80073 29.8727 1.66302 0.855322 4.31862 -3.16726 0 8.89219 0 2065 1 -293 0.960146 24.4413 8.31511 5.18478 1.3193 -1.19206 0 8.89219 0 2065 1 -294 6.72103 24.4413 11.6412 -0.878548 -0.699378 2.65978 0 8.89219 0 2065 1 -295 10.5616 29.8727 11.6412 -0.263548 1.40605 -3.89978 0 8.89219 0 2065 1 -296 4.80073 29.8727 8.31511 1.49522 6.46525 -3.92824 0 8.89219 0 2065 1 -297 0.960146 24.4413 14.9672 2.38272 -2.33825 1.05515 0 8.89219 0 2065 1 -298 6.72103 24.4413 18.2932 -2.20511 1.2124 -1.78259 0 8.89219 0 2065 1 -299 10.5616 29.8727 18.2932 -7.01448 -3.68166 -3.33096 0 8.89219 0 2065 1 -300 4.80073 29.8727 14.9672 2.1935 1.10033 0.453264 0 8.89219 0 2065 1 -301 0.960146 24.4413 21.6193 0.360338 0.764557 1.07227 0 8.89219 0 2065 1 -302 6.72103 24.4413 24.9453 0.852915 1.88556 0.959957 0 8.89219 0 2065 1 -303 10.5616 29.8727 24.9453 1.25166 -0.69848 0.48752 0 8.89219 0 2065 1 -304 4.80073 29.8727 21.6193 0.412069 0.688183 4.69229 0 8.89219 0 2065 1 -305 0.960146 24.4413 28.2714 4.63221 -3.06175 3.0297 0 8.89219 0 2065 1 -306 6.72103 24.4413 31.5974 -1.52775 0.499549 4.03491 0 8.89219 0 2065 1 -307 10.5616 29.8727 31.5974 0.35803 1.47647 2.52039 0 8.89219 0 2065 1 -308 4.80073 29.8727 28.2714 0.720892 -4.39934 -1.32654 0 8.89219 0 2065 1 -309 0.960146 24.4413 34.9235 -3.66837 4.95314 -2.91422 0 8.89219 0 2065 1 -310 6.72103 24.4413 38.2495 -1.18532 -4.71162 1.69577 0 8.89219 0 2065 1 -311 10.5616 29.8727 38.2495 2.82203 -2.26973 2.49905 0 8.89219 0 2065 1 -312 4.80073 29.8727 34.9235 3.11955 -2.24461 -0.777631 0 8.89219 0 2065 1 -313 12.4819 24.4413 1.66302 1.40389 6.4831 -0.506417 0 8.89219 0 2065 1 -314 18.2428 24.4413 4.98907 1.84823 -1.63754 -3.15945 0 8.89219 0 2065 1 -315 22.0834 29.8727 4.98907 1.68542 -1.01563 0.0170586 0 8.89219 0 2065 1 -316 16.3225 29.8727 1.66302 3.52444 1.42953 0.708261 0 8.89219 0 2065 1 -317 12.4819 24.4413 8.31511 5.03785 -4.72404 1.29582 0 8.89219 0 2065 1 -318 18.2428 24.4413 11.6412 -2.93419 -3.56847 -5.03982 0 8.89219 0 2065 1 -319 22.0834 29.8727 11.6412 -3.84653 -1.64583 3.40365 0 8.89219 0 2065 1 -320 16.3225 29.8727 8.31511 -1.10247 2.28976 0.519092 0 8.89219 0 2065 1 -321 12.4819 24.4413 14.9672 -1.13246 5.57702 5.95414 0 8.89219 0 2065 1 -322 18.2428 24.4413 18.2932 -0.0674251 -3.52271 -1.44118 0 8.89219 0 2065 1 -323 22.0834 29.8727 18.2932 0.928951 -5.21973 -3.25 0 8.89219 0 2065 1 -324 16.3225 29.8727 14.9672 -3.112 7.24675 -0.624365 0 8.89219 0 2065 1 -325 12.4819 24.4413 21.6193 -0.227606 2.87912 2.4913 0 8.89219 0 2065 1 -326 18.2428 24.4413 24.9453 0.766592 0.257445 2.54472 0 8.89219 0 2065 1 -327 22.0834 29.8727 24.9453 1.93414 0.198465 -0.427931 0 8.89219 0 2065 1 -328 16.3225 29.8727 21.6193 -2.29377 -0.180372 -3.60939 0 8.89219 0 2065 1 -329 12.4819 24.4413 28.2714 -2.39983 -1.3098 0.974763 0 8.89219 0 2065 1 -330 18.2428 24.4413 31.5974 -0.541021 1.95569 1.51562 0 8.89219 0 2065 1 -331 22.0834 29.8727 31.5974 1.72629 -5.04497 1.1596 0 8.89219 0 2065 1 -332 16.3225 29.8727 28.2714 6.1321 -0.997635 3.66804 0 8.89219 0 2065 1 -333 12.4819 24.4413 34.9235 2.64812 -0.255268 3.97634 0 8.89219 0 2065 1 -334 18.2428 24.4413 38.2495 3.19972 3.15759 -0.431314 0 8.89219 0 2065 1 -335 22.0834 29.8727 38.2495 2.56684 4.29875 3.36748 0 8.89219 0 2065 1 -336 16.3225 29.8727 34.9235 -0.314216 1.98985 6.27783 0 8.89219 0 2065 1 -337 24.0037 24.4413 1.66302 -0.938702 -0.951747 -2.58613 0 8.89219 0 2065 1 -338 29.7645 24.4413 4.98907 -3.26585 -0.767407 -2.07569 0 8.89219 0 2065 1 -339 33.6051 29.8727 4.98907 2.11448 -1.22736 -1.87951 0 8.89219 0 2065 1 -340 27.8442 29.8727 1.66302 1.63923 2.62292 -2.20157 0 8.89219 0 2065 1 -341 24.0037 24.4413 8.31511 -2.86395 -2.37372 1.33311 0 8.89219 0 2065 1 -342 29.7645 24.4413 11.6412 1.98133 1.35507 -3.35273 0 8.89219 0 2065 1 -343 33.6051 29.8727 11.6412 -1.17891 -0.655688 -3.36132 0 8.89219 0 2065 1 -344 27.8442 29.8727 8.31511 -5.51047 2.97054 -1.64746 0 8.89219 0 2065 1 -345 24.0037 24.4413 14.9672 -2.92873 -1.46342 6.26869 0 8.89219 0 2065 1 -346 29.7645 24.4413 18.2932 -2.24347 -0.975937 -2.34939 0 8.89219 0 2065 1 -347 33.6051 29.8727 18.2932 -4.24709 -3.91012 -3.41852 0 8.89219 0 2065 1 -348 27.8442 29.8727 14.9672 2.29181 -1.86339 0.340349 0 8.89219 0 2065 1 -349 24.0037 24.4413 21.6193 4.63923 1.12783 -4.96264 0 8.89219 0 2065 1 -350 29.7645 24.4413 24.9453 -0.798678 -0.0816553 -2.51277 0 8.89219 0 2065 1 -351 33.6051 29.8727 24.9453 1.28222 2.7696 -1.72964 0 8.89219 0 2065 1 -352 27.8442 29.8727 21.6193 4.90508 -2.25375 3.89642 0 8.89219 0 2065 1 -353 24.0037 24.4413 28.2714 1.77141 0.709008 -1.47958 0 8.89219 0 2065 1 -354 29.7645 24.4413 31.5974 -0.76584 -2.58365 -0.601002 0 8.89219 0 2065 1 -355 33.6051 29.8727 31.5974 -3.38813 2.97468 2.43677 0 8.89219 0 2065 1 -356 27.8442 29.8727 28.2714 -0.269735 -2.78034 -1.36209 0 8.89219 0 2065 1 -357 24.0037 24.4413 34.9235 0.659233 -2.91568 -1.59118 0 8.89219 0 2065 1 -358 29.7645 24.4413 38.2495 -1.27379 0.62771 1.78906 0 8.89219 0 2065 1 -359 33.6051 29.8727 38.2495 3.43157 -0.568287 2.25553 0 8.89219 0 2065 1 -360 27.8442 29.8727 34.9235 0.658867 -1.41277 0.352041 0 8.89219 0 2065 1 -361 35.5254 24.4413 1.66302 -0.11046 0.0286026 -2.40806 0 8.89219 0 2065 1 -362 41.2863 24.4413 4.98907 -4.31036 0.439371 1.34423 0 8.89219 0 2065 1 -363 45.1269 29.8727 4.98907 -0.378269 -1.54721 -2.13547 0 8.89219 0 2065 1 -364 39.366 29.8727 1.66302 -2.21464 -0.612176 -6.84614 0 8.89219 0 2065 1 -365 35.5254 24.4413 8.31511 2.08617 -1.07609 2.6294 0 8.89219 0 2065 1 -366 41.2863 24.4413 11.6412 -4.27853 0.771363 -1.86665 0 8.89219 0 2065 1 -367 45.1269 29.8727 11.6412 4.58402 -0.0312691 1.52686 0 8.89219 0 2065 1 -368 39.366 29.8727 8.31511 3.49172 1.80412 -7.24582 0 8.89219 0 2065 1 -369 35.5254 24.4413 14.9672 -3.03451 -2.91531 0.892512 0 8.89219 0 2065 1 -370 41.2863 24.4413 18.2932 2.47415 -0.296845 1.78718 0 8.89219 0 2065 1 -371 45.1269 29.8727 18.2932 3.20371 -0.194453 -1.09895 0 8.89219 0 2065 1 -372 39.366 29.8727 14.9672 -3.01853 2.69037 0.59647 0 8.89219 0 2065 1 -373 35.5254 24.4413 21.6193 -3.27521 -0.362022 4.67732 0 8.89219 0 2065 1 -374 41.2863 24.4413 24.9453 -1.90263 -2.01286 1.2274 0 8.89219 0 2065 1 -375 45.1269 29.8727 24.9453 4.47987 2.37086 -8.45132 0 8.89219 0 2065 1 -376 39.366 29.8727 21.6193 -0.732166 6.23137 -0.120281 0 8.89219 0 2065 1 -377 35.5254 24.4413 28.2714 5.97032 -2.08561 0.755547 0 8.89219 0 2065 1 -378 41.2863 24.4413 31.5974 -0.158675 -2.43197 -1.66336 0 8.89219 0 2065 1 -379 45.1269 29.8727 31.5974 -0.438398 -0.0703638 0.0157548 0 8.89219 0 2065 1 -380 39.366 29.8727 28.2714 5.52169 4.73473 -1.76385 0 8.89219 0 2065 1 -381 35.5254 24.4413 34.9235 2.22997 -0.589365 -1.04484 0 8.89219 0 2065 1 -382 41.2863 24.4413 38.2495 -2.50861 3.18166 -1.04092 0 8.89219 0 2065 1 -383 45.1269 29.8727 38.2495 0.484322 1.97634 0.608378 0 8.89219 0 2065 1 -384 39.366 29.8727 34.9235 -0.718039 2.18005 2.14849 0 8.89219 0 2065 1 -385 47.0472 24.4413 1.66302 2.36508 3.12483 -0.945249 0 8.89219 0 2065 1 -386 52.8081 24.4413 4.98907 1.86268 2.59936 -3.82217 0 8.89219 0 2065 1 -387 56.6486 29.8727 4.98907 -3.28212 3.20811 -0.733336 0 8.89219 0 2065 1 -388 50.8878 29.8727 1.66302 0.326266 -0.935477 -0.17251 0 8.89219 0 2065 1 -389 47.0472 24.4413 8.31511 0.767696 -1.39583 -4.45653 0 8.89219 0 2065 1 -390 52.8081 24.4413 11.6412 4.2372 -0.223668 -3.2337 0 8.89219 0 2065 1 -391 56.6486 29.8727 11.6412 -4.0292 3.16015 -1.51511 0 8.89219 0 2065 1 -392 50.8878 29.8727 8.31511 -0.513403 -2.05379 -2.65055 0 8.89219 0 2065 1 -393 47.0472 24.4413 14.9672 -0.998214 1.06951 -5.63747 0 8.89219 0 2065 1 -394 52.8081 24.4413 18.2932 -0.958733 -3.8124 0.113885 0 8.89219 0 2065 1 -395 56.6486 29.8727 18.2932 2.17685 -1.86942 2.54825 0 8.89219 0 2065 1 -396 50.8878 29.8727 14.9672 -1.90483 -3.79798 1.91654 0 8.89219 0 2065 1 -397 47.0472 24.4413 21.6193 0.565021 -3.06314 -2.84548 0 8.89219 0 2065 1 -398 52.8081 24.4413 24.9453 -1.08542 -0.493281 -3.16038 0 8.89219 0 2065 1 -399 56.6486 29.8727 24.9453 4.74639 0.170022 -0.742966 0 8.89219 0 2065 1 -400 50.8878 29.8727 21.6193 -2.00576 -1.41711 3.87785 0 8.89219 0 2065 1 -401 47.0472 24.4413 28.2714 3.47118 2.82025 1.21059 0 8.89219 0 2065 1 -402 52.8081 24.4413 31.5974 3.76026 -4.43306 4.30246 0 8.89219 0 2065 1 -403 56.6486 29.8727 31.5974 0.592108 1.28877 0.895558 0 8.89219 0 2065 1 -404 50.8878 29.8727 28.2714 -0.525535 4.09628 -1.15164 0 8.89219 0 2065 1 -405 47.0472 24.4413 34.9235 0.202626 -1.50886 -0.773261 0 8.89219 0 2065 1 -406 52.8081 24.4413 38.2495 -1.23324 4.38257 -1.62059 0 8.89219 0 2065 1 -407 56.6486 29.8727 38.2495 -2.80723 0.482032 1.72166 0 8.89219 0 2065 1 -408 50.8878 29.8727 34.9235 2.98521 -2.62141 3.90124 0 8.89219 0 2065 1 -409 58.5689 24.4413 1.66302 0.542783 1.52313 -4.78144 0 8.89219 0 2065 1 -410 64.3298 24.4413 4.98907 -3.12278 -4.96136 0.989407 0 8.89219 0 2065 1 -411 68.1704 29.8727 4.98907 3.18492 5.76161 1.9279 0 8.89219 0 2065 1 -412 62.4095 29.8727 1.66302 -6.08118 -0.572921 -8.38854 0 8.89219 0 2065 1 -413 58.5689 24.4413 8.31511 -0.0432573 3.11586 0.734317 0 8.89219 0 2065 1 -414 64.3298 24.4413 11.6412 1.03544 0.430657 0.186674 0 8.89219 0 2065 1 -415 68.1704 29.8727 11.6412 1.02591 -5.18153 5.10168 0 8.89219 0 2065 1 -416 62.4095 29.8727 8.31511 2.22569 0.674199 1.58179 0 8.89219 0 2065 1 -417 58.5689 24.4413 14.9672 2.09024 -3.59192 2.66406 0 8.89219 0 2065 1 -418 64.3298 24.4413 18.2932 -1.06201 -2.58728 -2.08634 0 8.89219 0 2065 1 -419 68.1704 29.8727 18.2932 -0.981213 -1.51964 -0.624448 0 8.89219 0 2065 1 -420 62.4095 29.8727 14.9672 -1.8235 -0.618211 4.14312 0 8.89219 0 2065 1 -421 58.5689 24.4413 21.6193 0.369017 -4.97281 -0.600346 0 8.89219 0 2065 1 -422 64.3298 24.4413 24.9453 -4.46572 4.25108 2.83456 0 8.89219 0 2065 1 -423 68.1704 29.8727 24.9453 -2.40306 0.728238 -4.11662 0 8.89219 0 2065 1 -424 62.4095 29.8727 21.6193 0.579254 3.87878 0.270536 0 8.89219 0 2065 1 -425 58.5689 24.4413 28.2714 3.18742 -0.0938537 4.13374 0 8.89219 0 2065 1 -426 64.3298 24.4413 31.5974 -2.55319 -1.58935 0.48522 0 8.89219 0 2065 1 -427 68.1704 29.8727 31.5974 -1.9147 -1.44988 -6.00338 0 8.89219 0 2065 1 -428 62.4095 29.8727 28.2714 -0.272202 -2.01488 -0.609234 0 8.89219 0 2065 1 -429 58.5689 24.4413 34.9235 -4.02386 0.576797 -0.253733 0 8.89219 0 2065 1 -430 64.3298 24.4413 38.2495 1.90755 0.191728 1.56752 0 8.89219 0 2065 1 -431 68.1704 29.8727 38.2495 2.65531 -0.261467 1.79032 0 8.89219 0 2065 1 -432 62.4095 29.8727 34.9235 0.883648 3.52204 -4.16541 0 8.89219 0 2065 1 -433 0.960146 35.3042 1.66302 3.01238 -3.36978 4.04185 0 8.89219 0 2065 1 -434 6.72103 35.3042 4.98907 1.49459 2.02809 -0.81009 0 8.89219 0 2065 1 -435 10.5616 40.7356 4.98907 1.16838 -3.25925 2.28005 0 8.89219 0 2065 1 -436 4.80073 40.7356 1.66302 0.74725 2.17891 -3.03771 0 8.89219 0 2065 1 -437 0.960146 35.3042 8.31511 0.413454 -4.98926 -0.256696 0 8.89219 0 2065 1 -438 6.72103 35.3042 11.6412 -1.26412 -1.65883 0.3766 0 8.89219 0 2065 1 -439 10.5616 40.7356 11.6412 -1.81952 -1.78792 1.2317 0 8.89219 0 2065 1 -440 4.80073 40.7356 8.31511 -0.344856 3.75099 1.68187 0 8.89219 0 2065 1 -441 0.960146 35.3042 14.9672 1.37208 0.738704 -5.802 0 8.89219 0 2065 1 -442 6.72103 35.3042 18.2932 -3.70154 -1.17558 -1.97645 0 8.89219 0 2065 1 -443 10.5616 40.7356 18.2932 -0.381028 -1.72173 -3.30824 0 8.89219 0 2065 1 -444 4.80073 40.7356 14.9672 0.840676 -8.4719 -0.832276 0 8.89219 0 2065 1 -445 0.960146 35.3042 21.6193 -0.522329 -5.90824 -0.419136 0 8.89219 0 2065 1 -446 6.72103 35.3042 24.9453 -3.97679 1.7007 -2.35694 0 8.89219 0 2065 1 -447 10.5616 40.7356 24.9453 -2.77598 -2.68795 -2.46701 0 8.89219 0 2065 1 -448 4.80073 40.7356 21.6193 4.79217 2.26351 2.16663 0 8.89219 0 2065 1 -449 0.960146 35.3042 28.2714 1.01581 1.6149 1.4121 0 8.89219 0 2065 1 -450 6.72103 35.3042 31.5974 -4.4866 2.02341 -1.7295 0 8.89219 0 2065 1 -451 10.5616 40.7356 31.5974 -2.17948 -2.10257 1.05911 0 8.89219 0 2065 1 -452 4.80073 40.7356 28.2714 -3.43703 4.14041 -3.41307 0 8.89219 0 2065 1 -453 0.960146 35.3042 34.9235 -3.03935 1.7105 -0.509779 0 8.89219 0 2065 1 -454 6.72103 35.3042 38.2495 0.499658 1.25766 1.37928 0 8.89219 0 2065 1 -455 10.5616 40.7356 38.2495 3.1662 -0.937073 1.40221 0 8.89219 0 2065 1 -456 4.80073 40.7356 34.9235 -2.58737 3.60036 1.08948 0 8.89219 0 2065 1 -457 12.4819 35.3042 1.66302 -2.07691 3.36324 0.104406 0 8.89219 0 2065 1 -458 18.2428 35.3042 4.98907 -3.34439 3.52039 -1.55368 0 8.89219 0 2065 1 -459 22.0834 40.7356 4.98907 -3.28915 1.21153 -2.10988 0 8.89219 0 2065 1 -460 16.3225 40.7356 1.66302 -0.933789 3.4097 -3.13362 0 8.89219 0 2065 1 -461 12.4819 35.3042 8.31511 3.19337 -3.5124 5.16117 0 8.89219 0 2065 1 -462 18.2428 35.3042 11.6412 -1.87571 3.79343 5.65322 0 8.89219 0 2065 1 -463 22.0834 40.7356 11.6412 -0.0463059 -1.1249 1.13759 0 8.89219 0 2065 1 -464 16.3225 40.7356 8.31511 -2.58446 -5.70234 1.96487 0 8.89219 0 2065 1 -465 12.4819 35.3042 14.9672 1.98984 -1.76609 1.60945 0 8.89219 0 2065 1 -466 18.2428 35.3042 18.2932 3.21381 1.20835 -0.629861 0 8.89219 0 2065 1 -467 22.0834 40.7356 18.2932 -0.558027 -3.96167 0.112034 0 8.89219 0 2065 1 -468 16.3225 40.7356 14.9672 -5.1657 0.376213 -2.62533 0 8.89219 0 2065 1 -469 12.4819 35.3042 21.6193 0.154131 -0.372047 -3.97531 0 8.89219 0 2065 1 -470 18.2428 35.3042 24.9453 2.58062 -3.9257 2.54825 0 8.89219 0 2065 1 -471 22.0834 40.7356 24.9453 4.56987 -3.01639 -1.23502 0 8.89219 0 2065 1 -472 16.3225 40.7356 21.6193 -2.87356 -3.17139 3.09358 0 8.89219 0 2065 1 -473 12.4819 35.3042 28.2714 1.72683 -1.50128 -1.07212 0 8.89219 0 2065 1 -474 18.2428 35.3042 31.5974 -6.92274 1.89168 -0.582625 0 8.89219 0 2065 1 -475 22.0834 40.7356 31.5974 -1.18387 0.312629 -2.93236 0 8.89219 0 2065 1 -476 16.3225 40.7356 28.2714 0.109709 -1.2709 7.27129 0 8.89219 0 2065 1 -477 12.4819 35.3042 34.9235 -2.93039 3.22824 -1.48281 0 8.89219 0 2065 1 -478 18.2428 35.3042 38.2495 3.38279 -4.89464 -4.02809 0 8.89219 0 2065 1 -479 22.0834 40.7356 38.2495 -4.68505 2.49401 -1.65262 0 8.89219 0 2065 1 -480 16.3225 40.7356 34.9235 -1.59768 -1.14745 2.24914 0 8.89219 0 2065 1 -481 24.0037 35.3042 1.66302 2.27856 -2.52444 3.49267 0 8.89219 0 2065 1 -482 29.7645 35.3042 4.98907 -0.0791767 0.888117 0.354561 0 8.89219 0 2065 1 -483 33.6051 40.7356 4.98907 -0.234907 2.73985 3.49403 0 8.89219 0 2065 1 -484 27.8442 40.7356 1.66302 -0.205413 -1.75325 -1.04669 0 8.89219 0 2065 1 -485 24.0037 35.3042 8.31511 2.42206 -0.22144 -0.874879 0 8.89219 0 2065 1 -486 29.7645 35.3042 11.6412 1.75402 1.1149 0.809081 0 8.89219 0 2065 1 -487 33.6051 40.7356 11.6412 -0.84329 3.60663 0.270875 0 8.89219 0 2065 1 -488 27.8442 40.7356 8.31511 -0.776351 -2.015 5.5869 0 8.89219 0 2065 1 -489 24.0037 35.3042 14.9672 -2.37984 4.07276 -0.0187876 0 8.89219 0 2065 1 -490 29.7645 35.3042 18.2932 -3.73377 1.32964 -0.998843 0 8.89219 0 2065 1 -491 33.6051 40.7356 18.2932 -2.94136 2.37843 1.11015 0 8.89219 0 2065 1 -492 27.8442 40.7356 14.9672 -3.49711 5.91428 -1.42226 0 8.89219 0 2065 1 -493 24.0037 35.3042 21.6193 0.0235562 -3.55444 -0.769999 0 8.89219 0 2065 1 -494 29.7645 35.3042 24.9453 1.70278 -6.51227 -0.67312 0 8.89219 0 2065 1 -495 33.6051 40.7356 24.9453 5.43207 0.887171 -1.49817 0 8.89219 0 2065 1 -496 27.8442 40.7356 21.6193 2.838 -1.7416 0.133303 0 8.89219 0 2065 1 -497 24.0037 35.3042 28.2714 3.16958 -0.837389 2.98 0 8.89219 0 2065 1 -498 29.7645 35.3042 31.5974 -3.00574 3.7642 1.97552 0 8.89219 0 2065 1 -499 33.6051 40.7356 31.5974 5.56019 0.334068 3.27782 0 8.89219 0 2065 1 -500 27.8442 40.7356 28.2714 -4.35416 3.3414 -0.231936 0 8.89219 0 2065 1 -501 24.0037 35.3042 34.9235 0.622722 -3.05065 -0.526834 0 8.89219 0 2065 1 -502 29.7645 35.3042 38.2495 -3.69737 5.48725 2.64814 0 8.89219 0 2065 1 -503 33.6051 40.7356 38.2495 0.752118 -3.58971 3.08586 0 8.89219 0 2065 1 -504 27.8442 40.7356 34.9235 0.911 1.20775 -0.542528 0 8.89219 0 2065 1 -505 35.5254 35.3042 1.66302 1.5634 3.45188 2.65826 0 8.89219 0 2065 1 -506 41.2863 35.3042 4.98907 1.92648 1.15788 2.74408 0 8.89219 0 2065 1 -507 45.1269 40.7356 4.98907 -0.0334926 3.46204 2.57357 0 8.89219 0 2065 1 -508 39.366 40.7356 1.66302 2.24398 11.3835 0.703636 0 8.89219 0 2065 1 -509 35.5254 35.3042 8.31511 3.82256 -0.0552572 -2.99066 0 8.89219 0 2065 1 -510 41.2863 35.3042 11.6412 0.198218 -0.946528 -1.67696 0 8.89219 0 2065 1 -511 45.1269 40.7356 11.6412 -0.084064 1.16454 -4.63565 0 8.89219 0 2065 1 -512 39.366 40.7356 8.31511 -0.0913782 -2.68818 -4.06912 0 8.89219 0 2065 1 -513 35.5254 35.3042 14.9672 2.76782 3.4404 -2.8943 0 8.89219 0 2065 1 -514 41.2863 35.3042 18.2932 -0.958132 -2.30054 0.843418 0 8.89219 0 2065 1 -515 45.1269 40.7356 18.2932 1.25496 -0.841226 0.244783 0 8.89219 0 2065 1 -516 39.366 40.7356 14.9672 3.60451 1.12499 -1.24346 0 8.89219 0 2065 1 -517 35.5254 35.3042 21.6193 1.56571 -1.67002 2.75391 0 8.89219 0 2065 1 -518 41.2863 35.3042 24.9453 0.684894 -2.29054 1.06362 0 8.89219 0 2065 1 -519 45.1269 40.7356 24.9453 2.89445 1.27727 -4.16876 0 8.89219 0 2065 1 -520 39.366 40.7356 21.6193 -1.90445 -1.31429 1.4792 0 8.89219 0 2065 1 -521 35.5254 35.3042 28.2714 0.419016 1.28003 1.2709 0 8.89219 0 2065 1 -522 41.2863 35.3042 31.5974 1.97067 -0.676433 4.11989 0 8.89219 0 2065 1 -523 45.1269 40.7356 31.5974 2.19885 -2.67936 -2.77524 0 8.89219 0 2065 1 -524 39.366 40.7356 28.2714 -1.32295 -1.21054 3.63807 0 8.89219 0 2065 1 -525 35.5254 35.3042 34.9235 1.88499 1.95988 -2.97405 0 8.89219 0 2065 1 -526 41.2863 35.3042 38.2495 -2.17521 -3.12426 1.49141 0 8.89219 0 2065 1 -527 45.1269 40.7356 38.2495 2.03271 -0.0324381 3.68568 0 8.89219 0 2065 1 -528 39.366 40.7356 34.9235 4.12322 -1.98497 5.39639 0 8.89219 0 2065 1 -529 47.0472 35.3042 1.66302 2.06457 2.60897 -2.2871 0 8.89219 0 2065 1 -530 52.8081 35.3042 4.98907 -2.30523 2.57774 -2.20976 0 8.89219 0 2065 1 -531 56.6486 40.7356 4.98907 2.55212 3.0117 -3.79848 0 8.89219 0 2065 1 -532 50.8878 40.7356 1.66302 3.56463 -1.42064 -1.66697 0 8.89219 0 2065 1 -533 47.0472 35.3042 8.31511 -2.20921 -4.34284 2.88255 0 8.89219 0 2065 1 -534 52.8081 35.3042 11.6412 0.077811 2.32954 -1.3554 0 8.89219 0 2065 1 -535 56.6486 40.7356 11.6412 -5.83138 6.02477 2.35022 0 8.89219 0 2065 1 -536 50.8878 40.7356 8.31511 2.04255 2.37568 -2.9206 0 8.89219 0 2065 1 -537 47.0472 35.3042 14.9672 1.11983 -4.01481 -0.206635 0 8.89219 0 2065 1 -538 52.8081 35.3042 18.2932 -0.932045 -0.877674 -0.925307 0 8.89219 0 2065 1 -539 56.6486 40.7356 18.2932 -2.86649 2.94392 0.531182 0 8.89219 0 2065 1 -540 50.8878 40.7356 14.9672 1.58989 0.806567 3.20783 0 8.89219 0 2065 1 -541 47.0472 35.3042 21.6193 6.26273 3.88382 -6.00706 0 8.89219 0 2065 1 -542 52.8081 35.3042 24.9453 1.41716 0.680093 2.67905 0 8.89219 0 2065 1 -543 56.6486 40.7356 24.9453 -1.04206 -2.60134 -2.72414 0 8.89219 0 2065 1 -544 50.8878 40.7356 21.6193 0.255629 -3.62442 -0.0576633 0 8.89219 0 2065 1 -545 47.0472 35.3042 28.2714 -2.22758 -0.717701 -0.478292 0 8.89219 0 2065 1 -546 52.8081 35.3042 31.5974 -1.13716 1.53344 -1.35515 0 8.89219 0 2065 1 -547 56.6486 40.7356 31.5974 -0.146401 1.26583 -0.0899997 0 8.89219 0 2065 1 -548 50.8878 40.7356 28.2714 0.264779 0.910532 3.82451 0 8.89219 0 2065 1 -549 47.0472 35.3042 34.9235 -5.85609 0.969859 2.07605 0 8.89219 0 2065 1 -550 52.8081 35.3042 38.2495 -1.63137 7.31968 2.27954 0 8.89219 0 2065 1 -551 56.6486 40.7356 38.2495 -4.34429 -0.719535 -1.1339 0 8.89219 0 2065 1 -552 50.8878 40.7356 34.9235 0.687938 -1.05567 -3.72239 0 8.89219 0 2065 1 -553 58.5689 35.3042 1.66302 -5.71414 3.1055 -0.38137 0 8.89219 0 2065 1 -554 64.3298 35.3042 4.98907 2.07169 -0.266632 -1.98913 0 8.89219 0 2065 1 -555 68.1704 40.7356 4.98907 0.289717 0.158674 5.53884 0 8.89219 0 2065 1 -556 62.4095 40.7356 1.66302 -2.37423 1.50425 -2.62374 0 8.89219 0 2065 1 -557 58.5689 35.3042 8.31511 -1.54757 -1.66098 -7.27316 0 8.89219 0 2065 1 -558 64.3298 35.3042 11.6412 3.86983 -0.337033 5.24749 0 8.89219 0 2065 1 -559 68.1704 40.7356 11.6412 -0.851236 3.15786 3.70203 0 8.89219 0 2065 1 -560 62.4095 40.7356 8.31511 -2.39465 -0.902533 1.44676 0 8.89219 0 2065 1 -561 58.5689 35.3042 14.9672 1.52976 -1.16986 -2.67427 0 8.89219 0 2065 1 -562 64.3298 35.3042 18.2932 -0.369777 2.01298 0.203178 0 8.89219 0 2065 1 -563 68.1704 40.7356 18.2932 0.332937 -2.14304 -2.5058 0 8.89219 0 2065 1 -564 62.4095 40.7356 14.9672 -3.07784 -4.1759 -5.99775 0 8.89219 0 2065 1 -565 58.5689 35.3042 21.6193 3.15508 -0.0540086 -1.88334 0 8.89219 0 2065 1 -566 64.3298 35.3042 24.9453 -2.08031 5.59469 4.11491 0 8.89219 0 2065 1 -567 68.1704 40.7356 24.9453 -3.25145 -0.194073 0.912587 0 8.89219 0 2065 1 -568 62.4095 40.7356 21.6193 -0.140188 3.98775 -3.55 0 8.89219 0 2065 1 -569 58.5689 35.3042 28.2714 -3.37846 -0.144667 -3.71924 0 8.89219 0 2065 1 -570 64.3298 35.3042 31.5974 0.31682 1.54282 4.80642 0 8.89219 0 2065 1 -571 68.1704 40.7356 31.5974 -3.3116 2.27169 -3.36609 0 8.89219 0 2065 1 -572 62.4095 40.7356 28.2714 -0.702636 -2.16927 -1.82828 0 8.89219 0 2065 1 -573 58.5689 35.3042 34.9235 1.93574 0.931102 -0.163166 0 8.89219 0 2065 1 -574 64.3298 35.3042 38.2495 -0.355648 2.22395 3.20373 0 8.89219 0 2065 1 -575 68.1704 40.7356 38.2495 2.69369 -3.68882 -0.0354237 0 8.89219 0 2065 1 -576 62.4095 40.7356 34.9235 3.5726 0.629486 -0.89323 0 8.89219 0 2065 1 -577 0.960146 46.167 1.66302 1.06864 -2.48478 -0.0252443 0 8.89219 0 2065 1 -578 6.72103 46.167 4.98907 -3.09616 3.2648 -3.69433 0 8.89219 0 2065 1 -579 10.5616 51.5984 4.98907 -1.04807 -0.881239 -4.73335 0 8.89219 0 2065 1 -580 4.80073 51.5984 1.66302 -0.682834 0.218229 -7.8745 0 8.89219 0 2065 1 -581 0.960146 46.167 8.31511 0.141782 -5.10268 0.559901 0 8.89219 0 2065 1 -582 6.72103 46.167 11.6412 1.48571 8.56532 -2.1744 0 8.89219 0 2065 1 -583 10.5616 51.5984 11.6412 -3.33914 -4.93344 1.56963 0 8.89219 0 2065 1 -584 4.80073 51.5984 8.31511 2.76196 -1.27434 0.983857 0 8.89219 0 2065 1 -585 0.960146 46.167 14.9672 -1.11701 -4.90301 2.84482 0 8.89219 0 2065 1 -586 6.72103 46.167 18.2932 2.73286 -0.783254 -1.29964 0 8.89219 0 2065 1 -587 10.5616 51.5984 18.2932 -3.08131 1.47496 -2.54605 0 8.89219 0 2065 1 -588 4.80073 51.5984 14.9672 6.1047 -2.03357 -2.19596 0 8.89219 0 2065 1 -589 0.960146 46.167 21.6193 5.75967 5.65047 1.08527 0 8.89219 0 2065 1 -590 6.72103 46.167 24.9453 2.68142 -1.25365 1.09426 0 8.89219 0 2065 1 -591 10.5616 51.5984 24.9453 -1.80429 7.01789 -0.741949 0 8.89219 0 2065 1 -592 4.80073 51.5984 21.6193 2.42252 2.48025 -2.68029 0 8.89219 0 2065 1 -593 0.960146 46.167 28.2714 2.34868 2.03991 1.26244 0 8.89219 0 2065 1 -594 6.72103 46.167 31.5974 -1.32905 -3.79909 1.21263 0 8.89219 0 2065 1 -595 10.5616 51.5984 31.5974 1.22748 4.07753 4.83712 0 8.89219 0 2065 1 -596 4.80073 51.5984 28.2714 -1.44285 3.09033 -2.15745 0 8.89219 0 2065 1 -597 0.960146 46.167 34.9235 -0.592165 0.41218 -3.15878 0 8.89219 0 2065 1 -598 6.72103 46.167 38.2495 0.346694 -4.89651 -3.08445 0 8.89219 0 2065 1 -599 10.5616 51.5984 38.2495 -4.21466 -0.867966 -2.17627 0 8.89219 0 2065 1 -600 4.80073 51.5984 34.9235 -5.42999 -4.86953 -1.06956 0 8.89219 0 2065 1 -601 12.4819 46.167 1.66302 1.66481 2.19067 -3.94666 0 8.89219 0 2065 1 -602 18.2428 46.167 4.98907 -0.471353 -2.02119 -4.35801 0 8.89219 0 2065 1 -603 22.0834 51.5984 4.98907 -4.16211 2.38159 1.50923 0 8.89219 0 2065 1 -604 16.3225 51.5984 1.66302 0.307308 -1.71966 -0.0153012 0 8.89219 0 2065 1 -605 12.4819 46.167 8.31511 2.34233 0.674303 -1.62567 0 8.89219 0 2065 1 -606 18.2428 46.167 11.6412 -0.509288 3.2675 0.408324 0 8.89219 0 2065 1 -607 22.0834 51.5984 11.6412 0.0426332 -0.0341124 -4.17649 0 8.89219 0 2065 1 -608 16.3225 51.5984 8.31511 -1.29294 -0.516086 -5.31348 0 8.89219 0 2065 1 -609 12.4819 46.167 14.9672 4.17033 3.80699 -3.14823 0 8.89219 0 2065 1 -610 18.2428 46.167 18.2932 -2.66381 -9.8245 1.85883 0 8.89219 0 2065 1 -611 22.0834 51.5984 18.2932 -3.11909 4.73315 -0.302114 0 8.89219 0 2065 1 -612 16.3225 51.5984 14.9672 1.84469 -3.42136 -0.0188265 0 8.89219 0 2065 1 -613 12.4819 46.167 21.6193 0.782275 -3.18777 1.38392 0 8.89219 0 2065 1 -614 18.2428 46.167 24.9453 -0.647011 -4.67225 8.29406 0 8.89219 0 2065 1 -615 22.0834 51.5984 24.9453 -0.0733342 -2.15827 -7.00055 0 8.89219 0 2065 1 -616 16.3225 51.5984 21.6193 -0.621981 2.08373 2.94285 0 8.89219 0 2065 1 -617 12.4819 46.167 28.2714 -4.31777 0.988315 -1.47401 0 8.89219 0 2065 1 -618 18.2428 46.167 31.5974 -0.307714 2.58455 -6.18053 0 8.89219 0 2065 1 -619 22.0834 51.5984 31.5974 -3.75327 1.35712 3.20146 0 8.89219 0 2065 1 -620 16.3225 51.5984 28.2714 -2.02757 1.28705 0.00379258 0 8.89219 0 2065 1 -621 12.4819 46.167 34.9235 0.42412 1.80976 -0.422817 0 8.89219 0 2065 1 -622 18.2428 46.167 38.2495 1.83161 -0.0971975 5.28023 0 8.89219 0 2065 1 -623 22.0834 51.5984 38.2495 -0.959139 -1.28096 4.09203 0 8.89219 0 2065 1 -624 16.3225 51.5984 34.9235 1.09468 -0.271021 0.994698 0 8.89219 0 2065 1 -625 24.0037 46.167 1.66302 0.164448 -4.50093 0.288146 0 8.89219 0 2065 1 -626 29.7645 46.167 4.98907 -1.96101 4.74967 1.73763 0 8.89219 0 2065 1 -627 33.6051 51.5984 4.98907 1.75757 -1.08883 0.862027 0 8.89219 0 2065 1 -628 27.8442 51.5984 1.66302 -1.73546 -2.99636 -3.0571 0 8.89219 0 2065 1 -629 24.0037 46.167 8.31511 1.37927 0.289633 1.54402 0 8.89219 0 2065 1 -630 29.7645 46.167 11.6412 -2.72305 -0.682552 -4.45941 0 8.89219 0 2065 1 -631 33.6051 51.5984 11.6412 -5.29763 -2.57012 2.37807 0 8.89219 0 2065 1 -632 27.8442 51.5984 8.31511 -4.04191 -1.91777 5.49996 0 8.89219 0 2065 1 -633 24.0037 46.167 14.9672 1.48865 1.40542 1.33492 0 8.89219 0 2065 1 -634 29.7645 46.167 18.2932 3.65892 4.55936 1.84 0 8.89219 0 2065 1 -635 33.6051 51.5984 18.2932 -0.348679 -0.274749 1.17219 0 8.89219 0 2065 1 -636 27.8442 51.5984 14.9672 -0.170628 1.37387 -0.985926 0 8.89219 0 2065 1 -637 24.0037 46.167 21.6193 -1.35891 0.400748 -0.254296 0 8.89219 0 2065 1 -638 29.7645 46.167 24.9453 -5.49153 -0.938434 2.71296 0 8.89219 0 2065 1 -639 33.6051 51.5984 24.9453 -0.93106 -2.62815 -2.86322 0 8.89219 0 2065 1 -640 27.8442 51.5984 21.6193 1.1126 3.2061 5.53411 0 8.89219 0 2065 1 -641 24.0037 46.167 28.2714 -3.05612 1.95734 -0.915724 0 8.89219 0 2065 1 -642 29.7645 46.167 31.5974 0.771433 2.98743 2.26567 0 8.89219 0 2065 1 -643 33.6051 51.5984 31.5974 -4.55005 1.94439 -1.8627 0 8.89219 0 2065 1 -644 27.8442 51.5984 28.2714 -0.700946 -4.71883 -0.760104 0 8.89219 0 2065 1 -645 24.0037 46.167 34.9235 -2.74653 3.43575 2.41105 0 8.89219 0 2065 1 -646 29.7645 46.167 38.2495 5.38155 -0.891599 0.855522 0 8.89219 0 2065 1 -647 33.6051 51.5984 38.2495 0.405849 0.383969 3.35629 0 8.89219 0 2065 1 -648 27.8442 51.5984 34.9235 -4.97526 0.768364 -0.824411 0 8.89219 0 2065 1 -649 35.5254 46.167 1.66302 -2.24118 1.45793 0.960945 0 8.89219 0 2065 1 -650 41.2863 46.167 4.98907 -2.89164 3.39313 0.647227 0 8.89219 0 2065 1 -651 45.1269 51.5984 4.98907 1.85829 -2.30711 1.4218 0 8.89219 0 2065 1 -652 39.366 51.5984 1.66302 -0.635841 -0.529715 1.20541 0 8.89219 0 2065 1 -653 35.5254 46.167 8.31511 -1.26924 -6.19822 -2.29267 0 8.89219 0 2065 1 -654 41.2863 46.167 11.6412 -2.1597 0.20684 -1.41464 0 8.89219 0 2065 1 -655 45.1269 51.5984 11.6412 0.18178 0.0501906 -1.24158 0 8.89219 0 2065 1 -656 39.366 51.5984 8.31511 3.61178 0.856364 0.303643 0 8.89219 0 2065 1 -657 35.5254 46.167 14.9672 1.48052 1.04079 4.59582 0 8.89219 0 2065 1 -658 41.2863 46.167 18.2932 -1.42829 0.566901 -0.482007 0 8.89219 0 2065 1 -659 45.1269 51.5984 18.2932 1.76259 0.209122 -3.57306 0 8.89219 0 2065 1 -660 39.366 51.5984 14.9672 4.02403 4.18454 0.25194 0 8.89219 0 2065 1 -661 35.5254 46.167 21.6193 1.18977 -1.12518 2.01433 0 8.89219 0 2065 1 -662 41.2863 46.167 24.9453 0.296464 -2.25225 0.641654 0 8.89219 0 2065 1 -663 45.1269 51.5984 24.9453 1.77359 -0.826887 1.88026 0 8.89219 0 2065 1 -664 39.366 51.5984 21.6193 2.36403 0.907476 1.07157 0 8.89219 0 2065 1 -665 35.5254 46.167 28.2714 2.06539 3.22895 2.17205 0 8.89219 0 2065 1 -666 41.2863 46.167 31.5974 2.19322 -1.35772 0.291498 0 8.89219 0 2065 1 -667 45.1269 51.5984 31.5974 -0.210835 -0.823996 3.14343 0 8.89219 0 2065 1 -668 39.366 51.5984 28.2714 0.862205 1.04693 -6.95927 0 8.89219 0 2065 1 -669 35.5254 46.167 34.9235 2.38845 0.744881 0.355175 0 8.89219 0 2065 1 -670 41.2863 46.167 38.2495 -1.65232 -2.44975 -0.463753 0 8.89219 0 2065 1 -671 45.1269 51.5984 38.2495 -2.20553 -2.68009 -5.94092 0 8.89219 0 2065 1 -672 39.366 51.5984 34.9235 -1.47644 1.50923 3.23878 0 8.89219 0 2065 1 -673 47.0472 46.167 1.66302 -0.837539 1.33635 5.58051 0 8.89219 0 2065 1 -674 52.8081 46.167 4.98907 6.78493 -7.78212 -2.17456 0 8.89219 0 2065 1 -675 56.6486 51.5984 4.98907 -0.110727 -0.943805 1.92048 0 8.89219 0 2065 1 -676 50.8878 51.5984 1.66302 -0.0643159 2.72673 -1.05109 0 8.89219 0 2065 1 -677 47.0472 46.167 8.31511 -2.77297 1.23985 0.331571 0 8.89219 0 2065 1 -678 52.8081 46.167 11.6412 1.16778 2.91637 -1.74241 0 8.89219 0 2065 1 -679 56.6486 51.5984 11.6412 -0.471097 1.98175 -3.26006 0 8.89219 0 2065 1 -680 50.8878 51.5984 8.31511 -0.892292 3.04316 2.77429 0 8.89219 0 2065 1 -681 47.0472 46.167 14.9672 0.955781 1.53131 -0.339368 0 8.89219 0 2065 1 -682 52.8081 46.167 18.2932 -4.16052 0.105939 -0.354224 0 8.89219 0 2065 1 -683 56.6486 51.5984 18.2932 -1.98839 -4.27674 -4.95448 0 8.89219 0 2065 1 -684 50.8878 51.5984 14.9672 2.65167 1.15978 0.424583 0 8.89219 0 2065 1 -685 47.0472 46.167 21.6193 2.30615 4.47488 -1.33044 0 8.89219 0 2065 1 -686 52.8081 46.167 24.9453 -1.79821 -0.350616 -0.272996 0 8.89219 0 2065 1 -687 56.6486 51.5984 24.9453 -2.20576 0.607216 -0.572456 0 8.89219 0 2065 1 -688 50.8878 51.5984 21.6193 0.95801 -2.45252 -2.04442 0 8.89219 0 2065 1 -689 47.0472 46.167 28.2714 0.35848 -3.76716 -2.30881 0 8.89219 0 2065 1 -690 52.8081 46.167 31.5974 -1.56278 -1.39868 3.54322 0 8.89219 0 2065 1 -691 56.6486 51.5984 31.5974 3.55 -2.75163 8.92098 0 8.89219 0 2065 1 -692 50.8878 51.5984 28.2714 2.9533 -3.53436 1.08542 0 8.89219 0 2065 1 -693 47.0472 46.167 34.9235 2.14304 1.16068 -4.44043 0 8.89219 0 2065 1 -694 52.8081 46.167 38.2495 -2.80125 4.67128 1.32749 0 8.89219 0 2065 1 -695 56.6486 51.5984 38.2495 -0.989341 -1.09651 0.111219 0 8.89219 0 2065 1 -696 50.8878 51.5984 34.9235 3.04835 -4.72408 1.99516 0 8.89219 0 2065 1 -697 58.5689 46.167 1.66302 -0.691299 -0.773386 1.71283 0 8.89219 0 2065 1 -698 64.3298 46.167 4.98907 -0.370441 -1.6646 -1.15363 0 8.89219 0 2065 1 -699 68.1704 51.5984 4.98907 -0.0998398 -0.0815564 1.14435 0 8.89219 0 2065 1 -700 62.4095 51.5984 1.66302 8.78969 1.71818 -1.18043 0 8.89219 0 2065 1 -701 58.5689 46.167 8.31511 -4.43389 -3.72353 -0.596926 0 8.89219 0 2065 1 -702 64.3298 46.167 11.6412 -1.38894 -1.02781 -0.097071 0 8.89219 0 2065 1 -703 68.1704 51.5984 11.6412 -2.79111 0.892099 -2.46642 0 8.89219 0 2065 1 -704 62.4095 51.5984 8.31511 0.733568 -0.903609 0.393541 0 8.89219 0 2065 1 -705 58.5689 46.167 14.9672 -5.46119 -0.685749 3.69613 0 8.89219 0 2065 1 -706 64.3298 46.167 18.2932 0.986356 -1.6456 -6.86098 0 8.89219 0 2065 1 -707 68.1704 51.5984 18.2932 1.55544 3.15087 1.61601 0 8.89219 0 2065 1 -708 62.4095 51.5984 14.9672 -4.14042 -2.36872 -3.08397 0 8.89219 0 2065 1 -709 58.5689 46.167 21.6193 -3.89244 -5.67867 1.70925 0 8.89219 0 2065 1 -710 64.3298 46.167 24.9453 -1.14543 -1.33648 7.09546 0 8.89219 0 2065 1 -711 68.1704 51.5984 24.9453 -0.58517 0.650552 -2.99761 0 8.89219 0 2065 1 -712 62.4095 51.5984 21.6193 2.76176 -1.36428 2.77627 0 8.89219 0 2065 1 -713 58.5689 46.167 28.2714 -3.2103 -2.00813 5.3375 0 8.89219 0 2065 1 -714 64.3298 46.167 31.5974 2.28446 -1.48123 0.499502 0 8.89219 0 2065 1 -715 68.1704 51.5984 31.5974 3.54785 -2.22888 -0.145496 0 8.89219 0 2065 1 -716 62.4095 51.5984 28.2714 1.7086 -2.83711 -1.85817 0 8.89219 0 2065 1 -717 58.5689 46.167 34.9235 -0.479766 -1.80657 3.112 0 8.89219 0 2065 1 -718 64.3298 46.167 38.2495 1.81882 -0.199438 -1.06466 0 8.89219 0 2065 1 -719 68.1704 51.5984 38.2495 -3.79681 4.56077 -0.35774 0 8.89219 0 2065 1 -720 62.4095 51.5984 34.9235 0.522622 -0.00261601 3.15612 0 8.89219 0 2065 1 -721 0.960146 57.0298 1.66302 0.276356 2.35706 3.08093 0 8.89219 0 2065 1 -722 6.72103 57.0298 4.98907 -1.61442 3.93347 -2.83591 0 8.89219 0 2065 1 -723 10.5616 62.4612 4.98907 -2.49851 -1.95035 -4.50322 0 8.89219 0 2065 1 -724 4.80073 62.4612 1.66302 1.8071 -3.84557 -5.34204 0 8.89219 0 2065 1 -725 0.960146 57.0298 8.31511 0.94033 1.54587 3.80685 0 8.89219 0 2065 1 -726 6.72103 57.0298 11.6412 2.28657 3.04283 4.07631 0 8.89219 0 2065 1 -727 10.5616 62.4612 11.6412 -0.30264 -0.938831 -0.0911923 0 8.89219 0 2065 1 -728 4.80073 62.4612 8.31511 -0.482593 0.255117 0.453091 0 8.89219 0 2065 1 -729 0.960146 57.0298 14.9672 1.19928 0.112156 0.353007 0 8.89219 0 2065 1 -730 6.72103 57.0298 18.2932 -1.83158 -0.293335 -2.53928 0 8.89219 0 2065 1 -731 10.5616 62.4612 18.2932 0.806222 2.56386 -2.95043 0 8.89219 0 2065 1 -732 4.80073 62.4612 14.9672 -0.0899935 1.43607 0.603434 0 8.89219 0 2065 1 -733 0.960146 57.0298 21.6193 5.14534 -1.94734 1.47316 0 8.89219 0 2065 1 -734 6.72103 57.0298 24.9453 3.76883 -0.0620572 4.85959 0 8.89219 0 2065 1 -735 10.5616 62.4612 24.9453 -1.06788 3.48407 0.686795 0 8.89219 0 2065 1 -736 4.80073 62.4612 21.6193 -3.95359 -2.58382 0.770974 0 8.89219 0 2065 1 -737 0.960146 57.0298 28.2714 -0.471805 -1.80334 -1.27284 0 8.89219 0 2065 1 -738 6.72103 57.0298 31.5974 -1.77032 -6.33538 -0.395822 0 8.89219 0 2065 1 -739 10.5616 62.4612 31.5974 -0.455656 -2.40215 2.82083 0 8.89219 0 2065 1 -740 4.80073 62.4612 28.2714 3.14566 -2.4223 2.71231 0 8.89219 0 2065 1 -741 0.960146 57.0298 34.9235 0.557008 -0.28651 -0.115942 0 8.89219 0 2065 1 -742 6.72103 57.0298 38.2495 3.09973 2.05958 0.383479 0 8.89219 0 2065 1 -743 10.5616 62.4612 38.2495 0.908561 1.3796 4.02639 0 8.89219 0 2065 1 -744 4.80073 62.4612 34.9235 0.631313 0.552729 0.053807 0 8.89219 0 2065 1 -745 12.4819 57.0298 1.66302 2.52815 -1.44393 2.79676 0 8.89219 0 2065 1 -746 18.2428 57.0298 4.98907 -2.1346 1.46036 2.21629 0 8.89219 0 2065 1 -747 22.0834 62.4612 4.98907 -6.72518 -2.44187 -0.120563 0 8.89219 0 2065 1 -748 16.3225 62.4612 1.66302 4.65073 4.37659 -2.67546 0 8.89219 0 2065 1 -749 12.4819 57.0298 8.31511 -0.88122 1.58574 4.21259 0 8.89219 0 2065 1 -750 18.2428 57.0298 11.6412 0.287517 4.91358 1.71304 0 8.89219 0 2065 1 -751 22.0834 62.4612 11.6412 -1.75304 -0.0959876 -0.0851651 0 8.89219 0 2065 1 -752 16.3225 62.4612 8.31511 3.84069 0.836482 4.88063 0 8.89219 0 2065 1 -753 12.4819 57.0298 14.9672 -0.712451 1.86033 0.509491 0 8.89219 0 2065 1 -754 18.2428 57.0298 18.2932 -1.55391 -4.50431 -4.88497 0 8.89219 0 2065 1 -755 22.0834 62.4612 18.2932 1.04544 3.34927 1.13323 0 8.89219 0 2065 1 -756 16.3225 62.4612 14.9672 4.11618 -4.83036 -0.0719666 0 8.89219 0 2065 1 -757 12.4819 57.0298 21.6193 -1.35255 -1.55736 -1.65344 0 8.89219 0 2065 1 -758 18.2428 57.0298 24.9453 -3.3494 -3.76842 -1.1075 0 8.89219 0 2065 1 -759 22.0834 62.4612 24.9453 1.92973 -2.53147 3.39984 0 8.89219 0 2065 1 -760 16.3225 62.4612 21.6193 1.76226 1.00015 2.84556 0 8.89219 0 2065 1 -761 12.4819 57.0298 28.2714 -0.279219 -2.2367 0.783307 0 8.89219 0 2065 1 -762 18.2428 57.0298 31.5974 1.65791 -4.24406 -5.06996 0 8.89219 0 2065 1 -763 22.0834 62.4612 31.5974 0.36209 2.54747 4.76773 0 8.89219 0 2065 1 -764 16.3225 62.4612 28.2714 -4.72097 2.08226 4.09533 0 8.89219 0 2065 1 -765 12.4819 57.0298 34.9235 0.539597 -5.36024 -4.73585 0 8.89219 0 2065 1 -766 18.2428 57.0298 38.2495 2.88877 -1.6934 0.00979421 0 8.89219 0 2065 1 -767 22.0834 62.4612 38.2495 0.133345 0.959656 1.35536 0 8.89219 0 2065 1 -768 16.3225 62.4612 34.9235 3.01272 -0.206701 -1.03813 0 8.89219 0 2065 1 -769 24.0037 57.0298 1.66302 1.25989 0.56505 -1.12977 0 8.89219 0 2065 1 -770 29.7645 57.0298 4.98907 -0.242455 -6.96755 -2.4374 0 8.89219 0 2065 1 -771 33.6051 62.4612 4.98907 -3.10142 0.468511 1.16799 0 8.89219 0 2065 1 -772 27.8442 62.4612 1.66302 -0.582012 -0.48599 4.60689 0 8.89219 0 2065 1 -773 24.0037 57.0298 8.31511 -0.203787 1.4035 -2.3689 0 8.89219 0 2065 1 -774 29.7645 57.0298 11.6412 3.54337 2.22723 -3.70448 0 8.89219 0 2065 1 -775 33.6051 62.4612 11.6412 -3.44735 2.97886 6.80949 0 8.89219 0 2065 1 -776 27.8442 62.4612 8.31511 2.52803 2.36741 5.12045 0 8.89219 0 2065 1 -777 24.0037 57.0298 14.9672 -1.74223 -1.30658 -3.01695 0 8.89219 0 2065 1 -778 29.7645 57.0298 18.2932 4.02979 -2.55329 5.70332 0 8.89219 0 2065 1 -779 33.6051 62.4612 18.2932 2.99932 2.08429 0.0537729 0 8.89219 0 2065 1 -780 27.8442 62.4612 14.9672 2.96579 0.917588 0.312451 0 8.89219 0 2065 1 -781 24.0037 57.0298 21.6193 1.37521 2.69115 -0.380651 0 8.89219 0 2065 1 -782 29.7645 57.0298 24.9453 0.305628 -2.50204 -2.95355 0 8.89219 0 2065 1 -783 33.6051 62.4612 24.9453 -2.9193 0.118009 4.46752 0 8.89219 0 2065 1 -784 27.8442 62.4612 21.6193 3.71038 -1.42451 -4.29142 0 8.89219 0 2065 1 -785 24.0037 57.0298 28.2714 1.46506 -2.64962 -2.71776 0 8.89219 0 2065 1 -786 29.7645 57.0298 31.5974 -1.44663 -1.18514 -0.57511 0 8.89219 0 2065 1 -787 33.6051 62.4612 31.5974 -0.272744 -4.68026 3.81032 0 8.89219 0 2065 1 -788 27.8442 62.4612 28.2714 4.35828 -3.11052 2.74774 0 8.89219 0 2065 1 -789 24.0037 57.0298 34.9235 3.91462 1.63752 -3.75921 0 8.89219 0 2065 1 -790 29.7645 57.0298 38.2495 -0.247806 1.62591 -4.99594 0 8.89219 0 2065 1 -791 33.6051 62.4612 38.2495 -0.217947 0.0911047 1.33525 0 8.89219 0 2065 1 -792 27.8442 62.4612 34.9235 -0.0479603 -0.865328 -1.45746 0 8.89219 0 2065 1 -793 35.5254 57.0298 1.66302 2.04081 -1.25646 0.102599 0 8.89219 0 2065 1 -794 41.2863 57.0298 4.98907 -0.222019 -2.24702 3.04471 0 8.89219 0 2065 1 -795 45.1269 62.4612 4.98907 1.41183 -3.68736 0.0490796 0 8.89219 0 2065 1 -796 39.366 62.4612 1.66302 -4.48361 -0.268328 -0.942678 0 8.89219 0 2065 1 -797 35.5254 57.0298 8.31511 0.42675 1.07729 -2.93636 0 8.89219 0 2065 1 -798 41.2863 57.0298 11.6412 -0.854944 -2.603 -0.248961 0 8.89219 0 2065 1 -799 45.1269 62.4612 11.6412 -0.562974 0.0945025 -2.18701 0 8.89219 0 2065 1 -800 39.366 62.4612 8.31511 -0.960604 -2.61891 1.38457 0 8.89219 0 2065 1 -801 35.5254 57.0298 14.9672 -1.02538 4.39647 2.3056 0 8.89219 0 2065 1 -802 41.2863 57.0298 18.2932 -1.14415 0.902142 -2.00121 0 8.89219 0 2065 1 -803 45.1269 62.4612 18.2932 -0.224247 -5.41664 -2.99419 0 8.89219 0 2065 1 -804 39.366 62.4612 14.9672 -1.43746 1.6388 1.78263 0 8.89219 0 2065 1 -805 35.5254 57.0298 21.6193 -5.08565 0.135148 -3.56183 0 8.89219 0 2065 1 -806 41.2863 57.0298 24.9453 2.97448 0.799976 5.1317 0 8.89219 0 2065 1 -807 45.1269 62.4612 24.9453 2.65163 0.387434 -1.33835 0 8.89219 0 2065 1 -808 39.366 62.4612 21.6193 -2.36564 -2.64623 1.50968 0 8.89219 0 2065 1 -809 35.5254 57.0298 28.2714 5.05971 3.64754 0.867145 0 8.89219 0 2065 1 -810 41.2863 57.0298 31.5974 7.51567 -0.885177 -0.339077 0 8.89219 0 2065 1 -811 45.1269 62.4612 31.5974 3.5072 -2.85205 3.39108 0 8.89219 0 2065 1 -812 39.366 62.4612 28.2714 2.01242 -2.08346 3.95381 0 8.89219 0 2065 1 -813 35.5254 57.0298 34.9235 -6.00472 1.52451 3.45716 0 8.89219 0 2065 1 -814 41.2863 57.0298 38.2495 4.13024 -0.30753 -0.0924614 0 8.89219 0 2065 1 -815 45.1269 62.4612 38.2495 -2.12626 -1.21624 -2.02668 0 8.89219 0 2065 1 -816 39.366 62.4612 34.9235 0.467121 0.753651 -7.43976 0 8.89219 0 2065 1 -817 47.0472 57.0298 1.66302 -1.15134 -0.416526 1.1596 0 8.89219 0 2065 1 -818 52.8081 57.0298 4.98907 0.773955 -1.13156 0.169552 0 8.89219 0 2065 1 -819 56.6486 62.4612 4.98907 1.94747 0.734808 -1.42597 0 8.89219 0 2065 1 -820 50.8878 62.4612 1.66302 -3.56247 -2.39041 0.349473 0 8.89219 0 2065 1 -821 47.0472 57.0298 8.31511 -2.18917 0.945978 -0.944209 0 8.89219 0 2065 1 -822 52.8081 57.0298 11.6412 1.68351 2.83296 -3.9633 0 8.89219 0 2065 1 -823 56.6486 62.4612 11.6412 2.16131 -0.0415056 4.73698 0 8.89219 0 2065 1 -824 50.8878 62.4612 8.31511 -1.51619 0.510504 -0.576115 0 8.89219 0 2065 1 -825 47.0472 57.0298 14.9672 -0.747333 -0.247405 1.04179 0 8.89219 0 2065 1 -826 52.8081 57.0298 18.2932 -0.32069 -0.957573 2.60402 0 8.89219 0 2065 1 -827 56.6486 62.4612 18.2932 4.70688 -0.680431 -4.35419 0 8.89219 0 2065 1 -828 50.8878 62.4612 14.9672 0.988456 -1.46395 -3.62828 0 8.89219 0 2065 1 -829 47.0472 57.0298 21.6193 -2.8629 2.20143 1.69173 0 8.89219 0 2065 1 -830 52.8081 57.0298 24.9453 3.01997 -0.575231 -4.40776 0 8.89219 0 2065 1 -831 56.6486 62.4612 24.9453 1.65892 0.0862338 0.169295 0 8.89219 0 2065 1 -832 50.8878 62.4612 21.6193 1.77532 1.89377 2.43293 0 8.89219 0 2065 1 -833 47.0472 57.0298 28.2714 -1.0974 4.80001 4.70687 0 8.89219 0 2065 1 -834 52.8081 57.0298 31.5974 2.0532 -3.65633 0.534271 0 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8.89219 0 2065 1 -862 64.3298 57.0298 38.2495 2.15721 -1.60528 6.71965 0 8.89219 0 2065 1 -863 68.1704 62.4612 38.2495 -3.28553 2.51582 -2.94464 0 8.89219 0 2065 1 -864 62.4095 62.4612 34.9235 1.24724 -0.667725 0.692421 0 8.89219 0 2065 1 -ITEM: TIMESTEP -1 -ITEM: NUMBER OF ATOMS -864 -ITEM: BOX BOUNDS pp pp pp -0.0000000000000000e+00 6.9130545060664147e+01 -0.0000000000000000e+00 6.5176902932690410e+01 -0.0000000000000000e+00 3.9912538800000000e+01 -ITEM: ATOMS id x y z vx vy vz c_dpdUatom[1] c_dpdUatom[2] c_dpdUatom[3] c_dpdUatom[4] c_crdx -1 0.960264 2.71904 1.66171 0.117185 3.33774 -1.30887 0.00345185 8.88458 2.20877e-21 2064.32 0.999462 -2 6.72092 2.71492 4.98641 -0.104823 -0.779804 -2.65585 0.0051692 8.90094 2.35622e-21 2068.16 0.999452 -3 10.559 8.14645 4.99041 -2.63775 -0.667551 1.34335 0.00399114 8.89039 2.26334e-21 2065.67 0.999459 -4 4.80356 8.14683 1.66456 2.83082 -0.280542 1.53993 -0.00389374 8.89683 2.25745e-21 2065.36 0.99946 -5 0.962532 2.71399 8.31432 2.38522 -1.7166 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34.925 1.14942 -0.694831 0.873522 0.000158739 8.88707 5.49807e-19 2064.35 0.998924 -ITEM: TIMESTEP -3 -ITEM: NUMBER OF ATOMS -864 -ITEM: BOX BOUNDS pp pp pp -0.0000000000000000e+00 6.9130545060664147e+01 -0.0000000000000000e+00 6.5176902932690410e+01 -0.0000000000000000e+00 3.9912538800000000e+01 -ITEM: ATOMS id x y z vx vy vz c_dpdUatom[1] c_dpdUatom[2] c_dpdUatom[3] c_dpdUatom[4] c_crdx -1 0.960704 2.72572 1.65892 0.275009 3.41757 -1.40044 -0.00259614 8.88816 1.4291e-17 2064.2 0.998389 -2 6.72021 2.71302 4.98097 -0.415515 -0.956075 -2.64736 -0.000909104 8.89852 1.51987e-17 2066.77 0.998362 -3 10.5535 8.14476 4.9933 -2.75061 -0.928885 1.3818 0.00388577 8.88363 1.44398e-17 2064.62 0.998384 -4 4.80894 8.14647 1.66797 2.65112 -0.208977 1.76747 -0.00394516 8.90113 1.48632e-17 2066.68 0.998371 -5 0.967325 2.71022 8.31302 2.40376 -1.93138 -0.61133 0.00130696 8.88899 1.46946e-17 2065.21 0.998382 -6 6.71633 2.70409 11.6357 -1.55632 -3.80791 -1.86614 0.00563519 8.91252 1.58194e-17 2071.14 0.998347 -7 10.5539 8.14635 11.6429 -2.5658 -0.346748 0.616484 -0.00185437 8.88601 1.45728e-17 2063.9 0.998381 -8 4.80386 8.15214 8.31892 1.20797 1.78566 1.28191 0.000813845 8.86622 1.36507e-17 2060.26 0.998406 -9 0.943629 2.71956 14.9563 -5.50525 1.28007 -3.68547 -0.00496872 8.89535 1.50215e-17 2065.23 0.998376 -10 6.71712 2.71598 18.3007 -1.35176 0.0300395 2.43286 0.00433242 8.90151 1.53393e-17 2068.52 0.998364 -11 10.5382 8.13946 18.2869 -7.83754 -2.58178 -2.18496 0.00430638 8.90662 1.54631e-17 2069.6 0.998355 -12 4.8017 8.14204 14.9718 0.305741 -1.87046 1.53031 0.00696018 8.87592 1.40176e-17 2063.63 0.998397 -13 0.966743 2.71258 21.6255 2.19536 -1.04671 2.0683 -0.00775503 8.89046 1.47048e-17 2063.59 0.99839 -14 6.70716 2.71326 24.944 -4.75659 -0.911504 -0.420205 -0.000859999 8.87807 1.43097e-17 2062.42 0.998395 -15 10.5688 8.15638 24.9338 2.46842 3.01512 -3.71085 -0.00414212 8.88882 1.44113e-17 2064.01 0.998392 -16 4.7944 8.14424 21.6145 -2.21599 -0.77287 -1.572 0.0021574 8.91741 1.60492e-17 2071.44 0.998346 -17 0.950351 2.72455 28.2634 -3.28672 2.96669 -2.71664 -0.0056418 8.90796 1.55154e-17 2067.77 0.99836 -18 6.72959 2.73413 31.5867 2.94919 6.17685 -3.50835 -0.00312112 8.89488 1.47344e-17 2065.52 0.998381 -19 10.5565 8.14551 31.6027 -1.70691 -0.503741 1.74584 -0.0065645 8.89223 1.46322e-17 2064.22 0.998387 -20 4.78577 8.14506 28.2849 -4.97053 -0.565488 4.53354 -0.00602402 8.90809 1.58865e-17 2067.72 0.998353 -21 0.962979 2.70743 34.9184 0.860749 -2.72418 -1.63332 0.00513963 8.89012 1.47393e-17 2066.27 0.998374 -22 6.72243 2.72636 38.2435 0.454081 3.4888 -2.07607 0.0011951 8.88715 1.45729e-17 2064.79 0.998384 -23 10.5697 8.15046 38.2572 2.66729 1.04954 2.65965 -0.00292164 8.90333 1.51025e-17 2067.36 0.99837 -24 4.81309 8.15701 34.9258 4.02787 3.30644 0.772582 0.00668919 8.89203 1.56195e-17 2067 0.998363 -25 12.4893 2.7144 1.66408 2.6463 -0.422434 0.275487 0.00367656 8.87589 1.47433e-17 2062.92 0.998387 -26 18.2506 2.7199 4.98145 2.59433 1.43321 -2.46036 0.00658469 8.90389 1.53943e-17 2069.5 0.998365 -27 22.0771 8.14651 4.98471 -1.98373 -0.170869 -1.45615 0.0029613 8.89079 1.48533e-17 2065.94 0.99838 -28 16.3173 8.1433 1.65753 -1.70053 -1.24496 -1.82531 0.0117937 8.90606 1.6148e-17 2071.07 0.998343 -29 12.4761 2.71749 8.3083 -1.93031 0.62389 -2.28274 -0.00819178 8.89481 1.44405e-17 2064.43 0.998385 -30 18.2462 2.71035 11.6578 1.15992 -1.76366 5.50353 -0.00919529 8.92525 1.53981e-17 2070.69 0.998352 -31 22.0653 8.15009 11.6408 -5.96088 1.20368 -0.126721 -0.00387564 8.88736 1.37903e-17 2063.75 0.998407 -32 16.3155 8.15081 8.31467 -2.34544 1.32932 -0.139411 -0.00366631 8.88282 1.3999e-17 2062.83 0.998399 -33 12.4786 2.70872 14.9511 -1.13476 -2.155 -5.35007 -0.00714513 8.92182 1.52441e-17 2070.39 0.998361 -34 18.2466 2.72043 18.296 1.30991 1.55761 0.918943 0.00573447 8.88893 1.44769e-17 2066.14 0.99838 -35 22.0997 8.1378 18.291 5.43004 -3.01748 -0.735552 0.010143 8.86224 1.30432e-17 2061.38 0.998429 -36 16.3191 8.17111 14.9584 -1.13134 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27.8422 8.16208 8.32952 -0.655504 4.99531 4.73146 0.00106385 8.91437 1.62961e-17 2070.56 0.998332 -57 24.0012 2.73241 14.9773 -0.776558 5.4882 3.38971 0.00807858 8.8897 1.50249e-17 2066.8 0.998369 -58 29.7709 2.71511 18.2851 2.09243 -0.321925 -2.69923 0.00372588 8.88942 1.49537e-17 2065.81 0.998375 -59 33.6163 8.1484 18.2964 3.75223 0.494098 0.938966 0.0067225 8.90076 1.53563e-17 2068.87 0.998361 -60 27.8287 8.1564 14.9776 -5.17898 3.0694 3.39231 -0.00802914 8.91788 1.55067e-17 2069.37 0.998359 -61 24.0116 2.70455 21.6111 2.63188 -3.68953 -2.82092 0.00891783 8.88358 1.51617e-17 2065.68 0.998365 -62 29.7693 2.71479 24.9476 1.77487 -0.149134 0.76214 0.00369328 8.89519 1.49219e-17 2067.03 0.998377 -63 33.5936 8.15032 24.9465 -3.88814 1.03642 0.41416 -0.00179286 8.91843 1.60435e-17 2070.82 0.998336 -64 27.8564 8.15411 21.6162 4.04943 2.27251 -0.928029 0.00841669 8.91248 1.59084e-17 2071.72 0.998349 -65 24.0084 2.71843 28.2466 1.42999 1.03346 -8.25065 0.00279792 8.89772 1.49991e-17 2067.38 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8.87403 1.40261e-17 2061.39 0.998396 -76 39.37 8.13671 1.66855 1.19496 -3.58442 1.81421 2.97343e-05 8.88467 1.44502e-17 2064.02 0.998382 -77 35.5208 2.71938 8.31847 -1.50285 1.26815 1.02575 0.000640853 8.90499 1.53834e-17 2068.47 0.998362 -78 41.2835 2.71328 11.6362 -1.00256 -0.908311 -1.56763 -0.00582454 8.88276 1.40186e-17 2062.36 0.998399 -79 45.1276 8.1544 11.6464 0.163209 2.55554 1.7849 0.000255738 8.91306 1.55778e-17 2070.11 0.998344 -80 39.3688 8.13617 8.3059 1.01294 -3.74367 -3.00544 -0.00691053 8.89552 1.451e-17 2064.85 0.99838 -81 35.5321 2.71517 14.9718 2.41432 -0.1791 1.63409 0.00291594 8.88172 1.42941e-17 2064 0.998385 -82 41.3016 2.71166 18.3025 5.0731 -1.33693 3.13915 -0.00594711 8.8985 1.46932e-17 2065.69 0.99837 -83 45.1273 8.14766 18.3098 0.201245 0.145298 5.56297 0.00330294 8.88449 1.43221e-17 2064.67 0.998385 -84 39.3587 8.15221 14.9672 -2.50297 1.83665 0.0115848 0.00614772 8.86305 1.3806e-17 2060.72 0.998401 -85 35.5292 2.70711 21.6144 1.48473 -2.83807 -1.50673 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8.9114 1.49853e-17 2069.67 0.99837 -853 58.5787 57.0334 21.6135 3.20573 1.1781 -2.06027 -0.00827263 8.88854 1.41431e-17 2063.07 0.998391 -854 64.327 57.0252 24.9396 -0.838428 -1.50218 -1.83401 -0.00485235 8.89659 1.47156e-17 2065.52 0.998374 -855 68.1679 62.4669 24.9494 -0.843613 1.85075 1.35389 -0.00692744 8.89051 1.43461e-17 2063.78 0.998389 -856 62.4184 62.4595 21.6161 2.91744 -0.606852 -1.05663 -0.00392055 8.88682 1.42624e-17 2063.63 0.998393 -857 58.5588 57.0334 28.271 -3.34577 1.1854 -0.0224399 0.00771284 8.89652 1.51807e-17 2068.18 0.998357 -858 64.3341 57.0258 31.5897 1.43551 -1.4527 -2.68301 0.000913701 8.8766 1.38379e-17 2062.48 0.998398 -859 68.1615 62.4627 31.5923 -2.86182 0.462332 -1.75908 -0.00512585 8.89213 1.39548e-17 2064.5 0.998396 -860 62.4037 62.4668 28.2756 -1.85618 2.02882 1.35579 0.00568862 8.90264 1.53219e-17 2069.05 0.998358 -861 58.574 57.025 34.9325 1.76296 -1.56466 3.00605 -0.00638024 8.90166 1.43977e-17 2066.27 0.998375 -862 64.3368 57.0249 38.2697 2.45934 -1.67951 6.69089 -0.00223205 8.86406 1.29211e-17 2059.15 0.998419 -863 68.1598 62.4688 38.2404 -3.60844 2.59669 -3.19135 -0.00432237 8.86403 1.29378e-17 2058.69 0.99842 -864 62.4131 62.4592 34.926 1.16614 -0.646852 1.00222 0.000288093 8.893 1.4095e-17 2065.84 0.998383 -ITEM: TIMESTEP -4 -ITEM: NUMBER OF ATOMS -864 -ITEM: BOX BOUNDS pp pp pp -0.0000000000000000e+00 6.9130545060664147e+01 -0.0000000000000000e+00 6.5176902932690410e+01 -0.0000000000000000e+00 3.9912538800000000e+01 -ITEM: ATOMS id x y z vx vy vz c_dpdUatom[1] c_dpdUatom[2] c_dpdUatom[3] c_dpdUatom[4] c_crdx -1 0.960887 2.72927 1.65741 0.182659 3.55443 -1.51114 0.00126639 8.88495 1.42039e-16 2064.54 0.997852 -2 6.71959 2.71208 4.97846 -0.614118 -0.939013 -2.51337 -0.00158957 8.9023 1.51883e-16 2067.63 0.997816 -3 10.5507 8.14386 4.99492 -2.86616 -0.899399 1.61993 0.0109249 8.88458 1.45037e-16 2066.52 0.997841 -4 4.81157 8.1462 1.66962 2.62395 -0.26723 1.65678 -0.00622036 8.91109 1.49507e-16 2068.51 0.997823 -5 0.969879 2.7084 8.31269 2.55453 -1.82132 -0.335572 0.00175815 8.88134 1.4536e-16 2063.88 0.997847 -6 6.71482 2.70038 11.634 -1.50885 -3.71428 -1.68487 0.00657506 8.91545 1.6018e-16 2072.17 0.997788 -7 10.5513 8.14603 11.6435 -2.62569 -0.315728 0.638493 0.00481005 8.88248 1.45179e-16 2064.77 0.997843 -8 4.80497 8.15405 8.32023 1.10754 1.90588 1.30637 0.000935841 8.86781 1.34661e-16 2060.82 0.997879 -9 0.93825 2.72072 14.9526 -5.37943 1.16275 -3.65481 -0.00067407 8.89984 1.50939e-16 2067.3 0.997831 -10 6.71575 2.71594 18.3031 -1.36717 -0.0381866 2.34556 0.00562864 8.90158 1.5426e-16 2069.01 0.997814 -11 10.5304 8.13688 18.2847 -7.75084 -2.57641 -2.16041 0.00222231 8.90409 1.54423e-16 2068.83 0.997806 -12 4.80192 8.14002 14.9733 0.219932 -2.02421 1.55297 0.00937952 8.88502 1.41458e-16 2066.28 0.997854 -13 0.968841 2.71161 21.6276 2.0981 -0.96598 2.11113 -0.0130547 8.90077 1.4675e-16 2064.86 0.997852 -14 6.70228 2.7124 24.9436 -4.88585 -0.854438 -0.395861 -0.00136525 8.88117 1.42164e-16 2063.17 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1.43731e-16 2064.68 0.997836 -851 68.1825 62.4702 18.3038 2.94987 2.39216 2.59798 0.0104826 8.89693 1.54748e-16 2069.06 0.997805 -852 62.3891 62.4557 14.9684 -5.11126 -1.39974 0.323603 -0.00367309 8.89016 1.47774e-16 2064.6 0.997832 -853 58.5821 57.0345 21.6116 3.41516 1.09625 -1.91213 -0.00422365 8.88696 1.40396e-16 2063.8 0.997856 -854 64.3262 57.0237 24.9378 -0.78376 -1.57199 -1.87322 -0.00434648 8.89124 1.45198e-16 2064.69 0.997837 -855 68.1669 62.4688 24.9506 -0.922053 1.88043 1.2779 -0.00632509 8.89087 1.4231e-16 2064.18 0.997852 -856 62.4213 62.4588 21.615 2.88894 -0.696735 -1.07153 -0.00564426 8.88161 1.40153e-16 2062.36 0.997862 -857 58.5553 57.0346 28.271 -3.45839 1.22587 0.0698729 0.00461056 8.89763 1.50506e-16 2067.96 0.99781 -858 64.3356 57.0243 31.5872 1.4687 -1.4604 -2.56484 0.00313713 8.87487 1.37564e-16 2062.79 0.997866 -859 68.1587 62.4633 31.5905 -2.79795 0.635293 -1.76548 -0.00140875 8.89212 1.4062e-16 2065.49 0.997856 -860 62.4019 62.4688 28.2771 -1.78791 1.99396 1.53441 0.00759155 8.90068 1.52909e-16 2069.24 0.997807 -861 58.5758 57.0234 34.9354 1.83607 -1.58326 2.89756 -0.00527818 8.90462 1.43624e-16 2067.34 0.997829 -862 64.3393 57.0232 38.2765 2.51949 -1.76235 6.80212 -0.00328121 8.84407 1.24981e-16 2054.86 0.997908 -863 68.1561 62.4713 38.237 -3.6346 2.53825 -3.32916 -0.0016663 8.85915 1.27585e-16 2058.42 0.9979 -864 62.4143 62.4586 34.927 1.16456 -0.602983 0.976988 0.00729834 8.89663 1.42219e-16 2068.31 0.997835 -ITEM: TIMESTEP -5 -ITEM: NUMBER OF ATOMS -864 -ITEM: BOX BOUNDS pp pp pp -0.0000000000000000e+00 6.9130545060664147e+01 -0.0000000000000000e+00 6.5176902932690410e+01 -0.0000000000000000e+00 3.9912538800000000e+01 -ITEM: ATOMS id x y z vx vy vz c_dpdUatom[1] c_dpdUatom[2] c_dpdUatom[3] c_dpdUatom[4] c_crdx -1 0.961167 2.73275 1.65574 0.279559 3.47675 -1.66169 0.00211937 8.88868 8.4746e-16 2065.72 0.997312 -2 6.71901 2.71132 4.97584 -0.586318 -0.763305 -2.61677 0.00437479 8.90702 9.1301e-16 2070.11 0.997263 -3 10.5479 8.14289 4.99657 -2.77729 -0.967413 1.65185 0.0119691 8.8823 8.65915e-16 2066.46 0.997299 -4 4.81413 8.14586 1.67115 2.55863 -0.341928 1.52597 -0.00921679 8.90914 8.94735e-16 2067.67 0.997277 -5 0.972496 2.70664 8.31242 2.61728 -1.75349 -0.26483 0.000481909 8.87611 8.56294e-16 2062.7 0.997315 -6 6.71322 2.69674 11.6323 -1.6036 -3.63858 -1.66576 0.004857 8.921 9.65391e-16 2073.2 0.997227 -7 10.5486 8.14603 11.644 -2.61125 -0.00760181 0.479729 0.0102419 8.88048 8.66019e-16 2065.7 0.997303 -8 4.80604 8.1558 8.32153 1.06564 1.75292 1.29874 -0.000201706 8.874 8.01225e-16 2062.09 0.997349 -9 0.93293 2.72184 14.949 -5.31957 1.12555 -3.63392 -0.00138406 8.89874 9.00778e-16 2067.12 0.997286 -10 6.71432 2.71598 18.3055 -1.43195 0.0418722 2.4119 0.0102199 8.8947 9.18669e-16 2068.73 0.997265 -11 10.5225 8.13434 18.2825 -7.9207 -2.53918 -2.18621 -0.00307365 8.8949 9.07312e-16 2065.95 0.997265 -12 4.80221 8.13782 14.975 0.285988 -2.19788 1.65942 0.0143738 8.88058 8.48011e-16 2066.6 0.997312 -13 0.971007 2.71063 21.6298 2.16605 -0.985459 2.1479 -0.0138878 8.89592 8.6827e-16 2063.85 0.997316 -14 6.69722 2.7117 24.9434 -5.05443 -0.696633 -0.18748 -0.00678414 8.8767 8.34287e-16 2061.27 0.997333 -15 10.5741 8.16219 24.9263 2.61517 2.85403 -3.86519 -0.00559367 8.88976 8.41627e-16 2064.3 0.997325 -16 4.79015 8.14284 21.6115 -2.00347 -0.798956 -1.53955 0.00605902 8.90984 9.63573e-16 2071.08 0.997232 -17 0.943473 2.73044 28.2577 -3.57171 3.01018 -2.80021 -0.00701725 8.89521 9.05514e-16 2065.18 0.997274 -18 6.73539 2.74664 31.5791 2.86324 6.27356 -3.78163 -0.00359154 8.8819 8.59641e-16 2063.06 0.997311 -19 10.5535 8.14467 31.6066 -1.49539 -0.434577 1.95405 -0.00527694 8.88622 8.60372e-16 2063.62 0.997316 -20 4.77624 8.14401 28.294 -4.7754 -0.484687 4.50298 -0.0108605 8.91827 9.36608e-16 2069.27 0.997253 -21 0.964743 2.70205 34.9151 0.904925 -2.6843 -1.70087 -0.000980511 8.89409 8.69346e-16 2066.21 0.997291 -22 6.72376 2.73334 38.2394 0.608464 3.50057 -2.01185 0.0065629 8.88256 8.66643e-16 2065.36 0.997303 -23 10.5748 8.15228 38.2624 2.59176 0.869867 2.57563 -0.0108864 8.91452 9.09425e-16 2068.46 0.997274 -24 4.82114 8.16368 34.9276 3.96911 3.29969 0.932918 0.00284483 8.89596 9.14833e-16 2067.43 0.997279 -25 12.4946 2.71346 1.66445 2.6014 -0.505338 0.163776 0.00304341 8.87997 8.70247e-16 2064.06 0.997319 -26 18.2557 2.72272 4.97655 2.48581 1.48777 -2.3987 0.00414043 8.91476 9.29757e-16 2071.71 0.997256 -27 22.0728 8.14633 4.98194 -2.12578 -0.105788 -1.43342 -0.00389123 8.8832 8.73706e-16 2063.28 0.997303 -28 16.314 8.14092 1.65347 -1.54186 -1.1949 -2.09187 0.0066765 8.8999 9.64836e-16 2069.1 0.997238 -29 12.4722 2.71845 8.30388 -2.00926 0.443442 -2.22286 -0.0140176 8.89326 8.54242e-16 2063.26 0.997312 -30 18.2484 2.70648 11.6689 1.1331 -1.91966 5.51196 -0.00623618 8.91059 9.08749e-16 2068.62 0.997257 -31 22.0533 8.15294 11.6405 -5.91064 1.52612 -0.12498 -0.0162063 8.88622 8.12192e-16 2061.28 0.997351 -32 16.3111 8.15315 8.31499 -2.18347 1.06959 0.261974 -0.00490157 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0.415223 -1.7194 -0.00071504 8.90103 8.47902e-16 2067.74 0.99731 -860 62.4003 62.4709 28.2787 -1.66227 2.116 1.56337 0.00794491 8.89324 9.05031e-16 2067.94 0.997261 -861 58.5776 57.0218 34.9384 1.84897 -1.63272 2.93809 -0.00611818 8.90115 8.52173e-16 2066.63 0.997287 -862 64.3419 57.0215 38.2834 2.54149 -1.66639 6.91743 -0.00198433 8.83427 7.24062e-16 2053.25 0.997402 -863 68.1526 62.4741 38.2337 -3.5585 2.81322 -3.34615 0.00180835 8.85685 7.54866e-16 2058.86 0.997379 -864 62.4153 62.4579 34.928 1.05418 -0.732823 1.04952 0.00963367 8.89773 8.55154e-16 2069.25 0.997285 -ITEM: TIMESTEP -6 -ITEM: NUMBER OF ATOMS -864 -ITEM: BOX BOUNDS pp pp pp -0.0000000000000000e+00 6.9130545060664147e+01 -0.0000000000000000e+00 6.5176902932690410e+01 -0.0000000000000000e+00 3.9912538800000000e+01 -ITEM: ATOMS id x y z vx vy vz c_dpdUatom[1] c_dpdUatom[2] c_dpdUatom[3] c_dpdUatom[4] c_crdx -1 0.961542 2.73627 1.65413 0.375009 3.52169 -1.61255 0.00197907 8.88087 3.62249e-15 2064.23 0.996776 -2 6.71838 2.71054 4.97311 -0.622993 -0.775271 -2.73246 -0.00236598 8.90053 3.89921e-15 2067.51 0.996718 -3 10.5451 8.14182 4.99829 -2.77764 -1.07244 1.71471 0.0120892 8.88029 3.71258e-15 2066.26 0.996757 -4 4.81671 8.14557 1.67287 2.58492 -0.286728 1.71671 -0.0154811 8.90312 3.81474e-15 2065.26 0.996738 -5 0.975336 2.70492 8.31225 2.83987 -1.72418 -0.168877 -0.00106583 8.86412 3.60257e-15 2060.02 0.99679 -6 6.71159 2.69302 11.6307 -1.62717 -3.72593 -1.64585 0.00442316 8.91897 4.15597e-15 2072.88 0.996666 -7 10.546 8.14599 11.6445 -2.60086 -0.0362607 0.51281 0.0116529 8.88302 3.72358e-15 2066.75 0.99676 -8 4.80714 8.15762 8.32282 1.10158 1.81709 1.2892 0.0014627 8.87592 3.43064e-15 2063.05 0.996816 -9 0.927795 2.72318 14.9453 -5.13558 1.33498 -3.71091 0.0037005 8.90766 3.90656e-15 2070.3 0.996733 -10 6.7127 2.71625 18.3078 -1.62033 0.267289 2.31815 0.0118422 8.89518 3.94292e-15 2069.39 0.996715 -11 10.5147 8.13177 18.2804 -7.77474 -2.57599 -2.13676 -0.00844638 8.9009 3.84208e-15 2066.29 0.996723 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3.786e-15 2070.54 0.996737 -22 6.72438 2.73655 38.2373 0.621899 3.21277 -2.08249 0.00875636 8.89847 3.75602e-15 2069.42 0.996752 -23 10.5774 8.15318 38.2651 2.59132 0.89932 2.66117 -0.0165807 8.9087 3.89322e-15 2066.22 0.996733 -24 4.82512 8.16709 34.9286 3.97885 3.40603 1.03515 0.00560365 8.88249 3.91052e-15 2065.36 0.99674 -25 12.4971 2.71295 1.66455 2.47895 -0.509229 0.0966 0.00535903 8.88747 3.76215e-15 2066.35 0.996777 -26 18.2584 2.72404 4.97403 2.6921 1.32473 -2.52015 0.00892323 8.91396 4.03885e-15 2072.77 0.996696 -27 22.0709 8.14621 4.9806 -1.93496 -0.118039 -1.3431 -0.00542994 8.8929 3.74562e-15 2065.21 0.996765 -28 16.3125 8.13973 1.65116 -1.50576 -1.19049 -2.3091 0.00630652 8.90174 4.15502e-15 2069.62 0.996687 -29 12.47 2.71892 8.30179 -2.13166 0.466137 -2.08683 -0.00792946 8.88918 3.64957e-15 2063.89 0.996777 -30 18.2496 2.70456 11.6745 1.19596 -1.91352 5.56418 -0.00790862 8.90338 3.87585e-15 2066.93 0.996714 -31 22.0474 8.15455 11.6404 -5.87379 1.60441 -0.110227 -0.0221802 8.89163 3.47873e-15 2061.36 0.996823 -32 16.309 8.15424 8.31535 -2.13374 1.09438 0.357604 -0.00606717 8.88183 3.50887e-15 2062.71 0.996807 -33 12.4757 2.70185 14.9351 -0.959496 -2.3823 -5.39569 -0.00462759 8.9107 3.94443e-15 2069.19 0.996699 -34 18.2507 2.72519 18.2985 1.19962 1.58024 0.876758 -7.30432e-05 8.891 3.64625e-15 2065.95 0.996765 -35 22.1157 8.12995 18.2893 5.17999 -2.46961 -0.594507 0.000952336 8.90829 3.56356e-15 2069.83 0.996806 -36 16.3161 8.19477 14.949 -0.966989 7.87687 -3.24024 -0.00743393 8.90282 3.79927e-15 2066.91 0.99673 -37 12.4708 2.70967 21.6395 -1.77887 -1.16885 3.56325 -0.00506937 8.8673 3.41504e-15 2059.83 0.996815 -38 18.2008 2.7262 24.9183 -6.92256 1.87944 -4.61184 0.0107011 8.87793 3.75596e-15 2065.47 0.996741 -39 22.0321 8.1336 24.9434 -8.61933 -2.38736 -0.357179 -0.00747617 8.86234 3.35168e-15 2058.25 0.996845 -40 16.3404 8.16583 21.6367 3.20563 3.08387 3.0841 -0.0129177 8.84852 3.38741e-15 2054.17 0.996826 -41 12.5043 2.70426 28.2609 3.82921 -1.86874 -1.81634 -0.0030842 8.8768 3.55885e-15 2062.28 0.996798 -42 18.2191 2.71443 31.595 -3.90279 -0.318849 -0.157158 -0.00204382 8.91578 3.99718e-15 2070.81 0.996723 -43 22.0738 8.13338 31.5898 -1.79433 -2.36544 -1.2546 -0.0142771 8.89154 3.60378e-15 2063.04 0.996784 -44 16.3167 8.16664 28.2862 -0.859439 3.2574 2.59155 0.000357888 8.87891 3.72304e-15 2063.47 0.996769 -45 12.4643 2.72144 34.9203 -2.97811 1.06943 -0.651351 0.00426715 8.88843 3.9069e-15 2066.34 0.996739 -46 18.2422 2.73133 38.253 0.0327242 2.60182 0.270084 0.0105663 8.93147 4.45855e-15 2076.85 0.996641 -47 22.1001 8.17346 38.2506 2.59459 4.39506 0.206255 0.00797778 8.9166 4.13928e-15 2073.13 0.996691 -48 16.3163 8.10717 34.9458 -0.899636 -6.43299 3.52524 0.0117843 8.9487 4.31606e-15 2080.77 0.996651 -49 23.9957 2.69448 1.68604 -1.34765 -3.57573 3.62283 -0.00226946 8.91998 4.14864e-15 2071.67 0.996691 -50 29.7506 2.72506 4.99302 -2.28266 1.39816 0.383551 0.00793256 8.91692 4.31997e-15 2073.2 0.996661 -51 33.6259 8.1211 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8.87544 3.51023e-15 2064.22 0.996798 -859 68.1535 62.4641 31.587 -2.54799 0.350318 -1.83174 -0.00357359 8.90395 3.68046e-15 2067.96 0.996763 -860 62.3987 62.4731 28.2802 -1.55834 2.16234 1.49636 0.00568519 8.90144 3.89757e-15 2069.41 0.99671 -861 58.5794 57.0202 34.9413 1.7429 -1.52144 2.9475 -0.00458682 8.9056 3.6703e-15 2068.1 0.99674 -862 64.3444 57.0199 38.2904 2.56729 -1.6454 7.00226 0.00178499 8.82759 3.049e-15 2052.81 0.996897 -863 68.1491 62.4769 38.2303 -3.46774 2.796 -3.40283 0.0109664 8.85531 3.24859e-15 2060.68 0.996853 -864 62.4163 62.4572 34.929 1.02572 -0.690751 1.0074 0.00933631 8.90011 3.70856e-15 2069.9 0.996733 -ITEM: TIMESTEP -7 -ITEM: NUMBER OF ATOMS -864 -ITEM: BOX BOUNDS pp pp pp -0.0000000000000000e+00 6.9130545060664147e+01 -0.0000000000000000e+00 6.5176902932690410e+01 -0.0000000000000000e+00 3.9912538800000000e+01 -ITEM: ATOMS id x y z vx vy vz c_dpdUatom[1] c_dpdUatom[2] c_dpdUatom[3] c_dpdUatom[4] c_crdx -1 0.961821 2.73974 1.65258 0.279543 3.46711 -1.55416 0.000509211 8.88683 1.2425e-14 2065.38 0.996237 -2 6.71769 2.70971 4.97057 -0.69691 -0.829243 -2.53641 -0.00616007 8.90793 1.33852e-14 2068.48 0.996171 -3 10.5423 8.14073 4.99997 -2.78994 -1.0871 1.68237 0.0199506 8.88812 1.28746e-14 2069.8 0.996206 -4 4.81934 8.14527 1.67456 2.6321 -0.30631 1.69091 -0.0147395 8.90062 1.30384e-14 2065.09 0.9962 -5 0.978181 2.70328 8.31198 2.84476 -1.63845 -0.273187 0.00110629 8.87151 1.22299e-14 2062.25 0.99626 -6 6.70989 2.68932 11.6289 -1.69526 -3.69156 -1.81243 0.00673803 8.90944 1.42402e-14 2071.56 0.99611 -7 10.5437 8.1459 11.6448 -2.37158 -0.0933182 0.27967 0.0157256 8.88498 1.2847e-14 2068.24 0.996213 -8 4.80822 8.15937 8.32403 1.08163 1.75445 1.21005 -0.00201234 8.874 1.16832e-14 2062.1 0.996286 -9 0.922734 2.72428 14.9417 -5.06086 1.10107 -3.58715 0.00922352 8.91812 1.36168e-14 2073.91 0.99617 -10 6.7111 2.71654 18.3099 -1.60142 0.28853 2.13276 0.0116382 8.90628 1.36273e-14 2071.91 0.996157 -11 10.507 8.12916 18.2784 -7.77515 -2.61118 -2.00293 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1.60132 -0.00335669 8.87233 1.17509e-14 2061.46 0.996291 -849 58.5987 57.0374 14.9298 4.10093 1.03643 -5.59973 0.00287935 8.87825 1.19784e-14 2064.06 0.996258 -850 64.3331 57.0312 18.277 0.423939 0.188533 -2.19615 -0.0137677 8.90524 1.24518e-14 2066.27 0.996218 -851 68.1915 62.4771 18.3115 2.93876 2.23089 2.51306 0.0135916 8.90502 1.36276e-14 2072.07 0.996145 -852 62.3731 62.4516 14.9685 -5.42815 -1.40585 -0.0133517 -0.0145027 8.883 1.23809e-14 2061.38 0.996247 -853 58.5927 57.0377 21.607 3.64969 1.09979 -1.41644 -0.00250659 8.87672 1.22739e-14 2062.59 0.996245 -854 64.3235 57.0192 24.9329 -0.930982 -1.53715 -1.52006 0.00488867 8.88846 1.2712e-14 2066.67 0.996211 -855 68.1644 62.4744 24.9541 -0.813347 1.94668 1.1407 -0.00955847 8.88731 1.24212e-14 2063.35 0.996244 -856 62.43 62.4564 21.6124 2.97254 -0.919914 -0.809896 -0.00799257 8.86957 1.19583e-14 2059.89 0.996279 -857 58.5447 57.0378 28.2711 -3.58803 0.947138 0.00280101 0.000991933 8.9035 1.30666e-14 2069.06 0.996169 -858 64.3394 57.0207 31.5795 1.2939 -1.24978 -2.41381 0.0109778 8.87464 1.20784e-14 2065.01 0.99626 -859 68.1509 62.4644 31.5852 -2.53984 0.341542 -1.73071 -0.00919384 8.91268 1.2768e-14 2068.83 0.996215 -860 62.3972 62.4752 28.2816 -1.53382 2.16324 1.44684 -0.000158702 8.91005 1.34227e-14 2070.21 0.996158 -861 58.5812 57.0187 34.9441 1.79654 -1.50753 2.80747 -0.00791648 8.90399 1.25656e-14 2067.26 0.996196 -862 64.347 57.0183 38.2973 2.59642 -1.59821 6.84554 0.00203478 8.84425 1.04227e-14 2056.6 0.996382 -863 68.1458 62.4796 38.2268 -3.29564 2.70746 -3.46133 0.00576914 8.8482 1.10943e-14 2058.25 0.996333 -864 62.4175 62.4568 34.9299 1.15651 -0.455368 0.8651 0.00714651 8.89951 1.27889e-14 2069.51 0.996183 -ITEM: TIMESTEP -8 -ITEM: NUMBER OF ATOMS -864 -ITEM: BOX BOUNDS pp pp pp -0.0000000000000000e+00 6.9130545060664147e+01 -0.0000000000000000e+00 6.5176902932690410e+01 -0.0000000000000000e+00 3.9912538800000000e+01 -ITEM: ATOMS id x y z vx vy vz c_dpdUatom[1] c_dpdUatom[2] c_dpdUatom[3] c_dpdUatom[4] c_crdx -1 0.961863 2.74332 1.65102 0.042337 3.58527 -1.56184 -0.0083437 8.87867 3.57902e-14 2061.97 0.995708 -2 6.7169 2.70895 4.96796 -0.78802 -0.765792 -2.61489 -0.00507125 8.90038 3.87742e-14 2067.31 0.995627 -3 10.5396 8.13977 5.00166 -2.72191 -0.959212 1.69003 0.019053 8.89577 3.79057e-14 2071.45 0.99565 -4 4.82191 8.14501 1.67602 2.5692 -0.25254 1.46629 -0.0128443 8.90105 3.78791e-14 2065.79 0.995661 -5 0.981055 2.70172 8.31159 2.87376 -1.56312 -0.387399 -0.00364781 8.88475 3.54237e-14 2064.25 0.995725 -6 6.70809 2.68558 11.6271 -1.79943 -3.73874 -1.7767 0.00850655 8.91239 4.14355e-14 2072.78 0.995551 -7 10.5414 8.14583 11.645 -2.31476 -0.0715714 0.170379 0.016564 8.88471 3.75148e-14 2068.56 0.995666 -8 4.80928 8.16127 8.32545 1.06104 1.89553 1.4194 -0.00542667 8.87502 3.3811e-14 2061.79 0.995758 -9 0.917738 2.72521 14.9382 -4.99621 0.924872 -3.47568 0.0121444 8.92259 4.0285e-14 2075.7 0.995602 -10 6.70946 2.71698 18.312 -1.63554 0.443262 2.07407 0.00928385 8.90665 3.98176e-14 2071.7 0.995601 -11 10.4991 8.12672 18.2767 -7.83864 -2.44045 -1.67365 -0.0110461 8.91999 3.81328e-14 2070.21 0.995625 -12 4.80273 8.13065 14.9803 0.126702 -2.30366 1.78971 0.00846245 8.86447 3.54712e-14 2062.52 0.995715 -13 0.976561 2.70753 21.6349 1.77573 -0.998512 1.49198 -0.00686401 8.92115 3.86044e-14 2071.33 0.995666 -14 6.68214 2.70932 24.9431 -5.03198 -0.703578 -0.0496315 -0.00615775 8.89892 3.58145e-14 2066.73 0.995718 -15 10.582 8.17081 24.9141 2.5213 2.87858 -4.09503 -0.0112973 8.86116 3.42464e-14 2057.6 0.995759 -16 4.7842 8.14084 21.6069 -1.90749 -0.577042 -1.58148 -0.006053 8.89425 3.97808e-14 2065.81 0.9956 -17 0.932989 2.73923 28.2493 -3.52588 2.88322 -2.95423 -0.00863615 8.90108 3.89904e-14 2066.69 0.995643 -18 6.74456 2.76531 31.5684 3.09595 6.32762 -3.45207 -0.00284123 8.87533 3.67716e-14 2062.43 0.9957 -19 10.5492 8.14313 31.6126 -1.43972 -0.384345 1.90476 0.0031497 8.89168 3.71958e-14 2067.18 0.995695 -20 4.76167 8.14263 28.3079 -4.92924 -0.554945 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-2.25375 5.47513 -0.0122551 8.89199 3.798e-14 2063.99 0.995638 -31 22.0357 8.15792 11.6399 -5.83535 1.74546 -0.261803 -0.0244072 8.89482 3.49478e-14 2061.97 0.995763 -32 16.3046 8.15652 8.31649 -2.27659 1.23975 0.65692 -0.00371743 8.87785 3.51414e-14 2062.77 0.995737 -33 12.4736 2.6967 14.9249 -1.11114 -2.67217 -5.11802 -0.00694745 8.91961 3.94965e-14 2071.01 0.995584 -34 18.253 2.72814 18.3002 1.19328 1.46482 0.958785 -0.000651435 8.89166 3.65857e-14 2066.37 0.99568 -35 22.1258 8.12549 18.2881 5.00668 -2.19962 -0.560521 0.00925196 8.92863 3.78512e-14 2076.34 0.995678 -36 16.3142 8.21015 14.9425 -0.870851 7.71892 -3.29213 -0.00793223 8.91436 3.82557e-14 2069.67 0.995626 -37 12.4675 2.70747 21.6468 -1.67524 -1.03995 3.69881 0.00324285 8.85839 3.34703e-14 2060.1 0.995763 -38 18.1869 2.73004 24.9096 -6.93598 1.93951 -4.24199 0.00192805 8.91319 3.76128e-14 2071.51 0.995643 -39 22.0146 8.12899 24.9429 -8.82841 -2.34709 -0.287726 0.00267601 8.84149 3.31216e-14 2056.37 0.995807 -40 16.3468 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0.995617 -60 27.8031 8.17206 14.9936 -5.15345 3.18622 3.00041 -0.00540188 8.93173 4.34522e-14 2073.93 0.995541 -61 24.0266 2.68583 21.5978 3.21956 -3.74073 -2.57357 -0.000100146 8.88907 3.95094e-14 2065.96 0.995643 -62 29.7784 2.71362 24.9525 1.79132 -0.211611 1.14682 -0.0062004 8.89864 3.89921e-14 2066.69 0.995664 -63 33.5736 8.15477 24.9482 -4.09097 0.867302 0.317601 -0.00250253 8.92726 4.12728e-14 2073.6 0.995551 -64 27.8772 8.16441 21.6127 4.17561 1.86767 -0.614034 0.00673924 8.94105 4.44417e-14 2078.5 0.995513 -65 24.0142 2.72348 28.207 1.05648 1.01841 -7.70142 -0.000426376 8.9582 4.30541e-14 2080.63 0.995508 -66 29.7478 2.7211 31.5911 -2.37644 0.918738 -0.706852 0.0150708 8.89355 3.77905e-14 2070.13 0.995657 -67 33.6099 8.14448 31.5651 0.89004 -0.3611 -3.98149 0.00142781 8.85861 3.34107e-14 2059.76 0.995764 -68 27.8109 8.18769 28.3061 -4.25551 5.18854 4.30539 0.0180472 8.88 3.73728e-14 2067.88 0.995661 -69 23.9916 2.73581 34.9127 -1.59487 2.68706 -1.57667 0.00529862 8.89775 3.9338e-14 2068.95 0.995634 -70 29.75 2.70595 38.2874 -2.03762 -1.30817 4.72436 -0.00603783 8.91427 3.84582e-14 2070.05 0.995635 -71 33.6059 8.11241 38.2482 0.42237 -4.41479 -0.38918 -0.0114681 8.88437 3.372e-14 2062.49 0.99576 -72 27.8427 8.13128 34.9466 -0.0517013 -2.21323 2.52888 -0.0127558 8.9012 3.6014e-14 2065.83 0.995689 -73 35.5214 2.70796 1.68642 -0.586091 -0.94379 2.96154 0.00540088 8.88556 3.93274e-14 2066.38 0.995643 -74 41.294 2.69013 4.95129 1.11583 -3.0117 -4.76807 -0.00475777 8.90128 4.00488e-14 2067.58 0.995602 -75 45.1477 8.1514 4.97299 2.61411 0.630356 -2.03092 -0.00255389 8.8699 3.43426e-14 2061.31 0.995765 -76 39.3759 8.11863 1.67745 1.16535 -3.84824 1.73899 -0.00268501 8.88775 3.67237e-14 2065.11 0.995677 -77 35.5143 2.72613 8.32389 -1.24132 1.43821 0.952654 0.0133227 8.90231 4.12198e-14 2071.65 0.995578 -78 41.2789 2.70926 11.6288 -0.840137 -0.498534 -1.45044 0.00496403 8.9098 3.71557e-14 2071.43 0.995672 -79 45.1297 8.16802 11.655 0.473609 2.62856 1.79379 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2065.84 0.995077 -60 27.7981 8.17531 14.9965 -5.02044 3.25519 2.93128 -0.0046693 8.94844 1.13198e-13 2077.86 0.994967 -61 24.0298 2.68228 21.5954 3.17775 -3.55211 -2.38954 0.00285018 8.90226 1.02297e-13 2069.6 0.995093 -62 29.7802 2.71338 24.9536 1.8442 -0.248319 1.10334 -0.00400029 8.89354 1.00139e-13 2066.27 0.995124 -63 33.5696 8.15556 24.9488 -3.92806 0.793118 0.626678 -0.00220759 8.93078 1.06476e-13 2074.62 0.994987 -64 27.8815 8.16602 21.6121 4.29221 1.60209 -0.648963 0.00839576 8.95637 1.16626e-13 2082.33 0.994926 -65 24.015 2.72428 28.1992 0.799455 0.803032 -7.80876 -0.0031049 8.96245 1.12231e-13 2081.18 0.994924 -66 29.7454 2.72191 31.5906 -2.3185 0.817156 -0.473955 0.00883901 8.89879 9.74375e-14 2070.13 0.995106 -67 33.6107 8.14422 31.5611 0.803599 -0.265212 -3.97509 -0.00341615 8.85492 8.46368e-14 2058.14 0.995246 -68 27.8066 8.19306 28.3105 -4.30452 5.3672 4.39965 0.0151976 8.86817 9.54367e-14 2064.96 0.995124 -69 23.9901 2.73854 34.9111 -1.47392 2.72443 -1.60998 0.00238909 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9.85245e-14 2070.79 0.995043 -790 29.7617 57.0455 38.2042 -0.231996 1.72941 -5.10678 -0.00359784 8.86839 8.63243e-14 2060.96 0.99526 -791 33.6032 62.4611 38.2639 -0.238342 0.190768 1.7207 -0.0118427 8.89789 9.21549e-14 2065.51 0.995177 -792 27.8461 62.4537 34.9087 0.320234 -0.762979 -1.4263 0.0117869 8.87749 8.90618e-14 2066.18 0.995217 -793 35.5439 57.0217 1.66247 1.81589 -0.642687 -0.045665 0.0337999 8.90886 1.03084e-13 2077.6 0.995032 -794 41.2851 57.013 5.01535 -0.154823 -1.73637 2.88876 -0.0045286 8.90615 9.59705e-14 2068.85 0.995112 -795 45.1383 62.4293 4.98891 1.63836 -3.39937 -0.287668 0.00478809 8.90237 1.00073e-13 2070.04 0.995057 -796 39.3265 62.4576 1.65381 -4.34328 -0.476894 -1.07328 -0.0200094 8.91045 9.56726e-14 2066.45 0.995167 -797 35.5303 57.0384 8.28693 0.549823 0.77534 -3.26475 0.00533511 8.88695 9.64636e-14 2066.86 0.995106 -798 41.2768 57.0068 11.6395 -1.07605 -2.67897 -0.224014 -0.00455836 8.88563 9.31106e-14 2064.46 0.995157 -799 45.1214 62.4608 11.6209 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0.99518 -848 62.423 62.4414 8.33136 1.4174 -2.08757 1.78577 -0.00915458 8.87725 8.63467e-14 2061.67 0.995237 -849 58.6072 57.0395 14.9184 4.38262 0.994867 -5.66984 0.00344266 8.86711 8.84522e-14 2062.21 0.995194 -850 64.334 57.0315 18.2722 0.420595 0.113564 -2.4809 -0.0195297 8.89956 9.18408e-14 2064.24 0.995147 -851 68.1973 62.4817 18.3164 2.8173 2.29203 2.39678 0.0231254 8.91749 1.0359e-13 2077.17 0.995016 -852 62.3621 62.4488 14.9682 -5.48255 -1.38899 -0.142741 -0.0120248 8.87499 9.0528e-14 2060.6 0.995193 -853 58.5999 57.04 21.604 3.57735 1.1742 -1.43213 0.00244353 8.87069 9.05605e-14 2062.76 0.995184 -854 64.3212 57.0159 24.9303 -1.27714 -1.69136 -1.27833 0.0109829 8.89463 9.60542e-14 2069.7 0.99511 -855 68.1627 62.4785 24.9564 -0.795174 1.8904 1.1412 -0.0114696 8.87747 9.18085e-14 2061.24 0.995191 -856 62.4358 62.4547 21.6113 2.89479 -0.811296 -0.532641 -0.00695081 8.87257 8.81175e-14 2061.15 0.995227 -857 58.5384 57.0399 28.2713 -3.07214 1.08298 0.168292 0.0040741 8.92876 9.93769e-14 2075.51 0.995042 -858 64.3421 57.0176 31.5748 1.33415 -1.59075 -2.34353 0.00838824 8.87438 9.06183e-14 2064.81 0.995186 -859 68.146 62.4653 31.5817 -2.48437 0.379054 -1.7357 -0.00566022 8.91388 9.72118e-14 2070.25 0.995109 -860 62.3939 62.4797 28.2846 -1.67071 2.29287 1.49362 -0.00535715 8.90693 1.00195e-13 2068.85 0.995061 -861 58.5851 57.0158 34.95 2.01131 -1.40659 3.0046 -0.00423262 8.90803 9.4229e-14 2069.31 0.9951 -862 64.3516 57.0151 38.3107 2.15944 -1.51704 6.70958 0.00672448 8.86488 7.84193e-14 2062.38 0.995333 -863 68.1392 62.4854 38.2198 -3.34437 2.98059 -3.49477 0.00108234 8.84126 8.17274e-14 2056.17 0.995301 -864 62.4199 62.4556 34.9315 1.27777 -0.730053 0.858864 0.0113476 8.89251 9.58447e-14 2069.33 0.995085 -ITEM: TIMESTEP -10 -ITEM: NUMBER OF ATOMS -864 -ITEM: BOX BOUNDS pp pp pp -0.0000000000000000e+00 6.9130545060664147e+01 -0.0000000000000000e+00 6.5176902932690410e+01 -0.0000000000000000e+00 3.9912538800000000e+01 -ITEM: ATOMS id x y z vx vy vz c_dpdUatom[1] c_dpdUatom[2] c_dpdUatom[3] c_dpdUatom[4] c_crdx -1 0.961852 2.75025 1.64769 0.0681236 3.51158 -1.78425 -0.00849528 8.89087 2.11802e-13 2064.93 0.994637 -2 6.71572 2.7073 4.96243 -0.583825 -0.762884 -2.74499 -0.00378705 8.89771 2.28152e-13 2067.42 0.994545 -3 10.5342 8.13804 5.00486 -2.83636 -0.890035 1.60109 0.018513 8.89348 2.29385e-13 2071.27 0.994536 -4 4.82726 8.14432 1.67917 2.7334 -0.412541 1.57171 -0.0070966 8.88881 2.25261e-13 2064.81 0.994583 -5 0.987204 2.69861 8.31123 3.1227 -1.57432 -0.0679352 -0.00777716 8.87018 2.07647e-13 2060.67 0.994666 -6 6.70462 2.67812 11.6236 -1.7425 -3.68421 -1.85112 0.00468861 8.91689 2.46835e-13 2073.35 0.994431 -7 10.5368 8.1463 11.6455 -2.20379 0.309491 0.328278 0.0161651 8.87719 2.24421e-13 2067.29 0.994578 -8 4.81095 8.16541 8.32794 0.764018 2.13236 1.21146 -0.00137483 8.8863 2.01628e-13 2065.46 0.994686 -9 0.907732 2.727 14.9312 -4.97536 0.930242 -3.46032 0.00735975 8.91747 2.43749e-13 2074.02 0.994479 -10 6.70596 2.71728 18.3161 -1.80992 0.0319094 1.99284 0.00742774 8.91578 2.39112e-13 2073.67 0.994486 -11 10.4839 8.12209 18.2735 -7.57619 -2.28867 -1.55185 -0.0137861 8.93833 2.29014e-13 2073.95 0.994504 -12 4.80284 8.12605 14.9838 0.06957 -2.23947 1.70053 0.0144006 8.87179 2.11193e-13 2065.74 0.994638 -13 0.979907 2.70528 21.6379 1.63087 -1.02778 1.48816 -0.00410308 8.94014 2.38817e-13 2076.38 0.994534 -14 6.67216 2.70768 24.9431 -5.05479 -0.869813 0.0137794 -0.00286103 8.90225 2.15167e-13 2068.56 0.994626 -15 10.5868 8.1765 24.9058 2.35697 2.82765 -4.07793 -0.0091553 8.85354 1.96791e-13 2056.81 0.994735 -16 4.78019 8.14004 21.6041 -2.03632 -0.36302 -1.42071 -0.00635056 8.8889 2.31591e-13 2065.01 0.994524 -17 0.92611 2.74507 28.2433 -3.43011 2.97334 -2.96688 -0.00379904 8.916 2.3503e-13 2071.31 0.994539 -18 6.75112 2.77831 31.5612 3.30996 6.58955 -3.60464 -0.0088783 8.83954 2.11392e-13 2053.92 0.994676 -19 10.5459 8.14228 31.6167 -1.65101 -0.515455 2.04455 -0.00123323 8.87864 2.20495e-13 2063.88 0.994624 -20 4.7523 8.14195 28.3175 -4.58763 -0.35183 4.79412 -0.000920031 8.90985 2.35109e-13 2070.63 0.994496 -21 0.96912 2.6904 34.908 0.807029 -2.24225 -1.32551 -0.00342402 8.94885 2.42403e-13 2078.41 0.994449 -22 6.72613 2.74852 38.2289 0.374429 3.00143 -2.07597 0.013475 8.90969 2.33296e-13 2073.65 0.994515 -23 10.5876 8.15646 38.2762 2.43257 0.820228 2.72473 -0.0206984 8.93043 2.39955e-13 2070.79 0.994532 -24 4.84057 8.17979 34.9327 3.75113 3.01736 1.05017 0.00462089 8.90169 2.36152e-13 2070.05 0.994555 -25 12.5067 2.71185 1.66489 2.5093 -0.126484 0.066623 -0.000292551 8.89127 2.3297e-13 2066.78 0.994578 -26 18.2694 2.72937 4.96402 2.63699 1.43296 -2.48425 0.0074668 8.90168 2.43345e-13 2070.69 0.994476 -27 22.0632 8.14567 4.97503 -1.95841 -0.110188 -1.58732 -0.00959309 8.88884 2.2269e-13 2064.28 0.994601 -28 16.3068 8.13541 1.64208 -1.33643 -1.05224 -2.25992 0.00300088 8.93294 2.59057e-13 2076.4 0.994429 -29 12.4619 2.72062 8.29349 -2.01789 0.457508 -2.02728 -0.00772781 8.87947 2.11831e-13 2062.67 0.994649 -30 18.2549 2.69552 11.6966 1.51396 -2.29357 5.61066 -0.00529677 8.87376 2.20479e-13 2062 0.994577 -31 22.0246 8.16174 11.6398 -5.69507 1.95929 0.104799 -0.0241872 8.89581 2.09642e-13 2062.62 0.994694 -32 16.2999 8.15842 8.31807 -2.40335 0.894025 0.85921 -0.00474284 8.8746 2.07836e-13 2062.26 0.994675 -33 12.4713 2.69147 14.9147 -1.03333 -2.59156 -5.08652 -0.00102383 8.91169 2.33543e-13 2071.01 0.994479 -34 18.2558 2.7314 18.3021 1.30653 1.67849 0.979621 0.00447389 8.89014 2.17884e-13 2067.55 0.994595 -35 22.1355 8.12073 18.2868 4.82659 -2.36674 -0.623384 0.00844858 8.92967 2.37318e-13 2076.82 0.994536 -36 16.3126 8.22519 14.9358 -0.889286 7.50859 -3.42735 -0.00209622 8.9316 2.32283e-13 2075 0.994501 -37 12.4639 2.70558 21.6542 -1.78888 -0.952533 3.68045 -0.00239641 8.84369 1.93411e-13 2056.16 0.994736 -38 18.173 2.73417 24.9008 -6.96835 2.17007 -4.34796 -0.00831699 8.89534 2.23241e-13 2065.95 0.994556 -39 21.9971 8.12383 24.942 -8.74598 -2.61182 -0.463513 0.0154711 8.85494 1.98169e-13 2062.34 0.994755 -40 16.3536 8.17935 21.6489 3.43568 3.50201 3.03323 -0.0156086 8.84486 1.88648e-13 2053.57 0.994798 -41 12.5194 2.69726 28.2539 3.69269 -1.42114 -1.80412 -0.0205793 8.89667 2.04518e-13 2063.57 0.994697 -42 18.2039 2.71335 31.5932 -3.7601 -0.266605 -0.59254 -0.00373632 8.92521 2.44273e-13 2073.29 0.994514 -43 22.0667 8.12383 31.584 -1.62826 -2.33571 -1.35166 -0.0173717 8.8837 2.10196e-13 2061.51 0.994666 -44 16.314 8.17884 28.2964 -0.587592 2.93462 2.48134 0.00437047 8.88077 2.20719e-13 2065.53 0.994614 -45 12.4524 2.72626 34.9171 -3.02502 1.15901 -0.772433 0.00976669 8.88834 2.33977e-13 2068.31 0.994562 -46 18.2426 2.74078 38.2543 0.0580179 2.2203 0.379981 0.00246893 8.96799 2.86606e-13 2083.78 0.99431 -47 22.1105 8.19102 38.2516 2.48322 4.23487 0.180709 0.00871834 8.92199 2.52011e-13 2075.28 0.994455 -48 16.3124 8.08163 34.9605 -0.983426 -6.32879 3.70274 0.0169857 8.94869 2.78855e-13 2082.76 0.994306 -49 23.9907 2.67958 1.70007 -1.34107 -3.64368 3.10271 0.0132419 8.93636 2.54741e-13 2079.3 0.994448 -50 29.7413 2.73042 4.99471 -2.35032 1.24432 0.503474 -0.00294579 8.92328 2.61173e-13 2073.09 0.994411 -51 33.6395 8.1043 4.93559 3.44903 -4.2256 -5.48631 -0.00397351 8.90607 2.4029e-13 2069.19 0.994469 -52 27.8211 8.16654 1.66836 -2.33389 1.77639 0.519146 0.00382192 8.89297 2.35375e-13 2068.04 0.994527 -53 23.9855 2.75395 8.31518 -1.74708 3.79276 -0.112178 0.00497536 8.87461 2.16816e-13 2064.33 0.99465 -54 29.7464 2.7021 11.5974 -1.77478 -1.282 -4.26569 -0.0122615 8.89062 2.24232e-13 2064.08 0.994629 -55 33.6238 8.19686 11.6226 1.83118 5.14862 -1.67933 0.0177577 8.87761 2.19631e-13 2067.71 0.994596 -56 27.8383 8.19862 8.3644 -0.745492 5.24489 5.23546 0.00301679 8.87372 2.295e-13 2063.77 0.994538 -57 23.9949 2.77104 14.9981 -0.648188 5.31097 2.83377 0.0167395 8.94814 2.61383e-13 2082.56 0.994384 -58 29.785 2.71434 18.2674 1.86997 0.0281091 -2.46948 -0.00134226 8.88477 2.38012e-13 2065.19 0.994547 -59 33.6437 8.15375 18.3022 3.92801 0.704996 0.780084 0.000955739 8.89401 2.34946e-13 2067.65 0.994533 -60 27.793 8.17864 14.9992 -5.06592 3.32869 2.72279 0.00169578 8.94818 2.66829e-13 2079.38 0.994389 -61 24.0331 2.67872 21.593 3.32279 -3.56197 -2.39161 -0.000706678 8.90526 2.39436e-13 2069.68 0.994543 -62 29.7818 2.71317 24.9547 1.59152 -0.203417 1.12776 -0.00941984 8.89634 2.32614e-13 2065.92 0.994584 -63 33.5658 8.15626 24.949 -3.86246 0.700732 0.233125 -0.000530542 8.93799 2.49634e-13 2076.73 0.994417 -64 27.8857 8.16752 21.6114 4.19734 1.50229 -0.657657 0.0189116 8.96173 2.77672e-13 2085.94 0.994328 -65 24.0157 2.72514 28.1912 0.729659 0.855594 -8.02872 -0.00191092 8.94742 2.62131e-13 2078.46 0.994349 -66 29.743 2.72291 31.5903 -2.42019 0.994604 -0.30267 0.0106403 8.89765 2.27108e-13 2070.47 0.994553 -67 33.6115 8.14391 31.557 0.766275 -0.30765 -4.11905 -0.00280512 8.84832 1.94103e-13 2057.06 0.994731 -68 27.8022 8.19839 28.3151 -4.42157 5.33687 4.56619 0.0126512 8.85997 2.19879e-13 2062.87 0.994593 -69 23.9885 2.74134 34.9096 -1.56984 2.80366 -1.4631 0.00167117 8.90953 2.38764e-13 2071.1 0.994526 -70 29.7463 2.70317 38.2965 -1.80047 -1.36714 4.46189 -0.00430797 8.93177 2.3422e-13 2074.56 0.994512 -71 33.6066 8.10333 38.2474 0.402904 -4.55381 -0.261654 -0.00851823 8.88009 1.99491e-13 2062.61 0.994698 -72 27.8428 8.12693 34.9516 0.140323 -2.13912 2.47981 -0.0124156 8.91121 2.14614e-13 2068.44 0.994603 -73 35.5202 2.70644 1.6921 -0.543048 -0.75368 2.78795 0.00805289 8.87983 2.32286e-13 2066.13 0.994562 -74 41.2957 2.68457 4.94118 0.777686 -2.69494 -5.15511 -0.00374739 8.89188 2.34957e-13 2066.2 0.994522 -75 45.1529 8.15282 4.96886 2.54259 0.776863 -1.98922 -0.000956123 8.86075 2.01973e-13 2060.1 0.994715 -76 39.3783 8.1109 1.6811 1.20413 -3.88053 1.85127 -0.0079996 8.87889 2.14589e-13 2062.5 0.994613 -77 35.5116 2.72913 8.32558 -1.36564 1.57762 0.848393 0.0149618 8.90187 2.46064e-13 2072.32 0.994465 -78 41.2774 2.70826 11.6258 -0.676894 -0.478387 -1.55526 0.010924 8.90659 2.24593e-13 2072.43 0.994555 -79 45.1309 8.17333 11.6586 0.630867 2.68884 1.7254 -0.00236157 8.9064 2.39748e-13 2069.61 0.994455 -80 39.3769 8.11062 8.28649 1.15956 -3.60324 -2.72819 -0.000131638 8.91288 2.28206e-13 2071.43 0.994534 -81 35.5477 2.71426 14.9834 2.13295 -0.047044 1.78319 0.00630314 8.86834 2.12163e-13 2063.29 0.994636 -82 41.3379 2.70227 18.324 5.15922 -1.21787 3.12375 -0.0206985 8.91028 2.15159e-13 2066.48 0.994586 -83 45.1282 8.14843 18.3473 0.243886 0.265418 5.36061 -0.00326851 8.90909 2.20926e-13 2069.94 0.994569 -84 39.3389 8.16407 14.9686 -3.08536 1.49236 0.425912 0.0107285 8.83716 1.9376e-13 2057.55 0.99477 -85 35.54 2.68823 21.6041 1.38296 -2.64208 -1.56489 -0.00152336 8.91001 2.22811e-13 2070.51 0.994577 -86 41.2796 2.71168 24.9245 -0.801656 -0.326191 -2.39649 0.0125794 8.87996 2.20138e-13 2067.12 0.994572 -87 45.0706 8.15227 24.9957 -5.68114 0.662906 5.26201 -0.00561663 8.83539 1.90302e-13 2053.69 0.994791 -88 39.4056 8.19956 21.6204 3.74598 5.018 0.140137 0.0251392 8.92417 2.20453e-13 2079.19 0.994553 -89 35.5425 2.74843 28.2942 1.71501 3.24644 2.17953 0.00132369 8.90162 2.28189e-13 2069.35 0.994522 -90 41.303 2.70201 31.5723 1.7373 -1.16383 -2.4553 0.00815807 8.90468 2.24953e-13 2071.44 0.994556 -91 45.0996 8.1345 31.5689 -2.98302 -0.962056 -2.79166 -0.00275914 8.85389 1.93141e-13 2058.25 0.994727 -92 39.38 8.11034 28.2869 1.32176 -3.6509 1.67088 -0.0178447 8.8664 1.89645e-13 2057.69 0.994765 -93 35.5021 2.70886 34.9262 -2.47038 -0.898387 0.649125 -0.00841866 8.87022 2.02202e-13 2060.53 0.99471 -94 41.2791 2.66114 38.235 -0.698657 -5.53008 -1.53606 0.00985643 8.90513 2.39946e-13 2071.93 0.994461 -95 45.1303 8.19048 38.1701 0.223932 4.48479 -8.01461 0.00597013 8.86024 2.0614e-13 2061.49 0.994653 -96 39.3964 8.09772 34.9439 3.11203 -4.99874 1.85434 -0.00577986 8.87662 2.01494e-13 2062.47 0.994664 -97 47.0698 2.7111 1.68049 1.97095 -0.884449 1.65528 -0.00344674 8.92165 2.22375e-13 2072.57 0.994572 -98 52.821 2.71574 5.06955 1.25995 -0.127822 8.20182 -0.00227767 8.89342 2.29242e-13 2066.83 0.994548 -99 56.6402 8.16473 4.94642 -0.635334 1.96398 -4.41318 -0.00519636 8.90693 2.33781e-13 2069.09 0.994527 -100 50.8823 8.108 1.66553 -0.488989 -3.88861 0.195165 0.00272567 8.90829 2.34845e-13 2071.07 0.994518 -101 47.0268 2.71008 8.33117 -2.00091 -0.425875 1.57645 0.0152684 8.88886 2.29028e-13 2069.6 0.994536 -102 52.8496 2.75349 11.6531 4.41351 3.88448 1.23343 -0.0133239 8.89871 2.25454e-13 2065.6 0.994575 -103 56.6116 8.11432 11.6347 -3.60942 -3.34206 -0.732908 0.00358329 8.88268 2.13713e-13 2065.76 0.994629 -104 50.9369 8.10056 8.34071 4.52761 -5.08761 2.9042 0.00986179 8.86249 2.12007e-13 2062.79 0.994673 -105 47.077 2.68951 14.9513 3.02349 -2.57753 -1.50833 -0.0189648 8.88619 2.16836e-13 2061.72 0.994617 -106 52.8162 2.74991 18.2868 0.88441 3.37624 -0.548687 -0.00452708 8.91162 2.17362e-13 2070.22 0.994557 -107 56.626 8.12926 18.2577 -2.20696 -1.65238 -3.73225 -0.0153496 8.87274 1.9884e-13 2059.6 0.99469 -108 50.8807 8.13939 14.9011 -0.870094 -0.858424 -6.56327 0.00212824 8.88758 2.26342e-13 2066.52 0.994561 -109 47.0558 2.68557 21.6484 0.640105 -2.96484 2.86732 0.006855 8.89929 2.3209e-13 2070.04 0.994491 -110 52.8416 2.74144 24.985 3.4876 2.66868 3.91339 -0.00462834 8.87602 2.05912e-13 2062.58 0.99469 -111 56.6598 8.17821 24.9635 0.987062 3.43968 2.33489 -0.0095229 8.84316 1.88583e-13 2054.53 0.994721 -112 50.8854 8.16832 21.6222 -0.052698 2.46845 0.418907 -0.00162594 8.89698 2.24059e-13 2067.74 0.994522 -113 47.0674 2.71616 28.2141 1.9601 -0.229293 -5.4159 0.0136752 8.91611 2.38542e-13 2075.07 0.994478 -114 52.8151 2.64079 31.5754 0.437172 -7.46908 -1.92275 0.0222335 8.95342 2.92906e-13 2084.94 0.994156 -115 56.6296 8.11655 31.6128 -1.78716 -3.14832 1.36426 -0.0100776 8.88372 2.05361e-13 2063.07 0.994665 -116 50.8979 8.15083 28.3185 1.48013 0.347572 4.82626 0.0178738 8.86825 2.08794e-13 2065.73 0.99465 -117 47.0869 2.72761 34.9291 4.08669 1.01474 0.303598 -0.0112184 8.88751 2.08786e-13 2063.61 0.994709 -118 52.7906 2.70239 38.3006 -2.03509 -1.53862 4.77929 0.0197431 8.90382 2.33368e-13 2073.72 0.994547 -119 56.6526 8.184 38.2617 0.203175 3.57987 1.59248 0.0105728 8.91896 2.46784e-13 2075.03 0.994447 -120 50.8812 8.16702 34.9569 -0.778408 1.97605 3.36543 -0.0233565 8.90144 2.15717e-13 2064.02 0.994644 -121 58.5621 2.73624 1.64105 -0.353933 2.04247 -1.95923 0.0107566 8.93254 2.5569e-13 2077.98 0.994391 -122 64.2556 2.74126 4.99595 -7.39595 2.73086 0.688177 0.0119946 8.88955 2.23492e-13 2069.04 0.994557 -123 68.1643 8.20313 4.98698 -0.723029 5.81417 -0.125515 0.0167386 8.84776 2.12202e-13 2061.15 0.994598 -124 62.4243 8.15747 1.71095 1.50897 0.966735 4.77353 -0.0136342 8.8659 2.09104e-13 2058.5 0.994699 -125 58.5797 2.66022 8.35223 0.908691 -5.39424 3.69088 -0.00615767 8.9215 2.42134e-13 2072.01 0.994451 -126 64.3241 2.67264 11.6483 -0.800276 -4.44759 0.382439 0.00218543 8.87161 2.05946e-13 2063.09 0.994685 -127 68.1544 8.08394 11.5873 -1.40384 -6.2163 -5.67751 -0.00873566 8.85228 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-lammps_version: 17 Apr 2024 -tags: generated -date_generated: Fri Jun 7 18:46:06 2024 -epsilon: 2e-14 -skip_tests: -prerequisites: ! | - atom full - fix nve - fix dt/reset -pre_commands: ! 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| - atom full - fix nve - fix langevin -pre_commands: ! "" -post_commands: ! | - fix move all nve - fix test solute langevin 1.0 1.1 100.0 12345 -input_file: in.fourmol -natoms: 29 -global_scalar: 0 -run_pos: ! |2 - 1 -2.7055090313586694e-01 2.4910966590147563e+00 -1.6705294560963727e-01 - 2 3.0987079845412696e-01 2.9610839877805746e+00 -8.5459524325379732e-01 - 3 -7.0386996646823097e-01 1.2305855748566847e+00 -6.2773437192538017e-01 - 4 -1.5818593211402618e+00 1.4838423312330078e+00 -1.2538438852110476e+00 - 5 -9.0689661365423446e-01 9.2663447672189947e-01 3.9957898638888245e-01 - 6 2.4854012545460827e-01 2.8271374005055028e-01 -1.2317017799278256e+00 - 7 3.4147739548587563e-01 -2.2556078859787890e-02 -2.5288632292033428e+00 - 8 1.1742427515980891e+00 -4.8866124257490434e-01 -6.3798491385998712e-01 - 9 1.3801252262364310e+00 -2.5253267058355489e-01 2.8355956271130822e-01 - 10 2.0508183581623944e+00 -1.4601189411076587e+00 -9.8314965328670689e-01 - 11 1.7878407390541606e+00 -1.9921666470548631e+00 -1.8891007055273996e+00 - 12 3.0061622062747184e+00 -4.9015488428157677e-01 -1.6231171725731901e+00 - 13 4.0515168414104252e+00 -8.9210824412751411e-01 -1.6398528105876284e+00 - 14 2.6065725097550789e+00 -4.1788302509622638e-01 -2.6632647823763125e+00 - 15 2.9697195566757086e+00 5.5433633101121271e-01 -1.2341714450953176e+00 - 16 2.6745714485471903e+00 -2.4123166330226682e+00 -2.3162241021634934e-02 - 17 2.2153906776153747e+00 -2.0898230225230767e+00 1.1960681630772538e+00 - 18 2.1369701704125093e+00 3.0158507413625451e+00 -3.5179348337241887e+00 - 19 1.5355837136083810e+00 2.6255292355369164e+00 -4.2353987779880198e+00 - 20 2.7727573005679180e+00 3.6923910449611483e+00 -3.9330842459137045e+00 - 21 4.9040128073304654e+00 -4.0752348173078365e+00 -3.6210314710024090e+00 - 22 4.3582355554443142e+00 -4.2126119427292243e+00 -4.4612844196322596e+00 - 23 5.7439382849314944e+00 -3.5821957939280122e+00 -3.8766361295943339e+00 - 24 2.0689243582474348e+00 3.1513346907267272e+00 3.1550389754914847e+00 - 25 1.3045351331590089e+00 3.2665125705889064e+00 2.5111855257625630e+00 - 26 2.5809237402718868e+00 4.0117602605486491e+00 3.2212060529099542e+00 - 27 -1.9611343130365799e+00 -4.3563411931354077e+00 2.1098293115504485e+00 - 28 -2.7473562684511776e+00 -4.0200819932377945e+00 1.5830052163432786e+00 - 29 -1.3126000191353682e+00 -3.5962518039479119e+00 2.2746342468732652e+00 -run_vel: ! |2 - 1 8.0705478931425330e-03 1.6362107862876427e-02 4.7071709463330225e-03 - 2 5.3483173500779215e-03 5.0331181951084958e-03 -1.3704289056370228e-03 - 3 -8.0984877445739335e-03 -1.2820946112635222e-02 -4.1086678354937305e-03 - 4 -3.7765994866665142e-03 -6.4817253165251783e-03 -1.0468592577407556e-03 - 5 -1.0790465934218339e-02 -9.7470437416945794e-03 -2.8026335267293105e-03 - 6 -3.9320548199141152e-02 4.6262665015138621e-02 3.6793194086275210e-02 - 7 9.6474427098401660e-04 -1.0059528342024048e-02 -5.1039868651214647e-02 - 8 7.7643837629280408e-03 -3.3631837407687190e-03 3.4288095030425715e-02 - 9 1.6741942981952772e-03 3.8830943745192287e-03 1.5038959617973389e-02 - 10 2.8846164965533303e-02 -2.8874511110636991e-02 -1.4916758392991759e-02 - 11 -4.6610686500751283e-03 -3.7039967441697855e-03 -2.2691266703544831e-03 - 12 2.1164606628449934e-03 -3.4220822539309897e-04 -2.9721139435000179e-03 - 13 2.7675842744650770e-03 5.7412365998513537e-03 -6.8769832313210846e-04 - 14 3.4050329464101669e-03 -5.7630361445629198e-03 -3.8157038373787307e-03 - 15 -1.7692894993641629e-03 -5.7003277137216909e-03 6.2432114728394076e-03 - 16 1.8497889640999712e-02 -1.3084756861649369e-02 -4.5242340837107285e-02 - 17 -1.2865930240855061e-02 9.6841909241713632e-03 3.6929177657810584e-02 - 18 -8.0065795034411913e-04 -8.6270474212220023e-04 -1.4483040678039620e-03 - 19 1.2452390826788078e-03 -2.5061097143551331e-03 7.2998631016558766e-03 - 20 3.5930060229653537e-03 3.6938860309789546e-03 3.2322732681250134e-03 - 21 -1.4689220119975671e-03 -2.7352132579288148e-04 7.0581620967593022e-04 - 22 -7.0694199249148144e-03 -4.2577148937079368e-03 2.8079117393182962e-04 - 23 6.0446963135573507e-03 -1.4000131625487825e-03 2.5819754828602225e-03 - 24 3.1926369083520970e-04 -9.9445664574012165e-04 1.4999998936213708e-04 - 25 1.3789756606877334e-04 -4.4335894794112684e-03 -8.1808132686606516e-04 - 26 2.0485904052219830e-03 2.7813358642201072e-03 4.3245727170167060e-03 - 27 4.5604120224184493e-04 -1.0305523011183196e-03 2.1188057828807350e-04 - 28 -6.2544520858559939e-03 1.4127711179204101e-03 -1.8429821887785932e-03 - 29 6.4110631663490928e-04 3.1273432727030488e-03 3.7253671094343694e-03 -... diff --git a/unittest/force-styles/tests/fix-timestep-nve_sphere.yaml b/unittest/force-styles/tests/fix-timestep-nve_sphere.yaml index a072de55f6..4b815ef384 100644 --- a/unittest/force-styles/tests/fix-timestep-nve_sphere.yaml +++ b/unittest/force-styles/tests/fix-timestep-nve_sphere.yaml @@ -4,14 +4,14 @@ date_generated: Fri Mar 18 22:17:59 2022 epsilon: 5e-14 skip_tests: prerequisites: ! | - #atom full - #atom dipole - #atom sphere - #fix nve/sphere - #pair lj/cut/dipole/cut + atom full + atom dipole + atom sphere + fix nve/sphere + pair lj/cut/dipole/cut pre_commands: ! "" post_commands: ! | - pair_style lj/cut/dipole/cut 2.5 5.0 + pair_style lj/cut/dipole/cut 8.0 pair_coeff * * 0.0 3.0 fix test solute nve/sphere input_file: in.dipole diff --git a/unittest/force-styles/tests/fix-timestep-shardlow copy.yaml b/unittest/force-styles/tests/fix-timestep-shardlow copy.yaml deleted file mode 100644 index 0a9016b124..0000000000 --- a/unittest/force-styles/tests/fix-timestep-shardlow copy.yaml +++ /dev/null @@ -1,91 +0,0 @@ ---- -lammps_version: 17 Feb 2022 -date_generated: Fri Mar 18 22:17:59 2022 -epsilon: 2e-14 -skip_tests: -prerequisites: ! | - atom dpd - fix nve -pre_commands: ! "" -post_commands: ! | - fix 4 all rx kinetics.dpdrx none dense lammps_rk4 1 - set atom * d_rdx 1.00 - set atom * d_h2 0.0 - set atom * d_no2 0.0 - set atom * d_n2 0.0 - set atom * d_hcn 0.0 - set atom * d_no 0.0 - set atom * d_h2o 0.0 - set atom * d_co 0.0 - set atom * d_co2 0.0 - set atom * dpd/theta 2065.00 - timestep 0.001 - pair_style hybrid/overlay dpd/fdt/energy 16.00 234324 exp6/rx 16.00 - pair_coeff * * dpd/fdt/energy 0.0 0.05 10.0 16.00 - pair_coeff * * exp6/rx params.exp6 1fluid 1fluid exponent 1.0 1.0 16.00 - fix 1 all shardlow - fix 2 all nve - fix 3 all eos/table/rx linear table.eos 4001 KEYWORD thermo.dpdrx -input_file: in.dpdrx-shardlow -natoms: 29 -run_pos: ! |2 - 1 -2.7045559764772636e-01 2.4912159908661540e+00 -1.6695851750890134e-01 - 2 3.1004029572800829e-01 2.9612354631162883e+00 -8.5466363035055182e-01 - 3 -7.0398551409567367e-01 1.2305509955796761e+00 -6.2777526927691529e-01 - 4 -1.5818159336524433e+00 1.4837407818931854e+00 -1.2538710836034257e+00 - 5 -9.0719763673143938e-01 9.2652103885754256e-01 3.9954210488744507e-01 - 6 2.4831720509137747e-01 2.8313021474851946e-01 -1.2314233328432578e+00 - 7 3.4143527679197477e-01 -2.2646550369995716e-02 -2.5292291416062129e+00 - 8 1.1743552228749641e+00 -4.8863228576130058e-01 -6.3783432890943681e-01 - 9 1.3800524229486879e+00 -2.5274721030864977e-01 2.8353985887494298e-01 - 10 2.0510765219972789e+00 -1.4604063739897442e+00 -9.8323745066910395e-01 - 11 1.7878031944038735e+00 -1.9921863272595286e+00 -1.8890602447323932e+00 - 12 3.0063007040474412e+00 -4.9013350497870395e-01 -1.6231898104999232e+00 - 13 4.0515402959329752e+00 -8.9202011603544384e-01 -1.6400005529743578e+00 - 14 2.6066963345551839e+00 -4.1789253964855821e-01 -2.6634003608660097e+00 - 15 2.9695287185765005e+00 5.5422613164855661e-01 -1.2342022021736101e+00 - 16 2.6747029694779090e+00 -2.4124119054031508e+00 -2.3435746001955464e-02 - 17 2.2153577785226939e+00 -2.0897985186816044e+00 1.1963150794967707e+00 - 18 2.1384791188033843e+00 3.0177261773770208e+00 -3.5160827596876225e+00 - 19 1.5349125211132961e+00 2.6315969880333707e+00 -4.2472859440220647e+00 - 20 2.7641167828863153e+00 3.6833419064000221e+00 -3.9380850623312638e+00 - 21 4.9064454390208301e+00 -4.0751205255383196e+00 -3.6215576073601046e+00 - 22 4.3687453488627543e+00 -4.2054270536772504e+00 -4.4651491269372565e+00 - 23 5.7374928154769504e+00 -3.5763355905184966e+00 -3.8820297194230728e+00 - 24 2.0684115301174013e+00 3.1518221747664397e+00 3.1554242678474576e+00 - 25 1.2998381073113014e+00 3.2755513587518097e+00 2.5092990173114837e+00 - 26 2.5807438597688113e+00 4.0120175892854135e+00 3.2133398379059099e+00 - 27 -1.9613581876744359e+00 -4.3556300596085160e+00 2.1101467673534788e+00 - 28 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00 - 29 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00 -run_vel: ! |2 - 1 8.1705745750215355e-03 1.6516406624177568e-02 4.7902269490513816e-03 - 2 5.4501493264497653e-03 5.1791699524041859e-03 -1.4372931188098724e-03 - 3 -8.2298293869533471e-03 -1.2926551603583568e-02 -4.0984178763235103e-03 - 4 -3.7699042632974764e-03 -6.5722892095586034e-03 -1.1184640307556133e-03 - 5 -1.1021961013432616e-02 -9.8906780949598733e-03 -2.8410737767347836e-03 - 6 -3.9676663388061570e-02 4.6817061143308802e-02 3.7148492456495326e-02 - 7 9.1034010711748495e-04 -1.0128523385947431e-02 -5.1568251957150528e-02 - 8 7.9064711492041403e-03 -3.3507255912560130e-03 3.4557098774889522e-02 - 9 1.5644176103896980e-03 3.7365546026078196e-03 1.5047408831488810e-02 - 10 2.9201446724707314e-02 -2.9249578666046938e-02 -1.5018077196173917e-02 - 11 -4.7835962161678980e-03 -3.7481384556453390e-03 -2.3464103658842415e-03 - 12 2.2696453478564947e-03 -3.4774151000032500e-04 -3.0640766808544074e-03 - 13 2.7531740679274967e-03 5.8171062119749019e-03 -7.9467451203004726e-04 - 14 3.5246182394862522e-03 -5.7939995493321130e-03 -3.9478430939281980e-03 - 15 -1.8547943547235332e-03 -5.8554729996935298e-03 6.2938485237843487e-03 - 16 1.8681499891767241e-02 -1.3262466107722061e-02 -4.5638651214503466e-02 - 17 -1.2896270000483427e-02 9.7527665388161214e-03 3.7296535433762990e-02 - 18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04 - 19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03 - 20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03 - 21 -9.5568188553430398e-04 1.6594630943762931e-04 -1.8199788009966615e-04 - 22 -3.3137518957653462e-03 -2.8683968287936054e-03 3.6384389958326871e-03 - 23 2.4209481134686401e-04 -4.5457709985051130e-03 2.7663581642115042e-03 - 24 2.5447450568861086e-04 4.8412447786110117e-04 -4.8021914527341357e-04 - 25 4.3722771097312743e-03 -4.5184411669545515e-03 2.5200952006556795e-03 - 26 -1.9250110555001179e-03 -3.0342169883610837e-03 3.5062814567984532e-03 - 27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04 - 28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03 - 29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03 -... diff --git a/unittest/force-styles/tests/fix-timestep-shardlow.yaml b/unittest/force-styles/tests/fix-timestep-shardlow.yaml deleted file mode 100644 index 02dc9b35c7..0000000000 --- a/unittest/force-styles/tests/fix-timestep-shardlow.yaml +++ /dev/null @@ -1,1753 +0,0 @@ ---- -lammps_version: 17 Apr 2024 -tags: generated -date_generated: Sat Jun 8 15:15:48 2024 -epsilon: 2e-14 -skip_tests: -prerequisites: ! | - atom dpd - fix nve -pre_commands: ! "" -post_commands: ! "fix 4 all rx kinetics.dpdrx none dense lammps_rk4 1\nset atom - * d_rdx 1.00\nset atom * d_h2 0.0\nset atom * d_no2 0.0\nset - \ atom * d_n2 0.0\nset atom * d_hcn 0.0\nset atom - * d_no 0.0\nset atom * d_h2o 0.0\nset atom * d_co 0.0\nset - \ atom * d_co2 0.0\nvelocity\tall create 2065.0 875661 dist gaussian\nset - \ atom * dpd/theta 2065.00\ntimestep 0.001\npair_style hybrid/overlay - dpd/fdt/energy 16.00 234324 exp6/rx 16.00\npair_coeff * * dpd/fdt/energy 0.0 0.05 - 10.0 16.00\npair_coeff * * exp6/rx params.exp6 1fluid 1fluid exponent 1.0 1.0 16.00\nfix - test all shardlow\nfix 2 all nve\nfix 3 all eos/table/rx - linear table.eos 4001 KEYWORD thermo.dpdrx\n" -input_file: in.dpdrx-shardlow -natoms: 864 -run_pos: ! |2 - 1 9.6186342850084350e-01 2.7433230356615304e+00 1.6510152944268903e+00 - 2 6.7168975308928811e+00 2.7089462899927375e+00 4.9679595103826033e+00 - 3 1.0539587258012030e+01 8.1397749458645343e+00 5.0016584060185192e+00 - 4 4.8219127665996941e+00 8.1450149633516986e+00 1.6760232662958758e+00 - 5 9.8105476389242607e-01 2.7017160584643847e+00 8.3115927520249819e+00 - 6 6.7080935093015945e+00 2.6855847178334500e+00 1.1627091610192691e+01 - 7 1.0541361932738729e+01 8.1458261215469729e+00 1.1644989740714538e+01 - 8 4.8092800161611153e+00 8.1612692827115811e+00 8.3254472597691862e+00 - 9 9.1773767447484689e-01 2.7252053901328606e+00 1.4938241150534942e+01 - 10 6.7094608235603177e+00 2.7169801735759238e+00 1.8312006288392219e+01 - 11 1.0499134406213400e+01 8.1267151115721745e+00 1.8276731258529406e+01 - 12 4.8027281695620143e+00 8.1306546716035104e+00 1.4980259536026002e+01 - 13 9.7656149288030492e-01 2.7075328439918871e+00 2.1634925956765660e+01 - 14 6.6821389431814140e+00 2.7093245128867003e+00 2.4943067062963024e+01 - 15 1.0581989120672420e+01 8.1708066229014431e+00 2.4914098575735224e+01 - 16 4.7842004135011305e+00 8.1408353924241652e+00 2.1606883086924199e+01 - 17 9.3298860186431887e-01 2.7392339941048922e+00 2.8249284147072537e+01 - 18 6.7445641074609082e+00 2.7653117488818997e+00 3.1568380973726107e+01 - 19 1.0549174343904090e+01 8.1431309015892044e+00 3.1612609260250590e+01 - 20 4.7616694629112866e+00 8.1426288632214430e+00 2.8307909640592126e+01 - 21 9.6746371341252546e-01 2.6949163790090638e+00 3.4910648343592840e+01 - 22 6.7253771138680483e+00 2.7425938872264917e+00 3.8233170811080271e+01 - 23 1.0582433646884562e+01 8.1548660597591152e+00 3.8270702073392741e+01 - 24 4.8329282168548087e+00 8.1736762767883651e+00 3.4930576946548491e+01 - 25 1.2501767777989661e+01 2.7121865053138441e+00 1.6647559218887054e+00 - 26 1.8263979299633966e+01 2.7266069011578260e+00 4.9690963977017004e+00 - 27 2.2067090875629422e+01 8.1459466140573085e+00 4.9780351048627312e+00 - 28 1.6309609554085458e+01 8.1374895516493115e+00 1.6466593194770094e+00 - 29 1.2465983096216020e+01 2.7197652034100970e+00 8.2975566942603791e+00 - 30 1.8251989972310724e+01 2.7001191027812563e+00 1.1685437199275579e+01 - 31 2.2035730640307555e+01 8.1579239733876161e+00 1.1639907440780322e+01 - 32 1.6304607549301970e+01 8.1565161241866004e+00 8.3164889974426881e+00 - 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860 -1.5758738122582934e+00 2.1566820159381739e+00 1.4746625389581631e+00 - 861 1.8658510191016326e+00 -1.5302890668832481e+00 2.8677220516448285e+00 - 862 2.4298524144063696e+00 -1.6400334272008756e+00 6.7185673514687831e+00 - 863 -3.2390695668739831e+00 2.8368819880072174e+00 -3.5237514693392495e+00 - 864 1.1426375829644349e+00 -4.6656124676068200e-01 7.4776790393419568e-01 -... diff --git a/unittest/force-styles/tests/fix-timestep-viscous.yaml b/unittest/force-styles/tests/fix-timestep-viscous.yaml deleted file mode 100644 index 53a5ff0cfb..0000000000 --- a/unittest/force-styles/tests/fix-timestep-viscous.yaml +++ /dev/null @@ -1,76 +0,0 @@ ---- -lammps_version: 17 Apr 2024 -tags: generated -date_generated: Fri Jun 7 18:38:01 2024 -epsilon: 5e-13 -skip_tests: -prerequisites: ! | - atom full - fix nve - fix viscous -pre_commands: ! "" -post_commands: ! | - fix test solute viscous 0.5 -input_file: in.fourmol -natoms: 29 -run_pos: ! |2 - 1 -2.7993683669226832e-01 2.4726588069312840e+00 -1.7200860244148433e-01 - 2 3.0197083955402204e-01 2.9515239068888608e+00 -8.5689735572907566e-01 - 3 -6.9435377880558602e-01 1.2440473127136711e+00 -6.2233801468892025e-01 - 4 -1.5771614164685133e+00 1.4915333140468066e+00 -1.2487126845040522e+00 - 5 -8.9501761359359255e-01 9.3568128743071344e-01 4.0227731871484346e-01 - 6 2.9412607937706009e-01 2.2719282656652909e-01 -1.2843094067857870e+00 - 7 3.4019871062879609e-01 -9.1277350075786561e-03 -2.4633113224304561e+00 - 8 1.1641187171852805e+00 -4.8375305955385234e-01 -6.7659823767368688e-01 - 9 1.3777459838125838e+00 -2.5366338669522998e-01 2.6877644730326306e-01 - 10 2.0185283555536988e+00 -1.4283966846517357e+00 -9.6733527271133024e-01 - 11 1.7929780509347666e+00 -1.9871047540768743e+00 -1.8840626643185674e+00 - 12 3.0030247876861225e+00 -4.8923319967572748e-01 -1.6188658531537248e+00 - 13 4.0447273787895934e+00 -9.0131998547446246e-01 -1.6384447268320836e+00 - 14 2.6033152817257075e+00 -4.0789761505963579e-01 -2.6554413538823063e+00 - 15 2.9756315249791303e+00 5.6334269722969288e-01 -1.2437650754599008e+00 - 16 2.6517554244980306e+00 -2.3957110424978438e+00 3.2908335999178327e-02 - 17 2.2309964792710639e+00 -2.1022918943319384e+00 1.1491948328949437e+00 - 18 2.1384791188033843e+00 3.0177261773770208e+00 -3.5160827596876225e+00 - 19 1.5349125211132961e+00 2.6315969880333707e+00 -4.2472859440220647e+00 - 20 2.7641167828863153e+00 3.6833419064000221e+00 -3.9380850623312638e+00 - 21 4.9064454390208301e+00 -4.0751205255383196e+00 -3.6215576073601046e+00 - 22 4.3687453488627543e+00 -4.2054270536772504e+00 -4.4651491269372565e+00 - 23 5.7374928154769504e+00 -3.5763355905184966e+00 -3.8820297194230728e+00 - 24 2.0684115301174013e+00 3.1518221747664397e+00 3.1554242678474576e+00 - 25 1.2998381073113014e+00 3.2755513587518097e+00 2.5092990173114837e+00 - 26 2.5807438597688113e+00 4.0120175892854135e+00 3.2133398379059099e+00 - 27 -1.9613581876744359e+00 -4.3556300596085160e+00 2.1101467673534788e+00 - 28 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00 - 29 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00 -run_vel: ! |2 - 1 7.7867804888392077e-04 5.8970331623292821e-04 -2.2179517633030531e-04 - 2 2.7129529964126462e-03 4.6286427111164284e-03 3.5805549693846352e-03 - 3 -1.2736791029204805e-03 1.6108674226414498e-03 -3.3618185901550799e-04 - 4 -9.2828595122009308e-04 -1.2537885319521818e-03 -4.1204974953432108e-03 - 5 -1.1800848061603740e-03 7.5424401975844038e-04 6.9023177964912290e-05 - 6 -3.0914004879905335e-04 1.2755385764678133e-03 7.9574303350202582e-04 - 7 -1.1037894966874103e-04 -7.6764845099077425e-04 -7.7217630460203659e-04 - 8 3.9060281273221989e-04 -8.1444231918053418e-04 1.5134641148324972e-04 - 9 1.2475530960659720e-03 -2.6608454451432528e-03 1.1117602907112732e-03 - 10 4.5008983776042893e-04 4.9530197647538077e-04 -2.3336234361093645e-04 - 11 -3.6977669078869707e-04 -1.5289071951960539e-03 -2.9176389881837113e-03 - 12 1.0850834530183159e-03 -6.4965897903201833e-04 -1.2971152622619948e-03 - 13 4.0754559196230639e-03 3.5043502394946119e-03 -7.8324487687854666e-04 - 14 -1.3837220448746613e-04 -4.0656048637594394e-03 -3.9333461173944500e-03 - 15 -4.3301707382721859e-03 -3.1802661664634938e-03 3.2037919043360571e-03 - 16 -9.6715751018414326e-05 -5.0016572678960377e-04 1.4945658875149626e-03 - 17 6.5692180538157174e-04 3.6635779995305095e-04 8.3495414466050911e-04 - 18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04 - 19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03 - 20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03 - 21 -9.5568188553430398e-04 1.6594630943762931e-04 -1.8199788009966615e-04 - 22 -3.3137518957653462e-03 -2.8683968287936054e-03 3.6384389958326871e-03 - 23 2.4209481134686401e-04 -4.5457709985051130e-03 2.7663581642115042e-03 - 24 2.5447450568861086e-04 4.8412447786110117e-04 -4.8021914527341357e-04 - 25 4.3722771097312743e-03 -4.5184411669545515e-03 2.5200952006556795e-03 - 26 -1.9250110555001179e-03 -3.0342169883610837e-03 3.5062814567984532e-03 - 27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04 - 28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03 - 29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03 -... diff --git a/unittest/force-styles/tests/in.dpdrx-shardlow b/unittest/force-styles/tests/in.dpdrx-shardlow deleted file mode 100644 index d81cc2bcf6..0000000000 --- a/unittest/force-styles/tests/in.dpdrx-shardlow +++ /dev/null @@ -1,58 +0,0 @@ -# Example for running DPD-RX - -boundary p p p -units metal # ev, ps -atom_style dpd -atom_modify map array -#fix 4 all rx kinetics.dpdrx none dense lammps_rk4 1 - -lattice hcp 6.6520898 origin 0.0833333333333 0.25 0.25 orient z 1 0 0 orient x 0 1 0 orient y 0 0 1 -region box block 0 6.0 0 6.0 0.0 6.0 units lattice -create_box 2 box -region atoms block 0 6.0 0 6.0 0.0 6.0 units lattice -create_atoms 1 region atoms - -comm_modify mode single vel yes -mass * 222.12 - -#Set concentrations -#set atom * d_rdx 1.00 -#set atom * d_h2 0.0 -#set atom * d_no2 0.0 -#set atom * d_n2 0.0 -#set atom * d_hcn 0.0 -#set atom * d_no 0.0 -#set atom * d_h2o 0.0 -#set atom * d_co 0.0 -#set atom * d_co2 0.0 - -#Set the kinetic temperature of the particles -#velocity all create 2065.0 875661 dist gaussian - -#Set the internal temperature of the particles -#set atom * dpd/theta 2065.00 - -#timestep 0.001 - -#pair_style hybrid/overlay dpd/fdt/energy 16.00 234324 exp6/rx 16.00 -#pair_coeff * * dpd/fdt/energy 0.0 0.05 10.0 16.00 -#pair_coeff * * exp6/rx params.exp6 1fluid 1fluid exponent 1.0 1.0 16.00 - -#fix 1 all shardlow -#fix 2 all nve -#fix 3 all eos/table/rx linear table.eos 4001 KEYWORD thermo.dpdrx - -#compute dpdU all dpd -#compute dpdUatom all dpd/atom -#compute crdx all property/atom d_rdx - -#variable totEnergy equal pe+c_dpdU[1]+c_dpdU[2]+c_dpdU[3] - -#thermo 1 -#thermo_style custom step temp press vol pe ke c_dpdU[1] c_dpdU[2] c_dpdU[3] v_totEnergy c_dpdU[4] -#thermo_modify format float %15.8f flush yes - -#dump 2 all custom 1 dump.dpdrx id x y z vx vy vz c_dpdUatom[1] c_dpdUatom[2] c_dpdUatom[3] c_dpdUatom[4] c_crdx -#dump_modify 2 sort id - -#run 10 diff --git a/unittest/force-styles/tests/kinetics.dpdrx b/unittest/force-styles/tests/kinetics.dpdrx deleted file mode 100644 index ebc76294be..0000000000 --- a/unittest/force-styles/tests/kinetics.dpdrx +++ /dev/null @@ -1,12 +0,0 @@ -# reaction equations and parameters -# multiple entries can be added to this file -# these entries are in LAMMPS "metal" units: -# Arr = 1/picosec or Angstroms^3/mol/picosec; Ern = eV - -# format of a single entry (one or more lines): -# rxn equation, Arn, Ern - -1.0 rdx = 3.0 hcn + 1.5 no2 + 1.5 no + 1.5 h2o 2.51000000000000E+04 0.0 1.912325921964536 -1.0 hcn + 1.0 no2 = 1.0 no + 0.5 n2 + 0.5 h2 + 1.0 co 2.49081028001241E+01 0.0 1.344265387322009 -1.0 hcn + 1.0 no = 1.0 co + 1.0 n2 + 0.5 h2 4.98162056E+00 0.0 1.517718985686140 -1.0 no + 1.0 co = 0.5 n2 + 1.0 co2 1.66054018667494E+06 0.0 6.938245245 diff --git a/unittest/force-styles/tests/params.exp6 b/unittest/force-styles/tests/params.exp6 deleted file mode 100644 index 04864bb9db..0000000000 --- a/unittest/force-styles/tests/params.exp6 +++ /dev/null @@ -1,16 +0,0 @@ -# rx parameters for various molecules -# multiple entries can be added to this file, LAMMPS reads the ones it needs -# these entries are in LAMMPS "metal" units: -# alpha = unitless; epsilon = eV; rho = Angstroms; - -# format of a single entry (one or more lines): -# species, exp6, alpha, epsilon, rm - -hcn exp6 13.57 0.030862657941745 5.3725 -no2 exp6 13.57 0.029126283357001 4.2744 -no exp6 13.10 0.013090454747817 3.7142 -h2o exp6 11.01 0.022473771300313 3.5348 -co exp6 13.24 0.0086353397713660428 4.1759 -co2 exp6 14.09 0.019672305322873507 4.1757 -h2 exp6 11.23 0.002618780329051 3.4925 -n2 exp6 12.97 0.008635339808299 4.1778 diff --git a/unittest/force-styles/tests/table.eos b/unittest/force-styles/tests/table.eos deleted file mode 100644 index d4a4085261..0000000000 --- a/unittest/force-styles/tests/table.eos +++ /dev/null @@ -1,4006 +0,0 @@ -# EOS TABLE FROM MARTIN - -KEYWORD -N 4001 rdx h2 no2 n2 hcn no h2o co co2 - -1 0.00 -4.69225982859849288786e-01 -8.95260588880977536963e-02 -1.18526952517906569717e-01 -9.15809242071203427615e-02 -1.12576258266148046538e-01 -9.41081115411522145520e-02 -1.01883310117228328973e-01 -9.24290185576487621777e-02 -1.23100093449991648820e-01 -2 5.00 -4.61827796466670492670e-01 -8.80246995238731788636e-02 -1.16539245784660905336e-01 -9.00451045825909901499e-02 -1.10688345163954912631e-01 -9.25299107774215923161e-02 -1.00174718634446741072e-01 -9.08789763211378803787e-02 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4.84473022726401154614e+01 3.85233696893567900688e+00 6.88605975682709203767e+00 3.79907239893705783729e+00 6.08237475229279755951e+00 3.80452061572089039743e+00 5.92577554220313906796e+00 3.90056093935031578113e+00 6.59456421423011729388e+00 -2001 10000.00 4.84735847083904687338e+01 3.85432116151518933123e+00 6.89034270707215057428e+00 3.80132887816895337352e+00 6.08565506153685031876e+00 3.80655151499322697006e+00 5.92906630879425033953e+00 3.90315930093100682541e+00 6.59875057683478161152e+00 -2002 10005.00 4.84998673013642189744e+01 3.85630484060530509538e+00 6.89462608762433060150e+00 3.80358593960423618796e+00 6.08893537091563707975e+00 3.80858229954532623296e+00 5.93235672724483809048e+00 3.90575906935552863430e+00 6.60293776208998295374e+00 -2003 10010.00 4.85261498943379834259e+01 3.85828800592619280962e+00 6.89890989826598222123e+00 3.80584358359528529547e+00 6.09221568004568414523e+00 3.81061296904553925557e+00 5.93564679731652589112e+00 3.90836024543228122141e+00 6.60712576883494051572e+00 -2004 10015.00 4.85524324873117478774e+01 3.86027065720838757912e+00 6.90319413881055332638e+00 3.80810181051520979523e+00 6.09549598928973690448e+00 3.81264352314148302625e+00 5.93893651880203421456e+00 3.91096282995929955817e+00 6.61131459590887349265e+00 -2005 10020.00 4.85787150802855123288e+01 3.86225279417205857868e+00 6.90747880903003341757e+00 3.81036062070602277174e+00 6.09877629858560954546e+00 3.81467396148078119467e+00 5.94222589146298574292e+00 3.91356682374498499044e+00 6.61550424213027898901e+00 -2006 10025.00 4.86049976732592696749e+01 3.86423441656846655690e+00 6.91176390873787038771e+00 3.81262001455119747817e+00 6.10205660781929992709e+00 3.81670428373178083348e+00 5.94551491510246421512e+00 3.91617222759773619956e+00 6.61969470631764522750e+00 -2007 10030.00 4.86312802662330270209e+01 3.86621552412814573074e+00 6.91604943772677849267e+00 3.81487999239274921948e+00 6.10533691707371684032e+00 3.81873448954210381601e+00 5.94880358951318743976e+00 3.91877904228449702728e+00 6.62388598731019495602e+00 -2008 10035.00 4.86575628592067985778e+01 3.86819611657126527504e+00 6.92033539578947998194e+00 3.81714055460378531848e+00 6.10861722632813286538e+00 3.82076457855936890695e+00 5.95209191446714491747e+00 3.92138726862403075302e+00 6.62807808392641817363e+00 -2009 10040.00 4.86838454521805488184e+01 3.87017619365944964827e+00 6.92462178271868911139e+00 3.81940170152632108014e+00 6.11189753562400728271e+00 3.82279455046229088566e+00 5.95537988976741949898e+00 3.92399690737291750864e+00 6.63227099497444694265e+00 -2010 10045.00 4.87101280451543132699e+01 3.87215575512323395557e+00 6.92890859831749050812e+00 3.82166343352309967329e+00 6.11517784488878746174e+00 3.82482440487776065297e+00 5.95866751521709225869e+00 3.92660795931882899978e+00 6.63646471927277126213e+00 -2011 10050.00 4.87364106381280777214e+01 3.87413480070351479156e+00 6.93319584238896613471e+00 3.82392575094650144507e+00 6.11845815411211280122e+00 3.82685414148449165594e+00 5.96195479060888011702e+00 3.92922042524943737618e+00 6.64065925562951964167e+00 -2012 10055.00 4.87626932311018350674e+01 3.87611333014118963902e+00 6.93748351470510549177e+00 3.82618865414890496623e+00 6.12173846338725713423e+00 3.82888375993010399156e+00 5.96524171574586681288e+00 3.93183430592132143744e+00 6.64485460286318652123e+00 -2013 10060.00 4.87889758240755995189e+01 3.87809134320824888675e+00 6.94177161508971618531e+00 3.82845214349305429380e+00 6.12501877267276739758e+00 3.83091325987258324304e+00 5.96852829042077193122e+00 3.93444960210142502532e+00 6.64905075978189685770e+00 -2014 10065.00 4.88152584170493639704e+01 3.88006883962486126549e+00 6.94606014332515631082e+00 3.83071621930023598068e+00 6.12829908191681926866e+00 3.83294264098027825938e+00 5.97181451445740307804e+00 3.93706631455669109343e+00 6.65324772518341767125e+00 -2015 10070.00 4.88415410100231142110e+01 3.88204581916301538769e+00 6.95034909921450427817e+00 3.83298088194355868197e+00 6.13157939121269279781e+00 3.83497190291117195926e+00 5.97510038766920636988e+00 3.93968444403333473147e+00 6.65744549787587658329e+00 -2016 10075.00 4.88678236029968857679e+01 3.88402228157397511055e+00 6.95463848255048144864e+00 3.83524613176503725853e+00 6.13485970041528982932e+00 3.83700104531288666010e+00 5.97838590984890139168e+00 3.94230399129830022531e+00 6.66164407664667379549e+00 -2017 10080.00 4.88941061959706431139e+01 3.88599822660900118265e+00 6.95892829313616623210e+00 3.83751196910668657125e+00 6.13814000969043416234e+00 3.83903006786413492080e+00 5.98167108082029752580e+00 3.94492495708743851068e+00 6.66584346030393781746e+00 -2018 10085.00 4.89203887889444004600e+01 3.88797365402971806247e+00 6.96321853075391494770e+00 3.83977839432088696725e+00 6.14142031893448692159e+00 3.84105897020217224025e+00 5.98495590039684088879e+00 3.94754734214696512140e+00 6.67004364764543122845e+00 -2019 10090.00 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1.19952935072014934548e+01 1.03362403836997565065e+01 1.49740671346058373814e+01 -3984 19915.00 1.00591966568104069779e+02 7.01210570135427690985e+00 1.60494157627615763317e+01 8.90310405975318985838e+00 1.25905083252752447720e+01 7.43328921378964402322e+00 1.19982102470905367397e+01 1.03390343440715763990e+01 1.49779462025414833448e+01 -3985 19920.00 1.00618249161077812914e+02 7.01343954480867370904e+00 1.60544073694978273181e+01 8.90551846731525209577e+00 1.25937886346229390711e+01 7.43489336980460535642e+00 1.20011263208787930523e+01 1.03418276550806371716e+01 1.49818252107799079198e+01 -3986 19925.00 1.00644531754051584471e+02 7.01477293354849162910e+00 1.60593999120087786991e+01 8.90793287494986429920e+00 1.25970689438669900539e+01 7.43649714947832229939e+00 1.20040417193422115361e+01 1.03446203192765029399e+01 1.49857041648140825174e+01 -3987 19930.00 1.00670814347025341817e+02 7.01610586339699970893e+00 1.60643933971347401268e+01 8.91034728254301811035e+00 1.26003492531110428132e+01 7.43810055039596029758e+00 1.20069564330494618076e+01 1.03474123391569214903e+01 1.49895830700333387853e+01 -3988 19935.00 1.00697096939999099163e+02 7.01743833014637186096e+00 1.60693878322342200704e+01 8.91276169014653696365e+00 1.26036295624587371123e+01 7.43970357017377370568e+00 1.20098704525692081546e+01 1.03502037172714622670e+01 1.49934619320342950033e+01 -3989 19940.00 1.00723379532972870720e+02 7.01877032955769042388e+00 1.60743832243548077088e+01 8.91517609776042085912e+00 1.26069098715991501081e+01 7.44130620637620143754e+00 1.20127837685737635098e+01 1.03529944561489699595e+01 1.49973407563099243589e+01 -3990 19945.00 1.00749662125946628066e+02 7.02010185734021874282e+00 1.60793795807513753005e+01 8.91759050536393971242e+00 1.26101901809468444071e+01 7.44290845656767885430e+00 1.20156963715281559502e+01 1.03557845583286418645e+01 1.50012195485604777900e+01 -3991 19950.00 1.00775944718920385412e+02 7.02143290920321838655e+00 1.60843769086787951039e+01 8.92000491294673203413e+00 1.26134704900872556266e+01 7.44451031827118470119e+00 1.20186082515864836040e+01 1.03585740263600545319e+01 1.50050983143825718003e+01 -3992 19955.00 1.00802227311894142758e+02 7.02276348078340095782e+00 1.60893752157028551153e+01 8.92241932055025088744e+00 1.26167507994349481493e+01 7.44611178900969949979e+00 1.20215193992137798773e+01 1.03613628628031371193e+01 1.50089770595801077491e+01 -3993 19960.00 1.00828509904764260341e+02 7.02409356769675508048e+00 1.60943745089747913823e+01 8.92483372848542089173e+00 1.26200311086790009085e+01 7.44771286627511042155e+00 1.20244298046677826619e+01 1.03641510702489139106e+01 1.50128557896460534948e+01 -3994 19965.00 1.00854792497738017687e+02 7.02542316552816981101e+00 1.60993747961640387700e+01 8.92724813578838016781e+00 1.26233114179230518914e+01 7.44931354753857810636e+00 1.20273394578953194411e+01 1.03669386511536796291e+01 1.50167345105915917003e+01 -3995 19970.00 1.00881075090711789244e+02 7.02675226982108380724e+00 1.61043760847327455110e+01 8.92966254340226406327e+00 1.26265917271671082034e+01 7.45091383026089548736e+00 1.20302483491541334359e+01 1.03697256081395501326e+01 1.50206132281169750797e+01 -3996 19975.00 1.00907357683685546590e+02 7.02808087607747733472e+00 1.61093783823503500230e+01 8.93207695100578291658e+00 1.26298720365148025024e+01 7.45251371187176658850e+00 1.20331564682874052608e+01 1.03725119437975514813e+01 1.50244919481297465325e+01 -3997 19980.00 1.00933640276659318147e+02 7.02940897976823819704e+00 1.61143816965826438548e+01 8.93449135859894028044e+00 1.26331523457588534853e+01 7.45411318979053127975e+00 1.20360638052419552935e+01 1.03752976607187079594e+01 1.50283706766410780631e+01 -3998 19985.00 1.00959922869633089704e+02 7.03073657632279669372e+00 1.61193860352027051874e+01 8.93690576625427901547e+00 1.26364326533446504897e+01 7.45571226139507015063e+00 1.20389703497573243851e+01 1.03780827613904058637e+01 1.50322494195585072418e+01 -3999 19990.00 1.00986205462606832839e+02 7.03206366116021985846e+00 1.61243914059836086494e+01 8.93932017382670451866e+00 1.26397129648688064663e+01 7.45731092407363060914e+00 1.20418760916766931501e+01 1.03808672485073110181e+01 1.50361281828932202842e+01 -4000 19995.00 1.01012488055580590185e+02 7.03339022961666149314e+00 1.61293978168020721853e+01 8.94173458141986188252e+00 1.26429932734910117631e+01 7.45890917516263751708e+00 1.20447810205323211363e+01 1.03836511245568061668e+01 1.50400069727600307345e+01 -4001 20000.00 1.01038770648554361742e+02 7.03471627701791568654e+00 1.61344052755348137396e+01 8.94414898897155907775e+00 1.26462735827350645224e+01 7.46050701199851928891e+00 1.20476851259601023258e+01 1.03864343922335553572e+01 1.50438857951701212556e+01 diff --git a/unittest/force-styles/tests/thermo.dpdrx b/unittest/force-styles/tests/thermo.dpdrx deleted file mode 100644 index 9d616e734f..0000000000 --- a/unittest/force-styles/tests/thermo.dpdrx +++ /dev/null @@ -1,17 +0,0 @@ -# rx heats of formation for various molecules -# multiple entries can be added to this file, LAMMPS reads the ones it needs -# the entries are in LAMMPS "metal" units (eV) -# Be sure the units are consistent with your input file - -# format of a single entry (one or more lines): -# species DeltaHformation - -rdx 1.989907438211819 -h2 0.000000000000000 -no2 0.343004076201018 -n2 0.000000000000000 -hcn 1.400635733970104 -no 0.935781955892458 -h2o -2.506184777415379 -co -1.145533746031845 -co2 -4.078501848437456 From 424fb7ce0626cad9e2aa069ca7de59e083024b5c Mon Sep 17 00:00:00 2001 From: alphataubio Date: Thu, 13 Jun 2024 12:28:49 -0400 Subject: [PATCH 018/314] Revert "Update dihedral-charmmfsw.yaml" This reverts commit 1eb8afcba4403cbafe61d8ab4015961eb9062d18. --- .../tests/dihedral-charmmfsw.yaml | 138 +++++++++--------- 1 file changed, 65 insertions(+), 73 deletions(-) diff --git a/unittest/force-styles/tests/dihedral-charmmfsw.yaml b/unittest/force-styles/tests/dihedral-charmmfsw.yaml index 7471d01703..6d2035acc5 100644 --- a/unittest/force-styles/tests/dihedral-charmmfsw.yaml +++ b/unittest/force-styles/tests/dihedral-charmmfsw.yaml @@ -1,24 +1,16 @@ --- -lammps_version: 17 Apr 2024 -tags: generated -date_generated: Fri Jun 7 16:23:40 2024 -epsilon: 5e-12 +lammps_version: 17 Feb 2022 +date_generated: Fri Mar 18 22:18:02 2022 +epsilon: 5.0e-12 skip_tests: prerequisites: ! | atom full dihedral charmmfsw - pair lj/charmmfsw/coul/long - kspace ewald pre_commands: ! "" post_commands: ! | special_bonds charmm - pair_style lj/charmmfsw/coul/long 7.0 8.0 + pair_style lj/charmmfsw/coul/charmmfsh 7.0 8.0 pair_coeff * * 0.1 3.0 - pair_modify mix arithmetic - pair_modify table 0 - kspace_style ewald 1.0e-6 - kspace_modify gewald 0.3 - kspace_modify compute no input_file: in.fourmol dihedral_style: charmmfsw dihedral_coeff: ! | @@ -31,68 +23,68 @@ extract: ! "" natoms: 29 init_energy: 1317.959844120986 init_stress: ! |2- - 1.1266474992363544e+02 -1.4270359924600985e+01 -9.8394389999034431e+01 -1.4122826669412839e+02 1.1178234052730829e+02 -5.8711817976295805e+01 + 1.1266474992363544e+02 -1.4270359924600960e+01 -9.8394389999034431e+01 -1.4122826669412839e+02 1.1178234052730829e+02 -5.8711817976295805e+01 init_forces: ! |2 - 1 -8.4495823087185045e+00 -4.2093267311705702e+01 1.3127601096975565e+02 - 2 3.2955286246430603e+01 1.4197862367303932e+01 6.5737468396698198e+00 - 3 5.5379495674167998e+01 1.1132071223210043e+02 -3.9482412875033083e+02 - 4 -1.1858181316779913e+02 -2.8990527442440381e+01 1.2941802628776989e+02 - 5 -1.1725492019162079e+01 4.9957619825587676e+00 -3.0833481208284885e-02 - 6 1.0265333887870889e+02 2.6871874547968563e+01 1.1613264119135926e+02 - 7 -8.8669444103938488e+01 -2.3270351424100422e+01 3.3781558210189599e+00 - 8 -5.6033173544494232e+01 1.5086553258749724e+01 -6.4873650226542736e+01 - 9 -1.0305783201835528e+02 -4.1694415283402950e+00 3.5635076710354952e+01 - 10 -4.3800895211309843e+01 -1.5717189146372669e+02 1.3863857167187743e+02 - 11 -2.1612127645703450e+02 -3.3255620636228798e+02 1.4567907068057804e+02 - 12 7.0801896755869336e+01 -4.9080793932425259e+01 1.0551732324411901e+01 - 13 1.3070532642211209e+01 3.5439498581558277e+00 -1.7387037727207378e+01 - 14 2.1125526955379084e+02 4.1303923294612446e+02 -1.8185565171257250e+02 - 15 6.6273615987383451e+01 7.9487781984517156e+01 -9.6811594036094661e+01 - 16 7.8648715327068601e+01 3.2632780804105394e+01 5.6133424643389045e+00 - 17 1.6997670471627025e+01 -6.3564865442710733e+01 3.0643412719807134e+01 - 18 -2.9782217093586932e-01 9.0977876216714204e-01 5.3713429327160087e+00 - 19 -6.6315223000143964e-01 -1.7839727477482548e+00 -1.1513239800708586e+00 - 20 2.0674863286431353e-01 7.2059999679532930e-02 -1.6408287496352498e+00 - 21 -1.8073798905964571e+00 2.1168316232834064e-01 4.1082142847656966e+00 - 22 3.2816238237015610e-01 2.8407694001718581e-01 -1.6814470254759213e+00 - 23 7.0151519587332423e-01 3.9079005819215124e-01 -1.5341532061974170e+00 - 24 1.1307164354518966e+00 -2.5367929767337531e+00 1.5248610042874839e+00 - 25 -1.4493138048482663e+00 8.2285992018801579e-01 -1.7696224878524753e+00 - 26 -3.8764215782897815e-01 1.1220736742810804e+00 -7.9026410030298877e-01 - 27 -1.6517613920874896e-01 -2.6637900606557841e+00 7.6582304907420817e-01 - 28 -1.1637543282823337e-01 1.2457697274803017e+00 -4.7750942874139402e-01 - 29 9.2340647324242942e-01 1.6462984669571890e+00 -4.8198403955260793e-01 -run_energy: 1317.1311369402445 + 1 -8.9693997732828734e+00 -4.2090832180473811e+01 1.3129896410266406e+02 + 2 3.2939174268614089e+01 1.3776993828220547e+01 6.6047608190284564e+00 + 3 5.5339891213774308e+01 1.1132435962327280e+02 -3.9478906486222957e+02 + 4 -1.1853376295969241e+02 -2.8731355857128989e+01 1.2940461683448865e+02 + 5 -1.1704542931552981e+01 5.1612910145764337e+00 1.1531982356444204e-01 + 6 1.0315985347478912e+02 2.7858195004320272e+01 1.1495266502109652e+02 + 7 -8.8909058225650583e+01 -2.3837347272152069e+01 3.9392213448182849e+00 + 8 -5.5853617515784052e+01 1.3539223737174332e+01 -6.3713599961688189e+01 + 9 -1.0311156651288640e+02 -3.6164116725708757e+00 3.5075828453521936e+01 + 10 -4.3826637468354527e+01 -1.5710289244173734e+02 1.3864307003008477e+02 + 11 -2.1622582834796196e+02 -3.3219826841101195e+02 1.4556774326995796e+02 + 12 7.1412702974492348e+01 -4.9974052650356612e+01 1.0723258124306223e+01 + 13 1.2983841333488790e+01 3.6226253549259608e+00 -1.7369216643277348e+01 + 14 2.1111361658245866e+02 4.1312473179030422e+02 -1.8177665169218727e+02 + 15 6.6205967662062449e+01 7.9562081373822039e+01 -9.6816806108613221e+01 + 16 7.8024062158787302e+01 3.4094331075850761e+01 5.9763314082458487e+00 + 17 1.7445214070241107e+01 -6.4435014330300476e+01 2.9813113022057500e+01 + 18 2.0800160412943211e-01 2.2891124106778022e+00 3.4660835897877700e+00 + 19 -8.0963080390688746e-01 -2.4045945217436877e+00 -1.8583563864926739e-01 + 20 -3.8753637434211785e-02 -5.5448402782730866e-01 -6.7086657947375039e-01 + 21 -1.3905969243613909e+00 9.2263911023596146e-01 2.4245678407761346e+00 + 22 1.3613731081665018e-01 8.4084293030416840e-02 -8.1025131035386821e-01 + 23 4.1866083933707599e-01 -5.5509350762570908e-02 -7.0997382727305158e-01 + 24 7.1694861345295280e-01 -2.3511767137443013e-01 8.0781359710835909e-01 + 25 -1.0629765873976795e+00 -1.8433966653787029e-01 -1.2964080715678894e+00 + 26 -3.5304755132121918e-01 -1.9129024515386733e-01 -4.7932022297094667e-01 + 27 -7.5085140414840501e-01 -2.1332740916449014e-01 -3.4556428061080330e-01 + 28 3.0509542011027740e-01 4.6221002204910822e-02 8.8498260667955922e-02 + 29 1.1311031171809240e+00 4.1894808967987129e-01 6.1703656720310460e-02 +run_energy: 1317.131427833181 run_stress: ! |2- - 1.1432070958868700e+02 -1.5600786121398151e+01 -9.8719923467288822e+01 -1.4093405614329879e+02 1.1435750690497653e+02 -5.7663186847584967e+01 + 1.1432271538886499e+02 -1.5603844203952541e+01 -9.8718871184912416e+01 -1.4093580634465189e+02 1.1435865928680047e+02 -5.7664143378423546e+01 run_forces: ! |2 - 1 -8.0518901941899230e+00 -4.3096367090096322e+01 1.3313778139599958e+02 - 2 3.2013481991506723e+01 1.4077346397605854e+01 6.2522352366075085e+00 - 3 5.5810044522534213e+01 1.1281742601031006e+02 -3.9725644902356771e+02 - 4 -1.1794544358562118e+02 -2.8707833770490584e+01 1.2954158597198622e+02 - 5 -1.1838945174304827e+01 4.8504969435155152e+00 -1.1256430929176942e-01 - 6 1.0008131471340151e+02 2.3988695498148282e+01 1.1752209732799237e+02 - 7 -8.8605890744643219e+01 -2.3973375104438055e+01 3.5418409020883734e+00 - 8 -5.2308514081929204e+01 1.9010432786021454e+01 -6.6050455196203870e+01 - 9 -1.0293882135382280e+02 -3.5526976911569950e+00 3.5171689213174361e+01 - 10 -4.6209455515089303e+01 -1.5994970942668488e+02 1.3945177765533629e+02 - 11 -2.0733422054084303e+02 -3.1385034825718981e+02 1.3668559958848857e+02 - 12 7.1264960283730915e+01 -4.9640326359414779e+01 1.0687314258110199e+01 - 13 1.2743209574749716e+01 3.5012831066691179e+00 -1.6986768868030108e+01 - 14 2.0170735537873088e+02 3.9584168841694702e+02 -1.7312142652232615e+02 - 15 6.7008060372700498e+01 7.9875982479596885e+01 -9.7075109158087457e+01 - 16 8.0101160152015950e+01 3.3807719530525624e+01 5.7541986688502380e+00 - 17 1.6098998929351538e+01 -6.4721248656229804e+01 3.0611178795194018e+01 - 18 -2.9822135623464524e-01 9.0947655129928451e-01 5.3657226225040500e+00 - 19 -6.6526653675195813e-01 -1.7871810919897348e+00 -1.1480977567792316e+00 - 20 2.1028884230638495e-01 7.5822131484023461e-02 -1.6377040958987441e+00 - 21 -1.8053872424510746e+00 2.1708045024223613e-01 4.1012209567019573e+00 - 22 3.2722543009028110e-01 2.8074937789538984e-01 -1.6785706033402996e+00 - 23 7.0113324051430059e-01 3.8742198701747005e-01 -1.5306723636576418e+00 - 24 1.1285374821310161e+00 -2.5289449949122149e+00 1.5163247086300022e+00 - 25 -1.4473049896166936e+00 8.2044874733470075e-01 -1.7626433223928939e+00 - 26 -3.8678075096816217e-01 1.1184903887538962e+00 -7.8645933205507257e-01 - 27 -1.6232096948469099e-01 -2.6617496295624394e+00 7.5993032616360967e-01 - 28 -1.1760372999850954e-01 1.2449226724055906e+00 -4.7476190178894107e-01 - 29 9.2029585218534626e-01 1.6442985963932129e+00 -4.7881517440734922e-01 + 1 -8.5717926119025947e+00 -4.3091412260618227e+01 1.3316006725249042e+02 + 2 3.1997674214676874e+01 1.3654655784189870e+01 6.2828676384712061e+00 + 3 5.5770382737530170e+01 1.1281783434187146e+02 -3.9721453377879095e+02 + 4 -1.1789680795379847e+02 -2.8447706749956993e+01 1.2952665428714013e+02 + 5 -1.1819996113850017e+01 5.0146666822935302e+00 3.2281792318776925e-02 + 6 1.0058447730534851e+02 2.4972369765865452e+01 1.1633752546321533e+02 + 7 -8.8848296871465919e+01 -2.4542246520962529e+01 4.1058609991775068e+00 + 8 -5.2109635323526945e+01 1.7483153474801384e+01 -6.4894524111023628e+01 + 9 -1.0299581329057062e+02 -3.0071901661917311e+00 3.4614355229661122e+01 + 10 -4.6248656852080643e+01 -1.5989736943052526e+02 1.3946110129960286e+02 + 11 -2.0744046131487352e+02 -3.1349391104875059e+02 1.3657355191843646e+02 + 12 7.1878446763226236e+01 -5.0535379590486308e+01 1.0860480569904183e+01 + 13 1.2656630660306188e+01 3.5801817290072018e+00 -1.6968929416398453e+01 + 14 2.0156828471782353e+02 3.9593474256507108e+02 -1.7304498843642651e+02 + 15 6.6938931982383480e+01 7.9950072669406069e+01 -9.7082424123877473e+01 + 16 7.9480812177410172e+01 3.5274424529763422e+01 6.1163506563185468e+00 + 17 1.6544041468715115e+01 -6.5589692620159624e+01 2.9781616838343403e+01 + 18 2.1267286099045599e-01 2.2942619216574771e+00 3.4659719272782654e+00 + 19 -8.1337490705231874e-01 -2.4098575977295353e+00 -1.8396289009644590e-01 + 20 -3.7941149699885969e-02 -5.5340608883683873e-01 -6.6993848517114352e-01 + 21 -1.3889998509458839e+00 9.1890355468961316e-01 2.4229472564481020e+00 + 22 1.3595436261854707e-01 8.5481963099478642e-02 -8.0999717836214991e-01 + 23 4.1797076633887387e-01 -5.5351208630107784e-02 -7.0920364554695203e-01 + 24 7.1594583142507817e-01 -2.3421203522820028e-01 8.0152300676926436e-01 + 25 -1.0620978751652836e+00 -1.8302578820695936e-01 -1.2914119694215400e+00 + 26 -3.5226930669430428e-01 -1.9104656198469849e-01 -4.7741349806842143e-01 + 27 -7.4942338430179933e-01 -2.1202918409495525e-01 -3.4599837098455843e-01 + 28 3.0447869914249726e-01 4.5993592160623709e-02 8.8399467006803928e-02 + 29 1.1288622579925440e+00 4.1709427848592429e-01 6.1770301585805341e-02 ... From 360d59fc88931dae0f9d291c83492b0719b36794 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Thu, 13 Jun 2024 12:32:09 -0400 Subject: [PATCH 019/314] Create dihedral-charmmfsw-kokkos.yaml --- .../tests/dihedral-charmmfsw-kokkos.yaml | 98 +++++++++++++++++++ 1 file changed, 98 insertions(+) create mode 100644 unittest/force-styles/tests/dihedral-charmmfsw-kokkos.yaml diff --git a/unittest/force-styles/tests/dihedral-charmmfsw-kokkos.yaml b/unittest/force-styles/tests/dihedral-charmmfsw-kokkos.yaml new file mode 100644 index 0000000000..7471d01703 --- /dev/null +++ b/unittest/force-styles/tests/dihedral-charmmfsw-kokkos.yaml @@ -0,0 +1,98 @@ +--- +lammps_version: 17 Apr 2024 +tags: generated +date_generated: Fri Jun 7 16:23:40 2024 +epsilon: 5e-12 +skip_tests: +prerequisites: ! | + atom full + dihedral charmmfsw + pair lj/charmmfsw/coul/long + kspace ewald +pre_commands: ! "" +post_commands: ! | + special_bonds charmm + pair_style lj/charmmfsw/coul/long 7.0 8.0 + pair_coeff * * 0.1 3.0 + pair_modify mix arithmetic + pair_modify table 0 + kspace_style ewald 1.0e-6 + kspace_modify gewald 0.3 + kspace_modify compute no +input_file: in.fourmol +dihedral_style: charmmfsw +dihedral_coeff: ! | + 1 75.0 2 160 0.5 + 2 45.0 4 120 1.0 + 3 56.0 0 110 0.0 + 4 23.0 1 180 0.5 + 5 19.0 3 90 1.0 +extract: ! "" +natoms: 29 +init_energy: 1317.959844120986 +init_stress: ! |2- + 1.1266474992363544e+02 -1.4270359924600985e+01 -9.8394389999034431e+01 -1.4122826669412839e+02 1.1178234052730829e+02 -5.8711817976295805e+01 +init_forces: ! |2 + 1 -8.4495823087185045e+00 -4.2093267311705702e+01 1.3127601096975565e+02 + 2 3.2955286246430603e+01 1.4197862367303932e+01 6.5737468396698198e+00 + 3 5.5379495674167998e+01 1.1132071223210043e+02 -3.9482412875033083e+02 + 4 -1.1858181316779913e+02 -2.8990527442440381e+01 1.2941802628776989e+02 + 5 -1.1725492019162079e+01 4.9957619825587676e+00 -3.0833481208284885e-02 + 6 1.0265333887870889e+02 2.6871874547968563e+01 1.1613264119135926e+02 + 7 -8.8669444103938488e+01 -2.3270351424100422e+01 3.3781558210189599e+00 + 8 -5.6033173544494232e+01 1.5086553258749724e+01 -6.4873650226542736e+01 + 9 -1.0305783201835528e+02 -4.1694415283402950e+00 3.5635076710354952e+01 + 10 -4.3800895211309843e+01 -1.5717189146372669e+02 1.3863857167187743e+02 + 11 -2.1612127645703450e+02 -3.3255620636228798e+02 1.4567907068057804e+02 + 12 7.0801896755869336e+01 -4.9080793932425259e+01 1.0551732324411901e+01 + 13 1.3070532642211209e+01 3.5439498581558277e+00 -1.7387037727207378e+01 + 14 2.1125526955379084e+02 4.1303923294612446e+02 -1.8185565171257250e+02 + 15 6.6273615987383451e+01 7.9487781984517156e+01 -9.6811594036094661e+01 + 16 7.8648715327068601e+01 3.2632780804105394e+01 5.6133424643389045e+00 + 17 1.6997670471627025e+01 -6.3564865442710733e+01 3.0643412719807134e+01 + 18 -2.9782217093586932e-01 9.0977876216714204e-01 5.3713429327160087e+00 + 19 -6.6315223000143964e-01 -1.7839727477482548e+00 -1.1513239800708586e+00 + 20 2.0674863286431353e-01 7.2059999679532930e-02 -1.6408287496352498e+00 + 21 -1.8073798905964571e+00 2.1168316232834064e-01 4.1082142847656966e+00 + 22 3.2816238237015610e-01 2.8407694001718581e-01 -1.6814470254759213e+00 + 23 7.0151519587332423e-01 3.9079005819215124e-01 -1.5341532061974170e+00 + 24 1.1307164354518966e+00 -2.5367929767337531e+00 1.5248610042874839e+00 + 25 -1.4493138048482663e+00 8.2285992018801579e-01 -1.7696224878524753e+00 + 26 -3.8764215782897815e-01 1.1220736742810804e+00 -7.9026410030298877e-01 + 27 -1.6517613920874896e-01 -2.6637900606557841e+00 7.6582304907420817e-01 + 28 -1.1637543282823337e-01 1.2457697274803017e+00 -4.7750942874139402e-01 + 29 9.2340647324242942e-01 1.6462984669571890e+00 -4.8198403955260793e-01 +run_energy: 1317.1311369402445 +run_stress: ! |2- + 1.1432070958868700e+02 -1.5600786121398151e+01 -9.8719923467288822e+01 -1.4093405614329879e+02 1.1435750690497653e+02 -5.7663186847584967e+01 +run_forces: ! |2 + 1 -8.0518901941899230e+00 -4.3096367090096322e+01 1.3313778139599958e+02 + 2 3.2013481991506723e+01 1.4077346397605854e+01 6.2522352366075085e+00 + 3 5.5810044522534213e+01 1.1281742601031006e+02 -3.9725644902356771e+02 + 4 -1.1794544358562118e+02 -2.8707833770490584e+01 1.2954158597198622e+02 + 5 -1.1838945174304827e+01 4.8504969435155152e+00 -1.1256430929176942e-01 + 6 1.0008131471340151e+02 2.3988695498148282e+01 1.1752209732799237e+02 + 7 -8.8605890744643219e+01 -2.3973375104438055e+01 3.5418409020883734e+00 + 8 -5.2308514081929204e+01 1.9010432786021454e+01 -6.6050455196203870e+01 + 9 -1.0293882135382280e+02 -3.5526976911569950e+00 3.5171689213174361e+01 + 10 -4.6209455515089303e+01 -1.5994970942668488e+02 1.3945177765533629e+02 + 11 -2.0733422054084303e+02 -3.1385034825718981e+02 1.3668559958848857e+02 + 12 7.1264960283730915e+01 -4.9640326359414779e+01 1.0687314258110199e+01 + 13 1.2743209574749716e+01 3.5012831066691179e+00 -1.6986768868030108e+01 + 14 2.0170735537873088e+02 3.9584168841694702e+02 -1.7312142652232615e+02 + 15 6.7008060372700498e+01 7.9875982479596885e+01 -9.7075109158087457e+01 + 16 8.0101160152015950e+01 3.3807719530525624e+01 5.7541986688502380e+00 + 17 1.6098998929351538e+01 -6.4721248656229804e+01 3.0611178795194018e+01 + 18 -2.9822135623464524e-01 9.0947655129928451e-01 5.3657226225040500e+00 + 19 -6.6526653675195813e-01 -1.7871810919897348e+00 -1.1480977567792316e+00 + 20 2.1028884230638495e-01 7.5822131484023461e-02 -1.6377040958987441e+00 + 21 -1.8053872424510746e+00 2.1708045024223613e-01 4.1012209567019573e+00 + 22 3.2722543009028110e-01 2.8074937789538984e-01 -1.6785706033402996e+00 + 23 7.0113324051430059e-01 3.8742198701747005e-01 -1.5306723636576418e+00 + 24 1.1285374821310161e+00 -2.5289449949122149e+00 1.5163247086300022e+00 + 25 -1.4473049896166936e+00 8.2044874733470075e-01 -1.7626433223928939e+00 + 26 -3.8678075096816217e-01 1.1184903887538962e+00 -7.8645933205507257e-01 + 27 -1.6232096948469099e-01 -2.6617496295624394e+00 7.5993032616360967e-01 + 28 -1.1760372999850954e-01 1.2449226724055906e+00 -4.7476190178894107e-01 + 29 9.2029585218534626e-01 1.6442985963932129e+00 -4.7881517440734922e-01 +... From 1c4b2d460b911f0c9f21d259abd9ebc9b74e5e2a Mon Sep 17 00:00:00 2001 From: alphataubio Date: Fri, 14 Jun 2024 14:47:56 -0400 Subject: [PATCH 020/314] remove respa from kokkos_omp tests --- unittest/force-styles/test_fix_timestep.cpp | 130 +------------------- 1 file changed, 1 insertion(+), 129 deletions(-) diff --git a/unittest/force-styles/test_fix_timestep.cpp b/unittest/force-styles/test_fix_timestep.cpp index c1fd32817d..ba157fdae1 100644 --- a/unittest/force-styles/test_fix_timestep.cpp +++ b/unittest/force-styles/test_fix_timestep.cpp @@ -1003,135 +1003,7 @@ TEST(FixTimestep, kokkos_omp) } } - // rigid fixes need work to test properly with r-RESPA, - // also, torque is not supported by respa/omp - ifix = lmp->modify->find_fix("test"); - if (!utils::strmatch(lmp->modify->fix[ifix]->style, "^rigid") && !lmp->atom->torque) { - - if (!verbose) ::testing::internal::CaptureStdout(); - cleanup_lammps(lmp, test_config); - if (!verbose) ::testing::internal::GetCapturedStdout(); - - ::testing::internal::CaptureStdout(); - lmp = init_lammps(args, test_config, true); - output = ::testing::internal::GetCapturedStdout(); - if (verbose) std::cout << output; - - // lower required precision by two orders of magnitude to accommodate respa - epsilon *= 100.0; - - EXPECT_POSITIONS("run_pos (normal run, respa)", lmp->atom, test_config.run_pos, epsilon); - EXPECT_VELOCITIES("run_vel (normal run, respa)", lmp->atom, test_config.run_vel, epsilon); - - ifix = lmp->modify->find_fix("test"); - if (ifix < 0) { - FAIL() << "ERROR: no fix defined with fix ID 'test'\n"; - } else { - Fix *fix = lmp->modify->fix[ifix]; - if (fix->thermo_virial) { - EXPECT_STRESS("run_stress (normal run, respa)", fix->virial, test_config.run_stress, - 1000 * epsilon); - } - - stats.reset(); - - // global scalar - if (fix->scalar_flag) { - double value = fix->compute_scalar(); - EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon); - } - - // global vector - if (fix->vector_flag) { - int num = fix->size_vector; - EXPECT_EQ(num, test_config.global_vector.size()); - - for (int i = 0; i < num; ++i) - EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i), - 10 * epsilon); - } - if (print_stats && stats.has_data()) - std::cerr << "global_data, normal run, respa: " << stats << std::endl; - } - - if (!verbose) ::testing::internal::CaptureStdout(); - restart_lammps(lmp, test_config, false, true); - if (!verbose) ::testing::internal::GetCapturedStdout(); - - EXPECT_POSITIONS("run_pos (restart, respa)", lmp->atom, test_config.run_pos, epsilon); - EXPECT_VELOCITIES("run_vel (restart, respa)", lmp->atom, test_config.run_vel, epsilon); - - ifix = lmp->modify->find_fix("test"); - if (ifix < 0) { - FAIL() << "ERROR: no fix defined with fix ID 'test'\n"; - } else { - Fix *fix = lmp->modify->fix[ifix]; - if (fix->thermo_virial) { - EXPECT_STRESS("run_stress (restart, respa)", fix->virial, test_config.run_stress, - 1000 * epsilon); - } - - stats.reset(); - - // global scalar - if (fix->scalar_flag) { - double value = fix->compute_scalar(); - EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon); - } - - // global vector - if (fix->vector_flag) { - int num = fix->size_vector; - EXPECT_EQ(num, test_config.global_vector.size()); - - for (int i = 0; i < num; ++i) - EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i), - 10 * epsilon); - } - if (print_stats && stats.has_data()) - std::cerr << "global_data, restart, respa: " << stats << std::endl; - } - - if (lmp->atom->rmass == nullptr) { - if (!verbose) ::testing::internal::CaptureStdout(); - restart_lammps(lmp, test_config, true, true); - if (!verbose) ::testing::internal::GetCapturedStdout(); - - EXPECT_POSITIONS("run_pos (rmass, respa)", lmp->atom, test_config.run_pos, epsilon); - EXPECT_VELOCITIES("run_vel (rmass, respa)", lmp->atom, test_config.run_vel, epsilon); - - ifix = lmp->modify->find_fix("test"); - if (ifix < 0) { - FAIL() << "ERROR: no fix defined with fix ID 'test'\n"; - } else { - Fix *fix = lmp->modify->fix[ifix]; - if (fix->thermo_virial) { - EXPECT_STRESS("run_stress (rmass, respa)", fix->virial, test_config.run_stress, - 1000 * epsilon); - } - - stats.reset(); - - // global scalar - if (fix->scalar_flag) { - double value = fix->compute_scalar(); - EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon); - } - - // global vector - if (fix->vector_flag) { - int num = fix->size_vector; - EXPECT_EQ(num, test_config.global_vector.size()); - - for (int i = 0; i < num; ++i) - EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i), - 10 * epsilon); - } - if (print_stats && stats.has_data()) - std::cerr << "global_data, rmass, respa: " << stats << std::endl; - } - } - } + // skip RESPA tests for KOKKOS if (!verbose) ::testing::internal::CaptureStdout(); cleanup_lammps(lmp, test_config); From 241d36b14e76d9b19b4dd048100329fd4c913df2 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Fri, 14 Jun 2024 14:48:57 -0400 Subject: [PATCH 021/314] skip kokkos_omp test for dihedral_style_charmmfsw pair_style lj/charmmfsw/coul/charmmfsh is not available in kokkos so the kokkos unit test for dihedral_style charmmfsw fails. --- unittest/force-styles/tests/dihedral-charmmfsw.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/unittest/force-styles/tests/dihedral-charmmfsw.yaml b/unittest/force-styles/tests/dihedral-charmmfsw.yaml index 6d2035acc5..577ddbd1a2 100644 --- a/unittest/force-styles/tests/dihedral-charmmfsw.yaml +++ b/unittest/force-styles/tests/dihedral-charmmfsw.yaml @@ -2,7 +2,7 @@ lammps_version: 17 Feb 2022 date_generated: Fri Mar 18 22:18:02 2022 epsilon: 5.0e-12 -skip_tests: +skip_tests: kokkos_omp prerequisites: ! | atom full dihedral charmmfsw From 7da7e69ccb9594d763b0bdcce5c540d9658e758f Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Wed, 26 Jun 2024 15:14:55 -0400 Subject: [PATCH 022/314] Fix integer overflow for large ReaxFF systems with KOKKOS package --- src/KOKKOS/fix_acks2_reaxff_kokkos.cpp | 70 +++++++++++++------------- src/KOKKOS/fix_acks2_reaxff_kokkos.h | 27 +++++----- src/KOKKOS/fix_qeq_reaxff_kokkos.cpp | 41 +++++++-------- src/KOKKOS/fix_qeq_reaxff_kokkos.h | 19 +++---- src/KOKKOS/kokkos.cpp | 35 +++++++------ src/KOKKOS/kokkos.h | 2 +- src/KOKKOS/kokkos_type.h | 29 +++++++++++ 7 files changed, 128 insertions(+), 95 deletions(-) diff --git a/src/KOKKOS/fix_acks2_reaxff_kokkos.cpp b/src/KOKKOS/fix_acks2_reaxff_kokkos.cpp index 308df20c0e..c0b263d736 100644 --- a/src/KOKKOS/fix_acks2_reaxff_kokkos.cpp +++ b/src/KOKKOS/fix_acks2_reaxff_kokkos.cpp @@ -53,7 +53,8 @@ FixACKS2ReaxFFKokkos(LAMMPS *lmp, int narg, char **arg) : datamask_read = X_MASK | V_MASK | F_MASK | MASK_MASK | Q_MASK | TYPE_MASK | TAG_MASK; datamask_modify = Q_MASK | X_MASK; - nmax = m_cap = 0; + nmax = 0; + m_cap_big = 0; allocated_flag = 0; nprev = 4; @@ -66,7 +67,7 @@ FixACKS2ReaxFFKokkos(LAMMPS *lmp, int narg, char **arg) : buf = new double[2*nprev]; prev_last_rows_rank = 0; - d_mfill_offset = typename AT::t_int_scalar("acks2/kk:mfill_offset"); + d_mfill_offset = typename AT::t_bigint_scalar("acks2/kk:mfill_offset"); } /* ---------------------------------------------------------------------- */ @@ -418,10 +419,10 @@ void FixACKS2ReaxFFKokkos::pre_force(int /*vflag*/) template KOKKOS_INLINE_FUNCTION -void FixACKS2ReaxFFKokkos::num_neigh_item(int ii, int &maxneigh) const +void FixACKS2ReaxFFKokkos::num_neigh_item(int ii, bigint &totneigh) const { const int i = d_ilist[ii]; - maxneigh += d_numneigh[i]; + totneigh += d_numneigh[i]; } /* ---------------------------------------------------------------------- */ @@ -433,39 +434,39 @@ void FixACKS2ReaxFFKokkos::allocate_matrix() // determine the total space for the H matrix - m_cap = 0; + m_cap_big = 0; // limit scope of functor to allow deallocation of views { FixACKS2ReaxFFKokkosNumNeighFunctor neigh_functor(this); - Kokkos::parallel_reduce(nn,neigh_functor,m_cap); + Kokkos::parallel_reduce(nn,neigh_functor,m_cap_big); } // deallocate first to reduce memory overhead - d_firstnbr = typename AT::t_int_1d(); + d_firstnbr = typename AT::t_bigint_1d(); d_numnbrs = typename AT::t_int_1d(); d_jlist = typename AT::t_int_1d(); d_val = typename AT::t_ffloat_1d(); - d_firstnbr_X = typename AT::t_int_1d(); + d_firstnbr_X = typename AT::t_bigint_1d(); d_numnbrs_X = typename AT::t_int_1d(); d_jlist_X = typename AT::t_int_1d(); d_val_X = typename AT::t_ffloat_1d(); // H matrix - d_firstnbr = typename AT::t_int_1d("acks2/kk:firstnbr",nmax); + d_firstnbr = typename AT::t_bigint_1d("acks2/kk:firstnbr",nmax); d_numnbrs = typename AT::t_int_1d("acks2/kk:numnbrs",nmax); - d_jlist = typename AT::t_int_1d("acks2/kk:jlist",m_cap); - d_val = typename AT::t_ffloat_1d("acks2/kk:val",m_cap); + d_jlist = typename AT::t_int_1d("acks2/kk:jlist",m_cap_big); + d_val = typename AT::t_ffloat_1d("acks2/kk:val",m_cap_big); // X matrix - d_firstnbr_X = typename AT::t_int_1d("acks2/kk:firstnbr_X",nmax); + d_firstnbr_X = typename AT::t_bigint_1d("acks2/kk:firstnbr_X",nmax); d_numnbrs_X = typename AT::t_int_1d("acks2/kk:numnbrs_X",nmax); - d_jlist_X = typename AT::t_int_1d("acks2/kk:jlist_X",m_cap); - d_val_X = typename AT::t_ffloat_1d("acks2/kk:val_X",m_cap); + d_jlist_X = typename AT::t_int_1d("acks2/kk:jlist_X",m_cap_big); + d_val_X = typename AT::t_ffloat_1d("acks2/kk:val_X",m_cap_big); } /* ---------------------------------------------------------------------- */ @@ -566,7 +567,7 @@ void FixACKS2ReaxFFKokkos::operator() (TagACKS2Zero, const int &ii) template template KOKKOS_INLINE_FUNCTION -void FixACKS2ReaxFFKokkos::compute_h_item(int ii, int &m_fill, const bool &final) const +void FixACKS2ReaxFFKokkos::compute_h_item(int ii, bigint &m_fill, const bool &final) const { const int i = d_ilist[ii]; int j,jj,jtype; @@ -619,7 +620,7 @@ void FixACKS2ReaxFFKokkos::compute_h_item(int ii, int &m_fill, const m_fill++; } if (final) - d_numnbrs[i] = m_fill - d_firstnbr[i]; + d_numnbrs[i] = int(m_fill - d_firstnbr[i]); } } @@ -698,9 +699,9 @@ void FixACKS2ReaxFFKokkos::compute_h_team( // calculate the global memory offset from where the H matrix values to be // calculated by the current team will be stored in d_val - int team_firstnbr_idx = 0; + bigint team_firstnbr_idx = 0; Kokkos::single(Kokkos::PerTeam(team), - [=](int &val) { + [=](bigint &val) { int totalnbrs = s_firstnbr[lastatom - firstatom - 1] + s_numnbrs[lastatom - firstatom - 1]; val = Kokkos::atomic_fetch_add(&d_mfill_offset(), totalnbrs); @@ -726,7 +727,7 @@ void FixACKS2ReaxFFKokkos::compute_h_team( int jnum = s_numnbrs[idx]; // calculate the write-offset for atom-i's first neighbor - int atomi_firstnbr_idx = team_firstnbr_idx + s_firstnbr[idx]; + bigint atomi_firstnbr_idx = team_firstnbr_idx + s_firstnbr[idx]; Kokkos::single(Kokkos::PerThread(team), [&]() { d_firstnbr[i] = atomi_firstnbr_idx; }); @@ -739,7 +740,7 @@ void FixACKS2ReaxFFKokkos::compute_h_team( // are processed in batches and the batch size is vector_length for (int jj_start = 0; jj_start < jnum; jj_start += vector_length) { - int atomi_nbr_writeIdx = atomi_firstnbr_idx + atomi_nbrs_inH; + bigint atomi_nbr_writeIdx = atomi_firstnbr_idx + atomi_nbrs_inH; // count the # of neighbor atoms with non-zero electrostatic // interaction coefficients with atom-i in the current batch @@ -782,7 +783,8 @@ void FixACKS2ReaxFFKokkos::compute_h_team( valid = false; if (x(j, 2) == ztmp && x(j, 1) < ytmp) valid = false; - if (x(j, 2) == ztmp && x(j, 1) == ytmp && x(j, 0) < xtmp) + if (x(j, 2) == ztmp && x(j, 1) == ytmp && + x(j, 0) < xtmp) valid = false; } } @@ -851,7 +853,7 @@ double FixACKS2ReaxFFKokkos::calculate_H_k(const F_FLOAT &r, const F taper = taper * r + d_tap[0]; denom = r * r * r + shld; - denom = pow(denom,1.0/3.0); + denom = cbrt(denom); return taper * EV_TO_KCAL_PER_MOL / denom; } @@ -861,7 +863,7 @@ double FixACKS2ReaxFFKokkos::calculate_H_k(const F_FLOAT &r, const F template template KOKKOS_INLINE_FUNCTION -void FixACKS2ReaxFFKokkos::compute_x_item(int ii, int &m_fill, const bool &final) const +void FixACKS2ReaxFFKokkos::compute_x_item(int ii, bigint &m_fill, const bool &final) const { // The X_diag array is duplicated for OpenMP, atomic for GPU, and neither for Serial auto v_X_diag = ScatterViewHelper,decltype(dup_X_diag),decltype(ndup_X_diag)>::get(dup_X_diag,ndup_X_diag); @@ -927,7 +929,7 @@ void FixACKS2ReaxFFKokkos::compute_x_item(int ii, int &m_fill, const } if (final) { a_X_diag[i] += tmp; - d_numnbrs_X[i] = m_fill - d_firstnbr_X[i]; + d_numnbrs_X[i] = int(m_fill - d_firstnbr_X[i]); } } } @@ -1005,9 +1007,9 @@ void FixACKS2ReaxFFKokkos::compute_x_team( // calculate the global memory offset from where the H matrix values to be // calculated by the current team will be stored in d_val_X - int team_firstnbr_idx = 0; + bigint team_firstnbr_idx = 0; Kokkos::single(Kokkos::PerTeam(team), - [=](int &val) { + [=](bigint &val) { int totalnbrs = s_firstnbr[lastatom - firstatom - 1] + s_numnbrs[lastatom - firstatom - 1]; val = Kokkos::atomic_fetch_add(&d_mfill_offset(), totalnbrs); @@ -1033,7 +1035,7 @@ void FixACKS2ReaxFFKokkos::compute_x_team( int jnum = s_numnbrs[idx]; // calculate the write-offset for atom-i's first neighbor - int atomi_firstnbr_idx = team_firstnbr_idx + s_firstnbr[idx]; + bigint atomi_firstnbr_idx = team_firstnbr_idx + s_firstnbr[idx]; Kokkos::single(Kokkos::PerThread(team), [&]() { d_firstnbr_X[i] = atomi_firstnbr_idx; }); @@ -1046,7 +1048,7 @@ void FixACKS2ReaxFFKokkos::compute_x_team( // are processed in batches and the batch size is vector_length for (int jj_start = 0; jj_start < jnum; jj_start += vector_length) { - int atomi_nbr_writeIdx = atomi_firstnbr_idx + atomi_nbrs_inH; + bigint atomi_nbr_writeIdx = atomi_firstnbr_idx + atomi_nbrs_inH; // count the # of neighbor atoms with non-zero electrostatic // interaction coefficients with atom-i in the current batch @@ -1464,7 +1466,7 @@ void FixACKS2ReaxFFKokkos::operator() (TagACKS2SparseMatvec3_Half::operator() (TagACKS2SparseMatvec3_Half::operator() (TagACKS2SparseMatvec3_Full, c F_FLOAT sum; F_FLOAT sum2; - Kokkos::parallel_reduce(Kokkos::TeamThreadRange(team, d_firstnbr[i], d_firstnbr[i] + d_numnbrs[i]), [&] (const int &jj, F_FLOAT &sum) { + Kokkos::parallel_reduce(Kokkos::TeamThreadRange(team, d_firstnbr[i], d_firstnbr[i] + d_numnbrs[i]), [&] (const bigint &jj, F_FLOAT &sum) { const int j = d_jlist(jj); sum += d_val(jj) * d_xx[j]; }, sum); team.team_barrier(); - Kokkos::parallel_reduce(Kokkos::TeamThreadRange(team, d_firstnbr_X[i], d_firstnbr_X[i] + d_numnbrs_X[i]), [&] (const int &jj, F_FLOAT &sum2) { + Kokkos::parallel_reduce(Kokkos::TeamThreadRange(team, d_firstnbr_X[i], d_firstnbr_X[i] + d_numnbrs_X[i]), [&] (const bigint &jj, F_FLOAT &sum2) { const int j = d_jlist_X(jj); sum2 += d_val_X(jj) * d_xx[NN + j]; }, sum2); @@ -1865,8 +1867,8 @@ double FixACKS2ReaxFFKokkos::memory_usage() bytes += nmax*4 * sizeof(double); // storage bytes += size*11 * sizeof(double); // storage bytes += n_cap*4 * sizeof(int); // matrix... - bytes += m_cap*2 * sizeof(int); - bytes += m_cap*2 * sizeof(double); + bytes += m_cap_big*2 * sizeof(int); + bytes += m_cap_big*2 * sizeof(double); return bytes; } diff --git a/src/KOKKOS/fix_acks2_reaxff_kokkos.h b/src/KOKKOS/fix_acks2_reaxff_kokkos.h index cb16b4cd24..6adca39d17 100644 --- a/src/KOKKOS/fix_acks2_reaxff_kokkos.h +++ b/src/KOKKOS/fix_acks2_reaxff_kokkos.h @@ -74,7 +74,7 @@ class FixACKS2ReaxFFKokkos : public FixACKS2ReaxFF, public KokkosBase { DAT::tdual_ffloat_1d get_s() {return k_s;} KOKKOS_INLINE_FUNCTION - void num_neigh_item(int, int&) const; + void num_neigh_item(int, bigint&) const; KOKKOS_INLINE_FUNCTION void operator()(TagACKS2Zero, const int&) const; @@ -84,7 +84,7 @@ class FixACKS2ReaxFFKokkos : public FixACKS2ReaxFF, public KokkosBase { template KOKKOS_INLINE_FUNCTION - void compute_h_item(int, int &, const bool &) const; + void compute_h_item(int, bigint &, const bool &) const; template KOKKOS_INLINE_FUNCTION @@ -92,7 +92,7 @@ class FixACKS2ReaxFFKokkos : public FixACKS2ReaxFF, public KokkosBase { template KOKKOS_INLINE_FUNCTION - void compute_x_item(int, int &, const bool &) const; + void compute_x_item(int, bigint &, const bool &) const; template KOKKOS_INLINE_FUNCTION @@ -173,8 +173,9 @@ class FixACKS2ReaxFFKokkos : public FixACKS2ReaxFF, public KokkosBase { int allocated_flag, last_allocate; int need_dup,prev_last_rows_rank; double* buf; + bigint m_cap_big; - typename AT::t_int_scalar d_mfill_offset; + typename AT::t_bigint_scalar d_mfill_offset; typedef Kokkos::DualView tdual_int_1d; Kokkos::DualView k_params; @@ -197,12 +198,12 @@ class FixACKS2ReaxFFKokkos : public FixACKS2ReaxFF, public KokkosBase { DAT::tdual_ffloat_2d k_bcut; typename AT::t_ffloat_2d d_bcut; - typename AT::t_int_1d d_firstnbr; + typename AT::t_bigint_1d d_firstnbr; typename AT::t_int_1d d_numnbrs; typename AT::t_int_1d d_jlist; typename AT::t_ffloat_1d d_val; - typename AT::t_int_1d d_firstnbr_X; + typename AT::t_bigint_1d d_firstnbr_X; typename AT::t_int_1d d_numnbrs_X; typename AT::t_int_1d d_jlist_X; typename AT::t_ffloat_1d d_val_X; @@ -264,21 +265,21 @@ class FixACKS2ReaxFFKokkos : public FixACKS2ReaxFF, public KokkosBase { template struct FixACKS2ReaxFFKokkosNumNeighFunctor { typedef DeviceType device_type; - typedef int value_type; + typedef bigint value_type; FixACKS2ReaxFFKokkos c; FixACKS2ReaxFFKokkosNumNeighFunctor(FixACKS2ReaxFFKokkos* c_ptr):c(*c_ptr) { c.cleanup_copy(); }; KOKKOS_INLINE_FUNCTION - void operator()(const int ii, int &maxneigh) const { - c.num_neigh_item(ii, maxneigh); + void operator()(const int ii, bigint &totneigh) const { + c.num_neigh_item(ii, totneigh); } }; template struct FixACKS2ReaxFFKokkosComputeHFunctor { int atoms_per_team, vector_length; - typedef int value_type; + typedef bigint value_type; typedef Kokkos::ScratchMemorySpace scratch_space; FixACKS2ReaxFFKokkos c; @@ -293,7 +294,7 @@ struct FixACKS2ReaxFFKokkosComputeHFunctor { }; KOKKOS_INLINE_FUNCTION - void operator()(const int ii, int &m_fill, const bool &final) const { + void operator()(const int ii, bigint &m_fill, const bool &final) const { c.template compute_h_item(ii,m_fill,final); } @@ -325,7 +326,7 @@ struct FixACKS2ReaxFFKokkosComputeHFunctor { template struct FixACKS2ReaxFFKokkosComputeXFunctor { int atoms_per_team, vector_length; - typedef int value_type; + typedef bigint value_type; typedef Kokkos::ScratchMemorySpace scratch_space; FixACKS2ReaxFFKokkos c; @@ -340,7 +341,7 @@ struct FixACKS2ReaxFFKokkosComputeXFunctor { }; KOKKOS_INLINE_FUNCTION - void operator()(const int ii, int &m_fill, const bool &final) const { + void operator()(const int ii, bigint &m_fill, const bool &final) const { c.template compute_x_item(ii,m_fill,final); } diff --git a/src/KOKKOS/fix_qeq_reaxff_kokkos.cpp b/src/KOKKOS/fix_qeq_reaxff_kokkos.cpp index deb41944bc..f93f6cb70e 100644 --- a/src/KOKKOS/fix_qeq_reaxff_kokkos.cpp +++ b/src/KOKKOS/fix_qeq_reaxff_kokkos.cpp @@ -62,7 +62,8 @@ FixQEqReaxFFKokkos(LAMMPS *lmp, int narg, char **arg) : datamask_read = X_MASK | V_MASK | F_MASK | Q_MASK | MASK_MASK | TYPE_MASK | TAG_MASK; datamask_modify = X_MASK; - nmax = m_cap = 0; + nmax = 0; + m_cap_big = 0; allocated_flag = 0; nprev = 4; maxexchange = nprev*2; @@ -71,7 +72,7 @@ FixQEqReaxFFKokkos(LAMMPS *lmp, int narg, char **arg) : memory->destroy(t_hist); grow_arrays(atom->nmax); - d_mfill_offset = typename AT::t_int_scalar("qeq/kk:mfill_offset"); + d_mfill_offset = typename AT::t_bigint_scalar("qeq/kk:mfill_offset"); converged = 0; } @@ -301,10 +302,10 @@ void FixQEqReaxFFKokkos::pre_force(int /*vflag*/) template KOKKOS_INLINE_FUNCTION -void FixQEqReaxFFKokkos::num_neigh_item(int ii, int &maxneigh) const +void FixQEqReaxFFKokkos::num_neigh_item(int ii, bigint &totneigh) const { const int i = d_ilist[ii]; - maxneigh += d_numneigh[i]; + totneigh += d_numneigh[i]; } /* ---------------------------------------------------------------------- */ @@ -316,25 +317,25 @@ void FixQEqReaxFFKokkos::allocate_matrix() // determine the total space for the H matrix - m_cap = 0; + m_cap_big = 0; // limit scope of functor to allow deallocation of views { FixQEqReaxFFKokkosNumNeighFunctor neigh_functor(this); - Kokkos::parallel_reduce(nn,neigh_functor,m_cap); + Kokkos::parallel_reduce(nn,neigh_functor,m_cap_big); } // deallocate first to reduce memory overhead - d_firstnbr = typename AT::t_int_1d(); + d_firstnbr = typename AT::t_bigint_1d(); d_numnbrs = typename AT::t_int_1d(); d_jlist = typename AT::t_int_1d(); d_val = typename AT::t_ffloat_1d(); - d_firstnbr = typename AT::t_int_1d("qeq/kk:firstnbr",nmax); + d_firstnbr = typename AT::t_bigint_1d("qeq/kk:firstnbr",nmax); d_numnbrs = typename AT::t_int_1d("qeq/kk:numnbrs",nmax); - d_jlist = typename AT::t_int_1d("qeq/kk:jlist",m_cap); - d_val = typename AT::t_ffloat_1d("qeq/kk:val",m_cap); + d_jlist = typename AT::t_int_1d("qeq/kk:jlist",m_cap_big); + d_val = typename AT::t_ffloat_1d("qeq/kk:val",m_cap_big); } /* ---------------------------------------------------------------------- */ @@ -405,7 +406,7 @@ void FixQEqReaxFFKokkos::operator()(TagQEqZero, const int &ii) const template template KOKKOS_INLINE_FUNCTION -void FixQEqReaxFFKokkos::compute_h_item(int ii, int &m_fill, const bool &final) const +void FixQEqReaxFFKokkos::compute_h_item(int ii, bigint &m_fill, const bool &final) const { const int i = d_ilist[ii]; int j,jj,jtype; @@ -458,7 +459,7 @@ void FixQEqReaxFFKokkos::compute_h_item(int ii, int &m_fill, const b m_fill++; } if (final) - d_numnbrs[i] = m_fill - d_firstnbr[i]; + d_numnbrs[i] = int(m_fill - d_firstnbr[i]); } } @@ -537,9 +538,9 @@ void FixQEqReaxFFKokkos::compute_h_team( // calculate the global memory offset from where the H matrix values to be // calculated by the current team will be stored in d_val - int team_firstnbr_idx = 0; + bigint team_firstnbr_idx = 0; Kokkos::single(Kokkos::PerTeam(team), - [=](int &val) { + [=](bigint &val) { int totalnbrs = s_firstnbr[lastatom - firstatom - 1] + s_numnbrs[lastatom - firstatom - 1]; val = Kokkos::atomic_fetch_add(&d_mfill_offset(), totalnbrs); @@ -565,7 +566,7 @@ void FixQEqReaxFFKokkos::compute_h_team( int jnum = s_numnbrs[idx]; // removed "const" to work around GCC 7 bug // calculate the write-offset for atom-i's first neighbor - int atomi_firstnbr_idx = team_firstnbr_idx + s_firstnbr[idx]; + bigint atomi_firstnbr_idx = team_firstnbr_idx + s_firstnbr[idx]; Kokkos::single(Kokkos::PerThread(team), [&]() { d_firstnbr[i] = atomi_firstnbr_idx; }); @@ -578,7 +579,7 @@ void FixQEqReaxFFKokkos::compute_h_team( // are processed in batches and the batch size is vector_length for (int jj_start = 0; jj_start < jnum; jj_start += vector_length) { - int atomi_nbr_writeIdx = atomi_firstnbr_idx + atomi_nbrs_inH; + bigint atomi_nbr_writeIdx = atomi_firstnbr_idx + atomi_nbrs_inH; // count the # of neighbor atoms with non-zero electrostatic // interaction coefficients with atom-i in the current batch @@ -935,7 +936,7 @@ void FixQEqReaxFFKokkos::operator()(TagQEqSparseMatvec2_Half::operator()(TagQEqSparseMatvec2_Full, const const int i = d_ilist[k]; if (mask[i] & groupbit) { F_FLOAT2 doitmp; - Kokkos::parallel_reduce(Kokkos::ThreadVectorRange(team, d_firstnbr[i], d_firstnbr[i] + d_numnbrs[i]), [&] (const int &jj, F_FLOAT2& doi) { + Kokkos::parallel_reduce(Kokkos::ThreadVectorRange(team, d_firstnbr[i], d_firstnbr[i] + d_numnbrs[i]), [&] (const bigint &jj, F_FLOAT2& doi) { const int j = d_jlist(jj); const auto d_val_jj = d_val(jj); if (!(converged & 1)) @@ -1286,8 +1287,8 @@ double FixQEqReaxFFKokkos::memory_usage() bytes = atom->nmax*nprev*2 * sizeof(F_FLOAT); // s_hist & t_hist bytes += (double)atom->nmax*8 * sizeof(F_FLOAT); // storage bytes += (double)n_cap*2 * sizeof(int); // matrix... - bytes += (double)m_cap * sizeof(int); - bytes += (double)m_cap * sizeof(F_FLOAT); + bytes += (double)m_cap_big * sizeof(int); + bytes += (double)m_cap_big * sizeof(F_FLOAT); return bytes; } diff --git a/src/KOKKOS/fix_qeq_reaxff_kokkos.h b/src/KOKKOS/fix_qeq_reaxff_kokkos.h index 92026b209d..0733a518a2 100644 --- a/src/KOKKOS/fix_qeq_reaxff_kokkos.h +++ b/src/KOKKOS/fix_qeq_reaxff_kokkos.h @@ -70,7 +70,7 @@ class FixQEqReaxFFKokkos : public FixQEqReaxFF, public KokkosBase { void pre_force(int) override; KOKKOS_INLINE_FUNCTION - void num_neigh_item(int, int&) const; + void num_neigh_item(int, bigint&) const; KOKKOS_INLINE_FUNCTION void operator()(TagQEqZero, const int&) const; @@ -80,7 +80,7 @@ class FixQEqReaxFFKokkos : public FixQEqReaxFF, public KokkosBase { template KOKKOS_INLINE_FUNCTION - void compute_h_item(int, int &, const bool &) const; + void compute_h_item(int, bigint &, const bool &) const; template KOKKOS_INLINE_FUNCTION @@ -201,8 +201,9 @@ class FixQEqReaxFFKokkos : public FixQEqReaxFF, public KokkosBase { int allocated_flag, last_allocate; int need_dup; int converged; + bigint m_cap_big; - typename AT::t_int_scalar d_mfill_offset; + typename AT::t_bigint_scalar d_mfill_offset; typedef Kokkos::DualView tdual_int_1d; Kokkos::DualView k_params; @@ -227,7 +228,7 @@ class FixQEqReaxFFKokkos : public FixQEqReaxFF, public KokkosBase { DAT::tdual_ffloat_1d k_tap; typename AT::t_ffloat_1d d_tap; - typename AT::t_int_1d d_firstnbr; + typename AT::t_bigint_1d d_firstnbr; typename AT::t_int_1d d_numnbrs; typename AT::t_int_1d d_jlist; typename AT::t_ffloat_1d d_val; @@ -290,21 +291,21 @@ class FixQEqReaxFFKokkos : public FixQEqReaxFF, public KokkosBase { template struct FixQEqReaxFFKokkosNumNeighFunctor { typedef DeviceType device_type; - typedef int value_type; + typedef bigint value_type; FixQEqReaxFFKokkos c; FixQEqReaxFFKokkosNumNeighFunctor(FixQEqReaxFFKokkos* c_ptr):c(*c_ptr) { c.cleanup_copy(); }; KOKKOS_INLINE_FUNCTION - void operator()(const int ii, int &maxneigh) const { - c.num_neigh_item(ii, maxneigh); + void operator()(const int ii, bigint &totneigh) const { + c.num_neigh_item(ii, totneigh); } }; template struct FixQEqReaxFFKokkosComputeHFunctor { int atoms_per_team, vector_length; - typedef int value_type; + typedef bigint value_type; typedef Kokkos::ScratchMemorySpace scratch_space; FixQEqReaxFFKokkos c; @@ -319,7 +320,7 @@ struct FixQEqReaxFFKokkosComputeHFunctor { }; KOKKOS_INLINE_FUNCTION - void operator()(const int ii, int &m_fill, const bool &final) const { + void operator()(const int ii, bigint &m_fill, const bool &final) const { c.template compute_h_item(ii,m_fill,final); } diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp index 58b9436af6..7dba47f889 100644 --- a/src/KOKKOS/kokkos.cpp +++ b/src/KOKKOS/kokkos.cpp @@ -638,33 +638,32 @@ void KokkosLMP::accelerator(int narg, char **arg) called by Finish ------------------------------------------------------------------------- */ -int KokkosLMP::neigh_count(int m) +bigint KokkosLMP::neigh_count(int m) { - int inum = 0; - int nneigh = 0; - - ArrayTypes::t_int_1d h_ilist; - ArrayTypes::t_int_1d h_numneigh; + bigint nneigh = 0; NeighborKokkos *nk = (NeighborKokkos *) neighbor; if (nk->lists[m]->execution_space == Host) { NeighListKokkos* nlistKK = (NeighListKokkos*) nk->lists[m]; - inum = nlistKK->inum; - h_ilist = Kokkos::create_mirror_view(nlistKK->d_ilist); - h_numneigh = Kokkos::create_mirror_view(nlistKK->d_numneigh); - Kokkos::deep_copy(h_ilist,nlistKK->d_ilist); - Kokkos::deep_copy(h_numneigh,nlistKK->d_numneigh); + int inum = nlistKK->inum; + auto d_ilist = nlistKK->d_ilist; + auto d_numneigh = nlistKK->d_numneigh; + Kokkos::parallel_reduce(Kokkos::RangePolicy(0,inum), LAMMPS_LAMBDA(int ii, bigint &nneigh) { + const int i = d_ilist[ii]; + nneigh += d_numneigh[i]; + },nneigh); + } else if (nk->lists[m]->execution_space == Device) { NeighListKokkos* nlistKK = (NeighListKokkos*) nk->lists[m]; - inum = nlistKK->inum; - h_ilist = Kokkos::create_mirror_view(nlistKK->d_ilist); - h_numneigh = Kokkos::create_mirror_view(nlistKK->d_numneigh); - Kokkos::deep_copy(h_ilist,nlistKK->d_ilist); - Kokkos::deep_copy(h_numneigh,nlistKK->d_numneigh); + int inum = nlistKK->inum; + auto d_ilist = nlistKK->d_ilist; + auto d_numneigh = nlistKK->d_numneigh; + Kokkos::parallel_reduce(Kokkos::RangePolicy(0,inum), LAMMPS_LAMBDA(int ii, bigint &nneigh) { + const int i = d_ilist[ii]; + nneigh += d_numneigh[i]; + },nneigh); } - for (int i = 0; i < inum; i++) nneigh += h_numneigh[h_ilist[i]]; - return nneigh; } diff --git a/src/KOKKOS/kokkos.h b/src/KOKKOS/kokkos.h index 748aff7f83..419de62dec 100644 --- a/src/KOKKOS/kokkos.h +++ b/src/KOKKOS/kokkos.h @@ -64,7 +64,7 @@ class KokkosLMP : protected Pointers { static void initialize(const Kokkos::InitializationSettings&, Error *); static void finalize(); void accelerator(int, char **); - int neigh_count(int); + bigint neigh_count(int); template int need_dup(int qeq_flag = 0) diff --git a/src/KOKKOS/kokkos_type.h b/src/KOKKOS/kokkos_type.h index 7f0eb5c105..e4c1bdda6f 100644 --- a/src/KOKKOS/kokkos_type.h +++ b/src/KOKKOS/kokkos_type.h @@ -641,6 +641,14 @@ typedef tdual_int_scalar::t_dev_const t_int_scalar_const; typedef tdual_int_scalar::t_dev_um t_int_scalar_um; typedef tdual_int_scalar::t_dev_const_um t_int_scalar_const_um; +typedef Kokkos:: + DualView tdual_bigint_scalar; +typedef tdual_bigint_scalar::t_dev t_bigint_scalar; +typedef tdual_bigint_scalar::t_dev_const t_bigint_scalar_const; +typedef tdual_bigint_scalar::t_dev_um t_bigint_scalar_um; +typedef tdual_bigint_scalar::t_dev_const_um t_bigint_scalar_const_um; +typedef tdual_bigint_scalar::t_dev_const_randomread t_bigint_scalar_randomread; + typedef Kokkos:: DualView tdual_tagint_scalar; typedef tdual_tagint_scalar::t_dev t_tagint_scalar; @@ -666,6 +674,14 @@ typedef tdual_int_1d::t_dev_um t_int_1d_um; typedef tdual_int_1d::t_dev_const_um t_int_1d_const_um; typedef tdual_int_1d::t_dev_const_randomread t_int_1d_randomread; +typedef Kokkos:: + DualView tdual_bigint_1d; +typedef tdual_bigint_1d::t_dev t_bigint_1d; +typedef tdual_bigint_1d::t_dev_const t_bigint_1d_const; +typedef tdual_bigint_1d::t_dev_um t_bigint_1d_um; +typedef tdual_bigint_1d::t_dev_const_um t_bigint_1d_const_um; +typedef tdual_bigint_1d::t_dev_const_randomread t_bigint_1d_randomread; + typedef Kokkos:: DualView tdual_int_1d_3; typedef tdual_int_1d_3::t_dev t_int_1d_3; @@ -974,6 +990,12 @@ typedef tdual_int_scalar::t_host_const t_int_scalar_const; typedef tdual_int_scalar::t_host_um t_int_scalar_um; typedef tdual_int_scalar::t_host_const_um t_int_scalar_const_um; +typedef Kokkos::DualView tdual_bigint_scalar; +typedef tdual_bigint_scalar::t_host t_bigint_scalar; +typedef tdual_bigint_scalar::t_host_const t_bigint_scalar_const; +typedef tdual_bigint_scalar::t_host_um t_bigint_scalar_um; +typedef tdual_bigint_scalar::t_host_const_um t_bigint_scalar_const_um; + typedef Kokkos::DualView tdual_tagint_scalar; typedef tdual_tagint_scalar::t_host t_tagint_scalar; typedef tdual_tagint_scalar::t_host_const t_tagint_scalar_const; @@ -994,6 +1016,13 @@ typedef tdual_int_1d::t_host_um t_int_1d_um; typedef tdual_int_1d::t_host_const_um t_int_1d_const_um; typedef tdual_int_1d::t_host_const_randomread t_int_1d_randomread; +typedef Kokkos::DualView tdual_bigint_1d; +typedef tdual_bigint_1d::t_host t_bigint_1d; +typedef tdual_bigint_1d::t_host_const t_bigint_1d_const; +typedef tdual_bigint_1d::t_host_um t_bigint_1d_um; +typedef tdual_bigint_1d::t_host_const_um t_bigint_1d_const_um; +typedef tdual_bigint_1d::t_host_const_randomread t_bigint_1d_randomread; + typedef Kokkos::DualView tdual_int_1d_3; typedef tdual_int_1d_3::t_host t_int_1d_3; typedef tdual_int_1d_3::t_host_const t_int_1d_3_const; From 09c121ebbc4c46602580f1cb410ebf44aa56a228 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Wed, 26 Jun 2024 14:55:36 -0600 Subject: [PATCH 023/314] Prevent overflow in neighbor output --- src/finish.cpp | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/finish.cpp b/src/finish.cpp index 554f250fe1..c774f51e58 100644 --- a/src/finish.cpp +++ b/src/finish.cpp @@ -62,7 +62,8 @@ Finish::Finish(LAMMPS *lmp) : Pointers(lmp) {} void Finish::end(int flag) { - int i,nneigh,nneighfull; + int i; + bigint nneigh,nneighfull; int histo[10]; int minflag,prdflag,tadflag,hyperflag; int timeflag,fftflag,histoflag,neighflag; From d630fc67abb8a1402924b20d61e1b15d1b7a30e4 Mon Sep 17 00:00:00 2001 From: Nick Hagerty Date: Tue, 2 Jul 2024 15:10:44 -0400 Subject: [PATCH 024/314] Updated remap kokkos to remove unused recv_proc and recv_bufloc buffers --- src/KOKKOS/remap_kokkos.cpp | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) diff --git a/src/KOKKOS/remap_kokkos.cpp b/src/KOKKOS/remap_kokkos.cpp index 7ebe35dddb..50d61cc1a3 100644 --- a/src/KOKKOS/remap_kokkos.cpp +++ b/src/KOKKOS/remap_kokkos.cpp @@ -614,7 +614,8 @@ struct remap_plan_3d_kokkos* RemapKokkos::remap_3d_creat malloc(nsend*sizeof(struct pack_plan_3d)); if (plan->send_offset == nullptr || plan->send_size == nullptr || - plan->send_proc == nullptr || plan->packplan == nullptr) return nullptr; + plan->sendcnts == nullptr || plan->sdispls == nullptr || + plan->packplan == nullptr) return nullptr; // recv space @@ -651,8 +652,8 @@ struct remap_plan_3d_kokkos* RemapKokkos::remap_3d_creat malloc(nrecv*sizeof(struct pack_plan_3d)); if (plan->recv_offset == nullptr || plan->recv_size == nullptr || - plan->recv_proc == nullptr || plan->recv_bufloc == nullptr || - plan->request == nullptr || plan->unpackplan == nullptr) return nullptr; + plan->rcvcnts == nullptr || plan->rdispls == nullptr || + plan->unpackplan == nullptr) return nullptr; } // store send info, with self as last entry @@ -708,8 +709,6 @@ struct remap_plan_3d_kokkos* RemapKokkos::remap_3d_creat plan->selfnrecvloc = nrecv; } if (remap_3d_collide(&out,&inarray[iproc],&overlap)) { - //plan->recv_proc[nrecv] = iproc; - plan->recv_bufloc[nrecv] = ibuf; if (permute == 0) { plan->recv_offset[nrecv] = nqty * From 9513c0edac92f67f5ed18d4842f97822e40e502b Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 2 Jul 2024 13:28:46 -0600 Subject: [PATCH 025/314] small cleanup --- src/KOKKOS/remap_kokkos.cpp | 26 +++++++++++++------------- 1 file changed, 13 insertions(+), 13 deletions(-) diff --git a/src/KOKKOS/remap_kokkos.cpp b/src/KOKKOS/remap_kokkos.cpp index 50d61cc1a3..573f4c2508 100644 --- a/src/KOKKOS/remap_kokkos.cpp +++ b/src/KOKKOS/remap_kokkos.cpp @@ -283,7 +283,7 @@ struct remap_plan_3d_kokkos* RemapKokkos::remap_3d_creat struct remap_plan_3d_kokkos *plan; struct extent_3d *inarray, *outarray; struct extent_3d in,out,overlap; - int i,j,iproc,nsend,nrecv,ibuf,size,me,nprocs,isend,irecv; + int i,iproc,nsend,nrecv,ibuf,size,me,nprocs; // query MPI info @@ -552,7 +552,7 @@ struct remap_plan_3d_kokkos* RemapKokkos::remap_3d_creat } // perform an AllReduce to get the counts from all other processors and build sendcnts list - + MPI_Allreduce(local_cnts, global_cnts, 2*nprocs, MPI_INT, MPI_SUM, comm); // now remove procs that are 0 in send or recv to create minimized sendcnts/recvcnts for AlltoAllv @@ -569,11 +569,11 @@ struct remap_plan_3d_kokkos* RemapKokkos::remap_3d_creat } // resize commringlist to final size - + commringlist = (int *) realloc(commringlist, commringlen*sizeof(int)); - + // set the plan->commringlist - + plan->commringlen = commringlen; plan->commringlist = commringlist; @@ -655,9 +655,9 @@ struct remap_plan_3d_kokkos* RemapKokkos::remap_3d_creat plan->rcvcnts == nullptr || plan->rdispls == nullptr || plan->unpackplan == nullptr) return nullptr; } - + // store send info, with self as last entry - + nsend = 0; ibuf = 0; int total_send_size = 0; @@ -697,19 +697,19 @@ struct remap_plan_3d_kokkos* RemapKokkos::remap_3d_creat plan->d_sendbuf = typename FFT_AT::t_FFT_SCALAR_1d("remap3d:sendbuf",total_send_size); if (!plan->d_sendbuf.data()) return nullptr; } - + // store recv info, with self as last entry - + ibuf = 0; nrecv = 0; - + for (i = 0; i < plan->commringlen; i++) { iproc = plan->commringlist[i]; if (iproc == me) { plan->selfnrecvloc = nrecv; } if (remap_3d_collide(&out,&inarray[iproc],&overlap)) { - + if (permute == 0) { plan->recv_offset[nrecv] = nqty * ((overlap.klo-out.klo)*out.jsize*out.isize + @@ -743,7 +743,7 @@ struct remap_plan_3d_kokkos* RemapKokkos::remap_3d_creat plan->unpackplan[nrecv].nstride_plane = nqty*out.isize*out.ksize; plan->unpackplan[nrecv].nqty = nqty; } - + plan->recv_size[i] = nqty*overlap.isize*overlap.jsize*overlap.ksize; plan->rcvcnts[i] = plan->recv_size[i]; plan->rdispls[i] = ibuf; @@ -845,7 +845,7 @@ void RemapKokkos::remap_3d_destroy_plan_kokkos(struct remap_plan_3d_ free(plan->unpackplan); } } else { - + // free arrays used in pt2pt communication if (plan->nsend || plan->self) { From 8751d073754d55cd35af9422d6b9d0266b942063 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sat, 27 Jul 2024 23:38:03 -0400 Subject: [PATCH 026/314] fix bug in dihedral_charmmfsw_kokkos and update tests --- src/KOKKOS/dihedral_charmmfsw_kokkos.cpp | 10 +++++++--- ...fsw.yaml => dihedral-charmmfsw-coul_charmmfsh.yaml} | 1 - ...w-kokkos.yaml => dihedral-charmmfsw-coul_long.yaml} | 0 3 files changed, 7 insertions(+), 4 deletions(-) rename unittest/force-styles/tests/{dihedral-charmmfsw.yaml => dihedral-charmmfsw-coul_charmmfsh.yaml} (99%) rename unittest/force-styles/tests/{dihedral-charmmfsw-kokkos.yaml => dihedral-charmmfsw-coul_long.yaml} (100%) diff --git a/src/KOKKOS/dihedral_charmmfsw_kokkos.cpp b/src/KOKKOS/dihedral_charmmfsw_kokkos.cpp index 3414a02ec4..29eaeff7b4 100644 --- a/src/KOKKOS/dihedral_charmmfsw_kokkos.cpp +++ b/src/KOKKOS/dihedral_charmmfsw_kokkos.cpp @@ -384,12 +384,16 @@ void DihedralCharmmfswKokkos::operator()(TagDihedralCharmmfswCompute const F_FLOAT r6inv = r2inv*r2inv*r2inv; F_FLOAT forcecoul; - if (implicit) forcecoul = qqrd2e * q[i1]*q[i4]*r2inv; - else forcecoul = qqrd2e * q[i1]*q[i4]*sqrt(r2inv); + const F_FLOAT r = sqrt(rsq); + if (implicit) + forcecoul = qqrd2e * q[i1]*q[i4]*r2inv; + else if (dihedflag) + forcecoul = qqrd2e * q[i1]*q[i4]*sqrt(r2inv); + else + forcecoul = qqrd2e * q[i1]*q[i4]*(sqrt(r2inv) - r*cut_coulinv14*cut_coulinv14); const F_FLOAT forcelj = r6inv * (d_lj14_1(itype,jtype)*r6inv - d_lj14_2(itype,jtype)); const F_FLOAT fpair = d_weight[type] * (forcelj+forcecoul)*r2inv; - const F_FLOAT r = sqrt(rsq); F_FLOAT ecoul = 0.0; F_FLOAT evdwl = 0.0; F_FLOAT evdwl14_12, evdwl14_6; diff --git a/unittest/force-styles/tests/dihedral-charmmfsw.yaml b/unittest/force-styles/tests/dihedral-charmmfsw-coul_charmmfsh.yaml similarity index 99% rename from unittest/force-styles/tests/dihedral-charmmfsw.yaml rename to unittest/force-styles/tests/dihedral-charmmfsw-coul_charmmfsh.yaml index 577ddbd1a2..362dc2bb93 100644 --- a/unittest/force-styles/tests/dihedral-charmmfsw.yaml +++ b/unittest/force-styles/tests/dihedral-charmmfsw-coul_charmmfsh.yaml @@ -2,7 +2,6 @@ lammps_version: 17 Feb 2022 date_generated: Fri Mar 18 22:18:02 2022 epsilon: 5.0e-12 -skip_tests: kokkos_omp prerequisites: ! | atom full dihedral charmmfsw diff --git a/unittest/force-styles/tests/dihedral-charmmfsw-kokkos.yaml b/unittest/force-styles/tests/dihedral-charmmfsw-coul_long.yaml similarity index 100% rename from unittest/force-styles/tests/dihedral-charmmfsw-kokkos.yaml rename to unittest/force-styles/tests/dihedral-charmmfsw-coul_long.yaml From f62d1b5d55692be8df076fa78453fce7576d7590 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Thu, 1 Aug 2024 18:55:16 -0400 Subject: [PATCH 027/314] complete rewrite of kokkos version MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit - array of structs set[i] from base class, converted to view- Host, converted to execution_space - atom->nlocal converted to atomKK->nlocal- domain converted to domainKK- class now templated for DeviceType- SCALE not implemented in kokkos version ... actually by the time i was done it was a complete rewrite of the kokkos version --- src/KOKKOS/fix_deform_kokkos.cpp | 446 +++++++++++++++++-------------- src/KOKKOS/fix_deform_kokkos.h | 29 +- 2 files changed, 271 insertions(+), 204 deletions(-) diff --git a/src/KOKKOS/fix_deform_kokkos.cpp b/src/KOKKOS/fix_deform_kokkos.cpp index 90c4380da9..eb080eefe5 100644 --- a/src/KOKKOS/fix_deform_kokkos.cpp +++ b/src/KOKKOS/fix_deform_kokkos.cpp @@ -13,7 +13,7 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Contributing author: Pieter in 't Veld (SNL) + Contributing author: Mitch Murphy (alphataubio@gmail.com) ------------------------------------------------------------------------- */ #include "fix_deform_kokkos.h" @@ -26,6 +26,7 @@ #include "irregular.h" #include "kspace.h" #include "math_const.h" +#include "memory_kokkos.h" #include "modify.h" #include "update.h" #include "variable.h" @@ -36,18 +37,38 @@ using namespace LAMMPS_NS; using namespace FixConst; using namespace MathConst; -enum{NONE=0,FINAL,DELTA,SCALE,VEL,ERATE,TRATE,VOLUME,WIGGLE,VARIABLE}; -enum{ONE_FROM_ONE,ONE_FROM_TWO,TWO_FROM_ONE}; - /* ---------------------------------------------------------------------- */ -FixDeformKokkos::FixDeformKokkos(LAMMPS *lmp, int narg, char **arg) : FixDeform(lmp, narg, arg) +template +FixDeformKokkos::FixDeformKokkos(LAMMPS *lmp, int narg, char **arg) : FixDeform(lmp, narg, arg) { kokkosable = 1; + atomKK = (AtomKokkos *) atom; domainKK = (DomainKokkos *) domain; + execution_space = ExecutionSpaceFromDevice::space; datamask_read = EMPTY_MASK; datamask_modify = EMPTY_MASK; + + memoryKK->create_kokkos(k_set,6,"fix_deform:set"); + d_set = k_set.template view(); +} + +template +FixDeformKokkos::~FixDeformKokkos() +{ + if (copymode) return; + memoryKK->destroy_kokkos(k_set,set); +} + + +template +void FixDeformKokkos::init() +{ + FixDeform::init(); + memcpy((void *)k_set.h_view.data(), (void *)set, sizeof(Set)*6); + k_set.template modify(); + k_set.template sync(); } /* ---------------------------------------------------------------------- @@ -60,131 +81,105 @@ FixDeformKokkos::FixDeformKokkos(LAMMPS *lmp, int narg, char **arg) : FixDeform( image flags to new values, making eqs in doc of Domain:image_flip incorrect ------------------------------------------------------------------------- */ -void FixDeformKokkos::pre_exchange() +template +void FixDeformKokkos::pre_exchange() { if (flip == 0) return; - domain->yz = set[3].tilt_target = set[3].tilt_flip; - domain->xz = set[4].tilt_target = set[4].tilt_flip; - domain->xy = set[5].tilt_target = set[5].tilt_flip; - domain->set_global_box(); - domain->set_local_box(); + domainKK->yz = d_set[3].tilt_target = d_set[3].tilt_flip; + domainKK->xz = d_set[4].tilt_target = d_set[4].tilt_flip; + domainKK->xy = d_set[5].tilt_target = d_set[5].tilt_flip; + domainKK->set_global_box(); + domainKK->set_local_box(); - domainKK->image_flip(flipxy,flipxz,flipyz); + domainKK->image_flip(flipxy, flipxz, flipyz); + // FIXME: just replace with domainKK->remap_all(), is this correct ? + //double **x = atom->x; + //imageint *image = atom->image; + //int nlocal = atom->nlocal; + //for (int i = 0; i < nlocal; i++) domain->remap(x[i],image[i]); + //domain->x2lamda(atom->nlocal); + //irregular->migrate_atoms(); + //domain->lamda2x(atom->nlocal); domainKK->remap_all(); - domainKK->x2lamda(atom->nlocal); - atomKK->sync(Host,ALL_MASK); - irregular->migrate_atoms(); - atomKK->modified(Host,ALL_MASK); - domainKK->lamda2x(atom->nlocal); - flip = 0; } /* ---------------------------------------------------------------------- */ -void FixDeformKokkos::end_of_step() +template +void FixDeformKokkos::end_of_step() { - int i; - - double delta = update->ntimestep - update->beginstep; - if (delta != 0.0) delta /= update->endstep - update->beginstep; - // wrap variable evaluations with clear/add if (varflag) modify->clearstep_compute(); - // set new box size + // set new box size for strain-based dims + + apply_strain(); + + // set new box size for VOLUME dims that are linked to other dims + // NOTE: still need to set h_rate for these dims + + apply_volume(); + + if (varflag) modify->addstep_compute(update->ntimestep + nevery); + + update_domain(); + + // redo KSpace coeffs since box has changed + + if (kspace_flag) force->kspace->setup(); +} + +/* ---------------------------------------------------------------------- + apply strain controls +------------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +void FixDeformKokkos::apply_strain() +{ // for NONE, target is current box size // for TRATE, set target directly based on current time, also set h_rate // for WIGGLE, set target directly based on current time, also set h_rate // for VARIABLE, set target directly via variable eval, also set h_rate // for others except VOLUME, target is linear value between start and stop - for (i = 0; i < 3; i++) { - if (set[i].style == NONE) { - set[i].lo_target = domain->boxlo[i]; - set[i].hi_target = domain->boxhi[i]; - } else if (set[i].style == TRATE) { + double delta = update->ntimestep - update->beginstep; + if (delta != 0.0) delta /= update->endstep - update->beginstep; + + for (int i = 0; i < 3; i++) { + if (d_set[i].style == NONE) { + d_set[i].lo_target = domainKK->boxlo[i]; + d_set[i].hi_target = domainKK->boxhi[i]; + } else if (d_set[i].style == TRATE) { double delt = (update->ntimestep - update->beginstep) * update->dt; - set[i].lo_target = 0.5*(set[i].lo_start+set[i].hi_start) - - 0.5*((set[i].hi_start-set[i].lo_start) * exp(set[i].rate*delt)); - set[i].hi_target = 0.5*(set[i].lo_start+set[i].hi_start) + - 0.5*((set[i].hi_start-set[i].lo_start) * exp(set[i].rate*delt)); - h_rate[i] = set[i].rate * domain->h[i]; - h_ratelo[i] = -0.5*h_rate[i]; - } else if (set[i].style == WIGGLE) { + double shift = 0.5 * ((d_set[i].hi_start - d_set[i].lo_start) * exp(d_set[i].rate * delt)); + d_set[i].lo_target = 0.5 * (d_set[i].lo_start + d_set[i].hi_start) - shift; + d_set[i].hi_target = 0.5 * (d_set[i].lo_start + d_set[i].hi_start) + shift; + h_rate[i] = d_set[i].rate * domainKK->h[i]; + h_ratelo[i] = -0.5 * h_rate[i]; + } else if (d_set[i].style == WIGGLE) { double delt = (update->ntimestep - update->beginstep) * update->dt; - set[i].lo_target = set[i].lo_start - - 0.5*set[i].amplitude * sin(MY_2PI*delt/set[i].tperiod); - set[i].hi_target = set[i].hi_start + - 0.5*set[i].amplitude * sin(MY_2PI*delt/set[i].tperiod); - h_rate[i] = MY_2PI/set[i].tperiod * set[i].amplitude * - cos(MY_2PI*delt/set[i].tperiod); - h_ratelo[i] = -0.5*h_rate[i]; - } else if (set[i].style == VARIABLE) { - double del = input->variable->compute_equal(set[i].hvar); - set[i].lo_target = set[i].lo_start - 0.5*del; - set[i].hi_target = set[i].hi_start + 0.5*del; - h_rate[i] = input->variable->compute_equal(set[i].hratevar); - h_ratelo[i] = -0.5*h_rate[i]; - } else if (set[i].style != VOLUME) { - set[i].lo_target = set[i].lo_start + - delta*(set[i].lo_stop - set[i].lo_start); - set[i].hi_target = set[i].hi_start + - delta*(set[i].hi_stop - set[i].hi_start); - } - } - - // set new box size for VOLUME dims that are linked to other dims - // NOTE: still need to set h_rate for these dims - - for (i = 0; i < 3; i++) { - if (set[i].style != VOLUME) continue; - - if (set[i].substyle == ONE_FROM_ONE) { - set[i].lo_target = 0.5*(set[i].lo_start+set[i].hi_start) - - 0.5*(set[i].vol_start / - (set[set[i].dynamic1].hi_target - - set[set[i].dynamic1].lo_target) / - (set[set[i].fixed].hi_start-set[set[i].fixed].lo_start)); - set[i].hi_target = 0.5*(set[i].lo_start+set[i].hi_start) + - 0.5*(set[i].vol_start / - (set[set[i].dynamic1].hi_target - - set[set[i].dynamic1].lo_target) / - (set[set[i].fixed].hi_start-set[set[i].fixed].lo_start)); - - } else if (set[i].substyle == ONE_FROM_TWO) { - set[i].lo_target = 0.5*(set[i].lo_start+set[i].hi_start) - - 0.5*(set[i].vol_start / - (set[set[i].dynamic1].hi_target - - set[set[i].dynamic1].lo_target) / - (set[set[i].dynamic2].hi_target - - set[set[i].dynamic2].lo_target)); - set[i].hi_target = 0.5*(set[i].lo_start+set[i].hi_start) + - 0.5*(set[i].vol_start / - (set[set[i].dynamic1].hi_target - - set[set[i].dynamic1].lo_target) / - (set[set[i].dynamic2].hi_target - - set[set[i].dynamic2].lo_target)); - - } else if (set[i].substyle == TWO_FROM_ONE) { - set[i].lo_target = 0.5*(set[i].lo_start+set[i].hi_start) - - 0.5*sqrt(set[i].vol_start / - (set[set[i].dynamic1].hi_target - - set[set[i].dynamic1].lo_target) / - (set[set[i].fixed].hi_start - - set[set[i].fixed].lo_start) * - (set[i].hi_start - set[i].lo_start)); - set[i].hi_target = 0.5*(set[i].lo_start+set[i].hi_start) + - 0.5*sqrt(set[i].vol_start / - (set[set[i].dynamic1].hi_target - - set[set[i].dynamic1].lo_target) / - (set[set[i].fixed].hi_start - - set[set[i].fixed].lo_start) * - (set[i].hi_start - set[i].lo_start)); + double shift = 0.5 * d_set[i].amplitude * sin(MY_2PI * delt / d_set[i].tperiod); + d_set[i].lo_target = d_set[i].lo_start - shift; + d_set[i].hi_target = d_set[i].hi_start + shift; + h_rate[i] = MY_2PI / d_set[i].tperiod * d_set[i].amplitude * + cos(MY_2PI * delt / d_set[i].tperiod); + h_ratelo[i] = -0.5 * h_rate[i]; + } else if (d_set[i].style == VARIABLE) { + double del = input->variable->compute_equal(d_set[i].hvar); + d_set[i].lo_target = d_set[i].lo_start - 0.5 * del; + d_set[i].hi_target = d_set[i].hi_start + 0.5 * del; + h_rate[i] = input->variable->compute_equal(d_set[i].hratevar); + h_ratelo[i] = -0.5 * h_rate[i]; + } else if (d_set[i].style == FINAL || d_set[i].style == DELTA || d_set[i].style == SCALE || + d_set[i].style == VEL || d_set[i].style == ERATE) { + d_set[i].lo_target = d_set[i].lo_start + delta * (d_set[i].lo_stop - d_set[i].lo_start); + d_set[i].hi_target = d_set[i].hi_start + delta * (d_set[i].hi_stop - d_set[i].hi_start); } } @@ -196,55 +191,101 @@ void FixDeformKokkos::end_of_step() // for other styles, target is linear value between start and stop values if (triclinic) { - double *h = domain->h; - - for (i = 3; i < 6; i++) { - if (set[i].style == NONE) { - if (i == 5) set[i].tilt_target = domain->xy; - else if (i == 4) set[i].tilt_target = domain->xz; - else if (i == 3) set[i].tilt_target = domain->yz; - } else if (set[i].style == TRATE) { + for (int i = 3; i < 6; i++) { + if (d_set[i].style == NONE) { + if (i == 5) d_set[i].tilt_target = domainKK->xy; + else if (i == 4) d_set[i].tilt_target = domainKK->xz; + else if (i == 3) d_set[i].tilt_target = domainKK->yz; + } else if (d_set[i].style == TRATE) { double delt = (update->ntimestep - update->beginstep) * update->dt; - set[i].tilt_target = set[i].tilt_start * exp(set[i].rate*delt); - h_rate[i] = set[i].rate * domain->h[i]; - } else if (set[i].style == WIGGLE) { + d_set[i].tilt_target = d_set[i].tilt_start * exp(d_set[i].rate * delt); + h_rate[i] = d_set[i].rate * domainKK->h[i]; + } else if (d_set[i].style == WIGGLE) { double delt = (update->ntimestep - update->beginstep) * update->dt; - set[i].tilt_target = set[i].tilt_start + - set[i].amplitude * sin(MY_2PI*delt/set[i].tperiod); - h_rate[i] = MY_2PI/set[i].tperiod * set[i].amplitude * - cos(MY_2PI*delt/set[i].tperiod); - } else if (set[i].style == VARIABLE) { - double delta_tilt = input->variable->compute_equal(set[i].hvar); - set[i].tilt_target = set[i].tilt_start + delta_tilt; - h_rate[i] = input->variable->compute_equal(set[i].hratevar); + d_set[i].tilt_target = d_set[i].tilt_start + + d_set[i].amplitude * sin(MY_2PI * delt / d_set[i].tperiod); + h_rate[i] = MY_2PI / d_set[i].tperiod * d_set[i].amplitude * + cos(MY_2PI * delt / d_set[i].tperiod); + } else if (d_set[i].style == VARIABLE) { + double delta_tilt = input->variable->compute_equal(d_set[i].hvar); + d_set[i].tilt_target = d_set[i].tilt_start + delta_tilt; + h_rate[i] = input->variable->compute_equal(d_set[i].hratevar); } else { - set[i].tilt_target = set[i].tilt_start + - delta*(set[i].tilt_stop - set[i].tilt_start); + d_set[i].tilt_target = d_set[i].tilt_start + delta * (d_set[i].tilt_stop - d_set[i].tilt_start); } + } + } +} - // tilt_target can be large positive or large negative value - // add/subtract box lengths until tilt_target is closest to current value +/* ---------------------------------------------------------------------- + apply volume controls +------------------------------------------------------------------------- */ +template +KOKKOS_INLINE_FUNCTION +void FixDeformKokkos::apply_volume() +{ + for (int i = 0; i < 3; i++) { + if (d_set[i].style != VOLUME) continue; + + int dynamic1 = d_set[i].dynamic1; + int dynamic2 = d_set[i].dynamic2; + int fixed = d_set[i].fixed; + double v0 = d_set[i].vol_start; + double shift = 0.0; + + if (d_set[i].substyle == ONE_FROM_ONE) { + shift = 0.5 * (v0 / (d_set[dynamic1].hi_target - d_set[dynamic1].lo_target) / + (d_set[fixed].hi_start - d_set[fixed].lo_start)); + } else if (d_set[i].substyle == ONE_FROM_TWO) { + shift = 0.5 * (v0 / (d_set[dynamic1].hi_target - d_set[dynamic1].lo_target) / + (d_set[dynamic2].hi_target - d_set[dynamic2].lo_target)); + } else if (d_set[i].substyle == TWO_FROM_ONE) { + shift = 0.5 * sqrt(v0 * (d_set[i].hi_start - d_set[i].lo_start) / + (d_set[dynamic1].hi_target - d_set[dynamic1].lo_target) / + (d_set[fixed].hi_start - d_set[fixed].lo_start)); + } + + h_rate[i] = (2.0 * shift / (domainKK->boxhi[i] - domainKK->boxlo[i]) - 1.0) / update->dt; + h_ratelo[i] = -0.5 * h_rate[i]; + + d_set[i].lo_target = 0.5 * (d_set[i].lo_start + d_set[i].hi_start) - shift; + d_set[i].hi_target = 0.5 * (d_set[i].lo_start + d_set[i].hi_start) + shift; + } +} + +/* ---------------------------------------------------------------------- + Update box domain +------------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +void FixDeformKokkos::update_domain() +{ + // tilt_target can be large positive or large negative value + // add/subtract box lengths until tilt_target is closest to current value + + if (triclinic) { + double *h = domainKK->h; + for (int i = 3; i < 6; i++) { int idenom = 0; if (i == 5) idenom = 0; else if (i == 4) idenom = 0; else if (i == 3) idenom = 1; - double denom = set[idenom].hi_target - set[idenom].lo_target; + double denom = d_set[idenom].hi_target - d_set[idenom].lo_target; - double current = h[i]/h[idenom]; + double current = h[i] / h[idenom]; - while (set[i].tilt_target/denom - current > 0.0) - set[i].tilt_target -= denom; - while (set[i].tilt_target/denom - current < 0.0) - set[i].tilt_target += denom; - if (fabs(set[i].tilt_target/denom - 1.0 - current) < - fabs(set[i].tilt_target/denom - current)) - set[i].tilt_target -= denom; + while (d_set[i].tilt_target / denom - current > 0.0) + d_set[i].tilt_target -= denom; + while (d_set[i].tilt_target / denom - current < 0.0) + d_set[i].tilt_target += denom; + if (fabs(d_set[i].tilt_target / denom - 1.0 - current) < + fabs(d_set[i].tilt_target / denom - current)) + d_set[i].tilt_target -= denom; } } - if (varflag) modify->addstep_compute(update->ntimestep + nevery); - // if any tilt ratios exceed 0.5, set flip = 1 and compute new tilt values // do not flip in x or y if non-periodic (can tilt but not flip) // this is b/c the box length would be changed (dramatically) by flip @@ -255,48 +296,48 @@ void FixDeformKokkos::end_of_step() // flip is performed on next timestep, before reneighboring in pre-exchange() if (triclinic && flipflag) { - double xprd = set[0].hi_target - set[0].lo_target; - double yprd = set[1].hi_target - set[1].lo_target; + double xprd = d_set[0].hi_target - d_set[0].lo_target; + double yprd = d_set[1].hi_target - d_set[1].lo_target; double xprdinv = 1.0 / xprd; double yprdinv = 1.0 / yprd; - if (set[3].tilt_target*yprdinv < -0.5 || - set[3].tilt_target*yprdinv > 0.5 || - set[4].tilt_target*xprdinv < -0.5 || - set[4].tilt_target*xprdinv > 0.5 || - set[5].tilt_target*xprdinv < -0.5 || - set[5].tilt_target*xprdinv > 0.5) { - set[3].tilt_flip = set[3].tilt_target; - set[4].tilt_flip = set[4].tilt_target; - set[5].tilt_flip = set[5].tilt_target; + if (d_set[3].tilt_target * yprdinv < -0.5 || + d_set[3].tilt_target * yprdinv > 0.5 || + d_set[4].tilt_target * xprdinv < -0.5 || + d_set[4].tilt_target * xprdinv > 0.5 || + d_set[5].tilt_target * xprdinv < -0.5 || + d_set[5].tilt_target * xprdinv > 0.5) { + d_set[3].tilt_flip = d_set[3].tilt_target; + d_set[4].tilt_flip = d_set[4].tilt_target; + d_set[5].tilt_flip = d_set[5].tilt_target; flipxy = flipxz = flipyz = 0; - if (domain->yperiodic) { - if (set[3].tilt_flip*yprdinv < -0.5) { - set[3].tilt_flip += yprd; - set[4].tilt_flip += set[5].tilt_flip; + if (domainKK->yperiodic) { + if (d_set[3].tilt_flip * yprdinv < -0.5) { + d_set[3].tilt_flip += yprd; + d_set[4].tilt_flip += d_set[5].tilt_flip; flipyz = 1; - } else if (set[3].tilt_flip*yprdinv > 0.5) { - set[3].tilt_flip -= yprd; - set[4].tilt_flip -= set[5].tilt_flip; + } else if (d_set[3].tilt_flip * yprdinv > 0.5) { + d_set[3].tilt_flip -= yprd; + d_set[4].tilt_flip -= d_set[5].tilt_flip; flipyz = -1; } } - if (domain->xperiodic) { - if (set[4].tilt_flip*xprdinv < -0.5) { - set[4].tilt_flip += xprd; + if (domainKK->xperiodic) { + if (d_set[4].tilt_flip * xprdinv < -0.5) { + d_set[4].tilt_flip += xprd; flipxz = 1; } - if (set[4].tilt_flip*xprdinv > 0.5) { - set[4].tilt_flip -= xprd; + if (d_set[4].tilt_flip * xprdinv > 0.5) { + d_set[4].tilt_flip -= xprd; flipxz = -1; } - if (set[5].tilt_flip*xprdinv < -0.5) { - set[5].tilt_flip += xprd; + if (d_set[5].tilt_flip * xprdinv < -0.5) { + d_set[5].tilt_flip += xprd; flipxy = 1; } - if (set[5].tilt_flip*xprdinv > 0.5) { - set[5].tilt_flip -= xprd; + if (d_set[5].tilt_flip * xprdinv > 0.5) { + d_set[5].tilt_flip -= xprd; flipxy = -1; } } @@ -310,60 +351,65 @@ void FixDeformKokkos::end_of_step() // convert atoms and rigid bodies to lamda coords if (remapflag == Domain::X_REMAP) { - int nlocal = atom->nlocal; + atomKK->sync(execution_space, X_MASK | MASK_MASK ); + d_x = atomKK->k_x.template view(); + d_mask = atomKK->k_mask.template view(); + int nlocal = atomKK->nlocal; - domainKK->x2lamda(nlocal); + for (int i = 0; i < nlocal; i++) + if (d_mask(i) & groupbit) + domainKK->x2lamda(&d_x(i,0), &d_x(i,0)); - if (rfix.size() > 0) { - atomKK->sync(Host,ALL_MASK); - for (auto &ifix : rfix) - ifix->deform(0); - atomKK->modified(Host,ALL_MASK); - } + for (auto &ifix : rfix) + ifix->deform(0); } // reset global and local box to new size/shape // only if deform fix is controlling the dimension - if (set[0].style) { - domain->boxlo[0] = set[0].lo_target; - domain->boxhi[0] = set[0].hi_target; + if (dimflag[0]) { + domainKK->boxlo[0] = d_set[0].lo_target; + domainKK->boxhi[0] = d_set[0].hi_target; } - if (set[1].style) { - domain->boxlo[1] = set[1].lo_target; - domain->boxhi[1] = set[1].hi_target; + if (dimflag[1]) { + domainKK->boxlo[1] = d_set[1].lo_target; + domainKK->boxhi[1] = d_set[1].hi_target; } - if (set[2].style) { - domain->boxlo[2] = set[2].lo_target; - domain->boxhi[2] = set[2].hi_target; + if (dimflag[2]) { + domainKK->boxlo[2] = d_set[2].lo_target; + domainKK->boxhi[2] = d_set[2].hi_target; } if (triclinic) { - if (set[3].style) domain->yz = set[3].tilt_target; - if (set[4].style) domain->xz = set[4].tilt_target; - if (set[5].style) domain->xy = set[5].tilt_target; + if (dimflag[3]) domainKK->yz = d_set[3].tilt_target; + if (dimflag[4]) domainKK->xz = d_set[4].tilt_target; + if (dimflag[5]) domainKK->xy = d_set[5].tilt_target; } - domain->set_global_box(); - domain->set_local_box(); + domainKK->set_global_box(); + domainKK->set_local_box(); // convert atoms and rigid bodies back to box coords if (remapflag == Domain::X_REMAP) { - int nlocal = atom->nlocal; + atomKK->sync(execution_space, X_MASK | MASK_MASK ); + d_x = atomKK->k_x.template view(); + d_mask = atomKK->k_mask.template view(); + int nlocal = atomKK->nlocal; - domainKK->lamda2x(nlocal); + for (int i = 0; i < nlocal; i++) + if (d_mask(i) & groupbit) + domainKK->lamda2x(&d_x(i,0), &d_x(i,0)); - if (rfix.size() > 0) { - atomKK->sync(Host,ALL_MASK); - for (auto &ifix : rfix) - ifix->deform(1); - atomKK->modified(Host,ALL_MASK); - } + for (auto &ifix : rfix) + ifix->deform(1); } - - // redo KSpace coeffs since box has changed - - if (kspace_flag) force->kspace->setup(); } +namespace LAMMPS_NS { +template class FixDeformKokkos; +#ifdef LMP_KOKKOS_GPU +template class FixDeformKokkos; +#endif +} + diff --git a/src/KOKKOS/fix_deform_kokkos.h b/src/KOKKOS/fix_deform_kokkos.h index 32140c8766..184f1d0b07 100644 --- a/src/KOKKOS/fix_deform_kokkos.h +++ b/src/KOKKOS/fix_deform_kokkos.h @@ -13,9 +13,9 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(deform/kk,FixDeformKokkos); -FixStyle(deform/kk/device,FixDeformKokkos); -FixStyle(deform/kk/host,FixDeformKokkos); +FixStyle(deform/kk,FixDeformKokkos); +FixStyle(deform/kk/device,FixDeformKokkos); +FixStyle(deform/kk/host,FixDeformKokkos); // clang-format on #else @@ -24,19 +24,40 @@ FixStyle(deform/kk/host,FixDeformKokkos); #define LMP_FIX_DEFORM_KOKKOS_H #include "fix_deform.h" +#include "kokkos_type.h" namespace LAMMPS_NS { +template class FixDeformKokkos : public FixDeform { public: - FixDeformKokkos(class LAMMPS *, int, char **); + typedef DeviceType device_type; + typedef ArrayTypes AT; + FixDeformKokkos(class LAMMPS *, int, char **); + ~FixDeformKokkos(); + + void init() override; void pre_exchange() override; void end_of_step() override; private: class DomainKokkos *domainKK; + typename AT::t_x_array d_x; + typename AT::t_int_1d d_mask; + + Kokkos::DualView k_set; + Kokkos::View d_set; + + KOKKOS_INLINE_FUNCTION + void virtual apply_volume(); + + KOKKOS_INLINE_FUNCTION + void apply_strain(); + + KOKKOS_INLINE_FUNCTION + void update_domain(); }; } From 24fc761396ccdd2f2521568dacefc8daddff0835 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Thu, 1 Aug 2024 19:55:54 -0400 Subject: [PATCH 028/314] remove nodiscard warning --- unittest/utils/test_fmtlib.cpp | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/unittest/utils/test_fmtlib.cpp b/unittest/utils/test_fmtlib.cpp index 67cfad2f0b..1f30a76529 100644 --- a/unittest/utils/test_fmtlib.cpp +++ b/unittest/utils/test_fmtlib.cpp @@ -126,11 +126,13 @@ TEST(FmtLib, insert_neg_double) TEST(FmtLib, int_for_double) { const double val = -1.5; - ASSERT_THROW(fmt::format("word {:d}", val), std::exception); + std::string text; + ASSERT_THROW( text = fmt::format("word {:d}", val), std::exception); } TEST(FmtLib, double_for_int) { const int val = 15; - ASSERT_THROW(fmt::format("word {:g}", val), std::exception); + std::string text; + ASSERT_THROW( text = fmt::format("word {:g}", val), std::exception); } From 2ef1e9936f82288d8e78680ee5898c6229cfba59 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Fri, 2 Aug 2024 11:59:57 -0400 Subject: [PATCH 029/314] partial bugfix (kokkos_omp test passes, fix_modify test virial yes still crashes) --- src/KOKKOS/fix_wall_lj93_kokkos.cpp | 216 ++++++++++++++++-- src/KOKKOS/fix_wall_lj93_kokkos.h | 25 +- src/fix_wall.cpp | 3 +- src/fix_wall.h | 3 +- .../tests/fix-timestep-wall_lj93_const.yaml | 2 +- 5 files changed, 220 insertions(+), 29 deletions(-) diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.cpp b/src/KOKKOS/fix_wall_lj93_kokkos.cpp index 93bcc9abc9..fe75c92a8a 100644 --- a/src/KOKKOS/fix_wall_lj93_kokkos.cpp +++ b/src/KOKKOS/fix_wall_lj93_kokkos.cpp @@ -12,13 +12,26 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing author: Mitch Murphy (alphataubio@gmail.com) +------------------------------------------------------------------------- */ + #include "fix_wall_lj93_kokkos.h" +#include "atom_masks.h" #include "atom_kokkos.h" #include "error.h" -#include "atom_masks.h" +#include "input.h" +#include "math_special.h" +#include "memory_kokkos.h" +#include "modify_kokkos.h" +#include "variable.h" +#include "update.h" + +#include using namespace LAMMPS_NS; +using MathSpecial::powint; /* ---------------------------------------------------------------------- */ @@ -29,11 +42,141 @@ FixWallLJ93Kokkos::FixWallLJ93Kokkos(LAMMPS *lmp, int narg, char **a kokkosable = 1; atomKK = (AtomKokkos *) atom; execution_space = ExecutionSpaceFromDevice::space; - datamask_read = EMPTY_MASK; - datamask_modify = EMPTY_MASK; + datamask_read = X_MASK | V_MASK | MASK_MASK; + datamask_modify = F_MASK; virial_global_flag = virial_peratom_flag = 0; + + memoryKK->create_kokkos(k_epsilon,6,"wall_lj93:epsilon"); + memoryKK->create_kokkos(k_sigma,6,"wall_lj93:sigma"); + memoryKK->create_kokkos(k_cutoff,6,"wall_lj93:cutoff"); + + d_epsilon = k_epsilon.template view(); + d_sigma = k_sigma.template view(); + d_cutoff = k_cutoff.template view(); + + for( int i=0 ; i<6 ; i++ ) { + k_epsilon.h_view(i) = epsilon[i]; + k_sigma.h_view(i) = sigma[i]; + k_cutoff.h_view(i) = cutoff[i]; + } + + k_epsilon.template modify(); + k_sigma.template modify(); + k_cutoff.template modify(); + + k_epsilon.template sync(); + k_sigma.template sync(); + k_cutoff.template sync(); + + memoryKK->create_kokkos(d_coeff1,6,"wall_lj93:coeff1"); + memoryKK->create_kokkos(d_coeff2,6,"wall_lj93:coeff2"); + memoryKK->create_kokkos(d_coeff3,6,"wall_lj93:coeff3"); + memoryKK->create_kokkos(d_coeff4,6,"wall_lj93:coeff4"); + memoryKK->create_kokkos(d_offset,6,"wall_lj93:offset"); + + memoryKK->create_kokkos(k_ewall,ewall,7,"wall_lj93:ewall"); + d_ewall = k_ewall.template view(); + } +template +FixWallLJ93Kokkos::~FixWallLJ93Kokkos() +{ + if (copymode) return; + + memoryKK->destroy_kokkos(k_epsilon); + memoryKK->destroy_kokkos(k_sigma); + memoryKK->destroy_kokkos(k_cutoff); + + memoryKK->destroy_kokkos(d_coeff1); + memoryKK->destroy_kokkos(d_coeff2); + memoryKK->destroy_kokkos(d_coeff3); + memoryKK->destroy_kokkos(d_coeff4); + memoryKK->destroy_kokkos(d_offset); + + //std::cerr << "ok 2\n"; + +} + +/* ---------------------------------------------------------------------- */ + +template +void FixWallLJ93Kokkos::precompute(int m) +{ + d_coeff1[m] = 6.0 / 5.0 * d_epsilon[m] * powint(d_sigma[m], 9); + d_coeff2[m] = 3.0 * d_epsilon[m] * powint(d_sigma[m], 3); + d_coeff3[m] = 2.0 / 15.0 * d_epsilon[m] * powint(d_sigma[m], 9); + d_coeff4[m] = d_epsilon[m] * powint(d_sigma[m], 3); + + double rinv = 1.0 / d_cutoff[m]; + double r2inv = rinv * rinv; + double r4inv = r2inv * r2inv; + d_offset[m] = d_coeff3[m] * r4inv * r4inv * rinv - d_coeff4[m] * r2inv * rinv; +} + + +/* ---------------------------------------------------------------------- */ + +template +void FixWallLJ93Kokkos::post_force(int vflag) +{ + + //std::cerr << "post_force DeviceType=" << DeviceType << "\n"; + + atomKK->sync(execution_space,datamask_read); + atomKK->modified(execution_space,datamask_modify); + + // virial setup + + v_init(vflag); + + // energy intialize. + // eflag is used to track whether wall energies have been communicated. + + eflag = 0; + //for (int m = 0; m <= nwall; m++) d_ewall(m) = 0.0; + for (int m = 0; m <= nwall; m++) k_ewall.d_view(m) = 0.0; + + // coord = current position of wall + // evaluate variables if necessary, wrap with clear/add + // for epsilon/sigma variables need to re-invoke precompute() + + if (varflag) modify->clearstep_compute(); + + double coord; + for (int m = 0; m < nwall; m++) { + if (xstyle[m] == VARIABLE) { + coord = input->variable->compute_equal(xindex[m]); + if (wallwhich[m] < YLO) + coord *= xscale; + else if (wallwhich[m] < ZLO) + coord *= yscale; + else + coord *= zscale; + } else + coord = coord0[m]; + if (wstyle[m] == VARIABLE) { + if (estyle[m] == VARIABLE) { + d_epsilon[m] = input->variable->compute_equal(eindex[m]); + if (d_epsilon[m] < 0.0) error->all(FLERR, "Variable evaluation in fix wall gave bad value"); + } + if (sstyle[m] == VARIABLE) { + d_sigma[m] = input->variable->compute_equal(sindex[m]); + if (d_sigma[m] < 0.0) error->all(FLERR, "Variable evaluation in fix wall gave bad value"); + } + precompute(m); + } + + wall_particle(m, wallwhich[m], coord); + } + + k_ewall.template modify(); + k_ewall.template sync(); + + if (varflag) modify->addstep_compute(update->ntimestep + 1); +} + + /* ---------------------------------------------------------------------- interaction of all particles in group with a wall m = index of wall coeffs @@ -42,17 +185,16 @@ FixWallLJ93Kokkos::FixWallLJ93Kokkos(LAMMPS *lmp, int narg, char **a ------------------------------------------------------------------------- */ template +KOKKOS_INLINE_FUNCTION void FixWallLJ93Kokkos::wall_particle(int m_in, int which, double coord_in) { m = m_in; coord = coord_in; - - atomKK->sync(execution_space, X_MASK|F_MASK|MASK_MASK); - x = atomKK->k_x.view(); - f = atomKK->k_f.view(); - mask = atomKK->k_mask.view(); - - int nlocal = atom->nlocal; + d_x = atomKK->k_x.template view(); + d_f = atomKK->k_f.template view(); + d_mask = atomKK->k_mask.template view(); + int nlocal = atomKK->nlocal; + double tmp[7]; dim = which / 2; side = which % 2; @@ -60,34 +202,68 @@ void FixWallLJ93Kokkos::wall_particle(int m_in, int which, double co copymode = 1; FixWallLJ93KokkosFunctor wp_functor(this); - Kokkos::parallel_reduce(nlocal,wp_functor,ewall); + Kokkos::parallel_reduce(nlocal,wp_functor,tmp); copymode = 0; - atomKK->modified(execution_space, F_MASK); + //std::cerr << fmt::format("tmp[0]={} tmp[{}]={} \n",tmp[0],m+1,tmp[m+1]); + + + Kokkos::atomic_add(&(d_ewall[0]),tmp[0]); + Kokkos::atomic_add(&(d_ewall[m+1]),tmp[m+1]); + + //std::cerr << fmt::format("k_ewall.d_view[0]={} k_ewall.d_view[{}]={} \n",k_ewall.d_view[0],m+1,k_ewall.d_view[m+1]); + + } template KOKKOS_INLINE_FUNCTION void FixWallLJ93Kokkos::wall_particle_item(int i, value_type ewall) const { - if (mask(i) & groupbit) { + if (d_mask(i) & groupbit) { double delta; - if (side < 0) delta = x(i,dim) - coord; - else delta = coord - x(i,dim); - if (delta >= cutoff[m]) return; + if (side < 0) delta = d_x(i,dim) - coord; + else delta = coord - d_x(i,dim); + if (delta >= d_cutoff(m)) return; if (delta <= 0.0) Kokkos::abort("Particle on or inside fix wall surface"); double rinv = 1.0/delta; double r2inv = rinv*rinv; double r4inv = r2inv*r2inv; double r10inv = r4inv*r4inv*r2inv; - double fwall = side * (coeff1[m]*r10inv - coeff2[m]*r4inv); - f(i,dim) -= fwall; - ewall[0] += coeff3[m]*r4inv*r4inv*rinv - - coeff4[m]*r2inv*rinv - offset[m]; + double fwall = side * (d_coeff1(m)*r10inv - d_coeff2(m)*r4inv); + d_f(i,dim) -= fwall; + ewall[0] += d_coeff3(m)*r4inv*r4inv*rinv - d_coeff4(m)*r2inv*rinv - d_offset(m); ewall[m+1] += fwall; } + } +/* ---------------------------------------------------------------------- + energy of wall interaction +------------------------------------------------------------------------- */ + +/* +template +double FixWallLJ93Kokkos::compute_scalar() +{ + // only sum across procs one time + + //std::cerr << fmt::format("k_ewall[0] = {} d_ewall[0] = {}\n", k_ewall.h_view[0], k_ewall.d_view[0] ); + + k_ewall.template sync(); + + if (eflag == 0) { + MPI_Allreduce(k_ewall.h_view.data(), ewall_all, 7, MPI_DOUBLE, MPI_SUM, world); + eflag = 1; + } + + std::cerr << fmt::format("compute_scalar() = {}\n", ewall_all[0]); + return ewall_all[0]; + +} +*/ + + namespace LAMMPS_NS { template class FixWallLJ93Kokkos; #ifdef LMP_KOKKOS_GPU diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.h b/src/KOKKOS/fix_wall_lj93_kokkos.h index 720e586f5d..26b50052fd 100644 --- a/src/KOKKOS/fix_wall_lj93_kokkos.h +++ b/src/KOKKOS/fix_wall_lj93_kokkos.h @@ -36,8 +36,11 @@ class FixWallLJ93Kokkos : public FixWallLJ93 { typedef double value_type[]; FixWallLJ93Kokkos(class LAMMPS *, int, char **); + ~FixWallLJ93Kokkos() override; + void precompute(int) override; + void post_force(int) override; void wall_particle(int, int, double) override; - + int m; KOKKOS_INLINE_FUNCTION @@ -47,9 +50,18 @@ class FixWallLJ93Kokkos : public FixWallLJ93 { int dim,side; double coord; - typename AT::t_x_array x; - typename AT::t_f_array f; - typename AT::t_int_1d mask; + typename AT::t_x_array d_x; + typename AT::t_f_array d_f; + typename AT::t_int_1d d_mask; + + typename AT::tdual_ffloat_1d k_epsilon,k_sigma,k_cutoff; + typename AT::t_ffloat_1d d_epsilon,d_sigma,d_cutoff; + + typename AT::t_ffloat_1d d_coeff1,d_coeff2,d_coeff3,d_coeff4,d_offset; + + typename AT::tdual_ffloat_1d k_ewall; + typename AT::t_ffloat_1d d_ewall; + }; template @@ -60,13 +72,16 @@ struct FixWallLJ93KokkosFunctor { FixWallLJ93Kokkos c; FixWallLJ93KokkosFunctor(FixWallLJ93Kokkos* c_ptr): - value_count(c_ptr->m+1), c(*c_ptr) {} + //value_count(c_ptr->m+1), c(*c_ptr) {} + value_count(7), c(*c_ptr) {} + KOKKOS_INLINE_FUNCTION void operator()(const int i, value_type ewall) const { c.wall_particle_item(i,ewall); } }; + } #endif diff --git a/src/fix_wall.cpp b/src/fix_wall.cpp index 50289d0f69..b8fe84ea91 100644 --- a/src/fix_wall.cpp +++ b/src/fix_wall.cpp @@ -27,8 +27,6 @@ using namespace LAMMPS_NS; using namespace FixConst; -enum { XLO = 0, XHI = 1, YLO = 2, YHI = 3, ZLO = 4, ZHI = 5 }; - static const char *wallpos[] = {"xlo", "xhi", "ylo", "yhi", "zlo", "zhi"}; /* ---------------------------------------------------------------------- */ @@ -44,6 +42,7 @@ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), nwall virial_global_flag = virial_peratom_flag = 1; respa_level_support = 1; ilevel_respa = 0; + ewall = new double[7]; // parse args diff --git a/src/fix_wall.h b/src/fix_wall.h index 81abfab8ea..85c37f8f17 100644 --- a/src/fix_wall.h +++ b/src/fix_wall.h @@ -20,6 +20,7 @@ namespace LAMMPS_NS { class FixWall : public Fix { public: + enum { XLO = 0, XHI = 1, YLO = 2, YHI = 3, ZLO = 4, ZHI = 5 }; int nwall; int wallwhich[6]; double coord0[6]; @@ -47,7 +48,7 @@ class FixWall : public Fix { protected: double epsilon[6], sigma[6], alpha[6], cutoff[6]; - double ewall[7], ewall_all[7]; + double *ewall, ewall_all[7]; // need ewall double*, not double[] for kokkos dual view double xscale, yscale, zscale; int estyle[6], sstyle[6], astyle[6], wstyle[6]; int eindex[6], sindex[6]; diff --git a/unittest/force-styles/tests/fix-timestep-wall_lj93_const.yaml b/unittest/force-styles/tests/fix-timestep-wall_lj93_const.yaml index c574eddf76..1756751e5e 100644 --- a/unittest/force-styles/tests/fix-timestep-wall_lj93_const.yaml +++ b/unittest/force-styles/tests/fix-timestep-wall_lj93_const.yaml @@ -11,7 +11,7 @@ pre_commands: ! | post_commands: ! | fix move all nve fix test solute wall/lj93 ylo EDGE 100.0 2.0 5.0 yhi EDGE 100.0 2.0 5.0 - fix_modify test virial yes +# fix_modify test virial yes input_file: in.fourmol natoms: 29 run_stress: ! |2- From 62a2486d95e5f9e5d16109d6dfbeb7af09ca34e8 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Fri, 2 Aug 2024 23:59:03 -0400 Subject: [PATCH 030/314] virial bugfix --- src/KOKKOS/fix_wall_lj93_kokkos.cpp | 101 ++++++++----- src/KOKKOS/fix_wall_lj93_kokkos.h | 29 ++-- .../tests/fix-timestep-wall_lj93_const.yaml | 135 +++++++++--------- 3 files changed, 152 insertions(+), 113 deletions(-) diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.cpp b/src/KOKKOS/fix_wall_lj93_kokkos.cpp index fe75c92a8a..d855273035 100644 --- a/src/KOKKOS/fix_wall_lj93_kokkos.cpp +++ b/src/KOKKOS/fix_wall_lj93_kokkos.cpp @@ -28,8 +28,6 @@ #include "variable.h" #include "update.h" -#include - using namespace LAMMPS_NS; using MathSpecial::powint; @@ -44,7 +42,6 @@ FixWallLJ93Kokkos::FixWallLJ93Kokkos(LAMMPS *lmp, int narg, char **a execution_space = ExecutionSpaceFromDevice::space; datamask_read = X_MASK | V_MASK | MASK_MASK; datamask_modify = F_MASK; - virial_global_flag = virial_peratom_flag = 0; memoryKK->create_kokkos(k_epsilon,6,"wall_lj93:epsilon"); memoryKK->create_kokkos(k_sigma,6,"wall_lj93:sigma"); @@ -94,7 +91,7 @@ FixWallLJ93Kokkos::~FixWallLJ93Kokkos() memoryKK->destroy_kokkos(d_coeff4); memoryKK->destroy_kokkos(d_offset); - //std::cerr << "ok 2\n"; + memoryKK->destroy_kokkos(k_vatom,vatom); } @@ -120,9 +117,6 @@ void FixWallLJ93Kokkos::precompute(int m) template void FixWallLJ93Kokkos::post_force(int vflag) { - - //std::cerr << "post_force DeviceType=" << DeviceType << "\n"; - atomKK->sync(execution_space,datamask_read); atomKK->modified(execution_space,datamask_modify); @@ -130,12 +124,19 @@ void FixWallLJ93Kokkos::post_force(int vflag) v_init(vflag); + // reallocate per-atom arrays if necessary + + if (vflag_atom) { + memoryKK->destroy_kokkos(k_vatom,vatom); + memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"wall_lj93:vatom"); + d_vatom = k_vatom.template view(); + } + // energy intialize. // eflag is used to track whether wall energies have been communicated. eflag = 0; - //for (int m = 0; m <= nwall; m++) d_ewall(m) = 0.0; - for (int m = 0; m <= nwall; m++) k_ewall.d_view(m) = 0.0; + for (int m = 0; m <= nwall; m++) d_ewall(m) = 0.0; // coord = current position of wall // evaluate variables if necessary, wrap with clear/add @@ -144,6 +145,7 @@ void FixWallLJ93Kokkos::post_force(int vflag) if (varflag) modify->clearstep_compute(); double coord; + for (int m = 0; m < nwall; m++) { if (xstyle[m] == VARIABLE) { coord = input->variable->compute_equal(xindex[m]); @@ -168,12 +170,22 @@ void FixWallLJ93Kokkos::post_force(int vflag) } wall_particle(m, wallwhich[m], coord); + } k_ewall.template modify(); k_ewall.template sync(); if (varflag) modify->addstep_compute(update->ntimestep + 1); + + atomKK->modified(execution_space,F_MASK); + + if (vflag_atom) { + k_vatom.template modify(); + k_vatom.template sync(); + } + + } @@ -194,31 +206,35 @@ void FixWallLJ93Kokkos::wall_particle(int m_in, int which, double co d_f = atomKK->k_f.template view(); d_mask = atomKK->k_mask.template view(); int nlocal = atomKK->nlocal; - double tmp[7]; dim = which / 2; side = which % 2; if (side == 0) side = -1; + double result[13]; + copymode = 1; - FixWallLJ93KokkosFunctor wp_functor(this); - Kokkos::parallel_reduce(nlocal,wp_functor,tmp); + FixWallLJ93KokkosFunctor functor(this); + Kokkos::parallel_reduce(nlocal,functor,result); copymode = 0; - //std::cerr << fmt::format("tmp[0]={} tmp[{}]={} \n",tmp[0],m+1,tmp[m+1]); - - - Kokkos::atomic_add(&(d_ewall[0]),tmp[0]); - Kokkos::atomic_add(&(d_ewall[m+1]),tmp[m+1]); - - //std::cerr << fmt::format("k_ewall.d_view[0]={} k_ewall.d_view[{}]={} \n",k_ewall.d_view[0],m+1,k_ewall.d_view[m+1]); + Kokkos::atomic_add(&(d_ewall[0]),result[0]); + Kokkos::atomic_add(&(d_ewall[m+1]),result[m+1]); + if (vflag_global) { + virial[0] += result[7]; + virial[1] += result[8]; + virial[2] += result[9]; + virial[3] += result[10]; + virial[4] += result[11]; + virial[5] += result[12]; + } } template KOKKOS_INLINE_FUNCTION -void FixWallLJ93Kokkos::wall_particle_item(int i, value_type ewall) const { +void FixWallLJ93Kokkos::wall_particle_item(int i, value_type result) const { if (d_mask(i) & groupbit) { double delta; if (side < 0) delta = d_x(i,dim) - coord; @@ -232,37 +248,46 @@ void FixWallLJ93Kokkos::wall_particle_item(int i, value_type ewall) double r10inv = r4inv*r4inv*r2inv; double fwall = side * (d_coeff1(m)*r10inv - d_coeff2(m)*r4inv); d_f(i,dim) -= fwall; - ewall[0] += d_coeff3(m)*r4inv*r4inv*rinv - d_coeff4(m)*r2inv*rinv - d_offset(m); - ewall[m+1] += fwall; + result[0] += d_coeff3(m)*r4inv*r4inv*rinv - d_coeff4(m)*r2inv*rinv - d_offset(m); + result[m+1] += fwall; + + if (evflag) { + double vn; + if (side < 0) + vn = -fwall * delta; + else + vn = fwall * delta; + v_tally(result, dim, i, vn); + } + } } /* ---------------------------------------------------------------------- - energy of wall interaction + tally virial component into global and per-atom accumulators + n = index of virial component (0-5) + i = local index of atom + vn = nth component of virial for the interaction + increment nth component of global virial by vn + increment nth component of per-atom virial by vn + this method can be used when fix computes forces in post_force() + and the force depends on a distance to some external object + e.g. fix wall/lj93: compute virial only on owned atoms ------------------------------------------------------------------------- */ -/* template -double FixWallLJ93Kokkos::compute_scalar() +KOKKOS_INLINE_FUNCTION +void FixWallLJ93Kokkos::v_tally(value_type result, int n, int i, double vn) const { - // only sum across procs one time - //std::cerr << fmt::format("k_ewall[0] = {} d_ewall[0] = {}\n", k_ewall.h_view[0], k_ewall.d_view[0] ); + if (vflag_global) + result[n+7] += vn; - k_ewall.template sync(); - - if (eflag == 0) { - MPI_Allreduce(k_ewall.h_view.data(), ewall_all, 7, MPI_DOUBLE, MPI_SUM, world); - eflag = 1; - } - - std::cerr << fmt::format("compute_scalar() = {}\n", ewall_all[0]); - return ewall_all[0]; + if (vflag_atom) + Kokkos::atomic_add(&(d_vatom(i,n)),vn); } -*/ - namespace LAMMPS_NS { template class FixWallLJ93Kokkos; diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.h b/src/KOKKOS/fix_wall_lj93_kokkos.h index 26b50052fd..915dcd429a 100644 --- a/src/KOKKOS/fix_wall_lj93_kokkos.h +++ b/src/KOKKOS/fix_wall_lj93_kokkos.h @@ -28,6 +28,7 @@ FixStyle(wall/lj93/kk/host,FixWallLJ93Kokkos); namespace LAMMPS_NS { + template class FixWallLJ93Kokkos : public FixWallLJ93 { public: @@ -54,6 +55,9 @@ class FixWallLJ93Kokkos : public FixWallLJ93 { typename AT::t_f_array d_f; typename AT::t_int_1d d_mask; + DAT::tdual_virial_array k_vatom; + typename AT::t_virial_array d_vatom; + typename AT::tdual_ffloat_1d k_epsilon,k_sigma,k_cutoff; typename AT::t_ffloat_1d d_epsilon,d_sigma,d_cutoff; @@ -62,25 +66,34 @@ class FixWallLJ93Kokkos : public FixWallLJ93 { typename AT::tdual_ffloat_1d k_ewall; typename AT::t_ffloat_1d d_ewall; + KOKKOS_INLINE_FUNCTION + void v_tally(value_type, int, int, double) const; + + }; + template -struct FixWallLJ93KokkosFunctor { - typedef DeviceType device_type ; +struct FixWallLJ93KokkosFunctor { + typedef DeviceType device_type; typedef double value_type[]; const int value_count; - FixWallLJ93Kokkos c; + FixWallLJ93KokkosFunctor(FixWallLJ93Kokkos* c_ptr): - //value_count(c_ptr->m+1), c(*c_ptr) {} - value_count(7), c(*c_ptr) {} + value_count(13), c(*c_ptr) {} KOKKOS_INLINE_FUNCTION - void operator()(const int i, value_type ewall) const { - c.wall_particle_item(i,ewall); + void init(value_type result) const { + for (int i=0 ; i<13 ; i++ ) result[i] = 0.0; } -}; + KOKKOS_INLINE_FUNCTION + void operator()(const int i, value_type result) const { + c.wall_particle_item(i,result); + } + +}; } diff --git a/unittest/force-styles/tests/fix-timestep-wall_lj93_const.yaml b/unittest/force-styles/tests/fix-timestep-wall_lj93_const.yaml index 1756751e5e..a5eff76773 100644 --- a/unittest/force-styles/tests/fix-timestep-wall_lj93_const.yaml +++ b/unittest/force-styles/tests/fix-timestep-wall_lj93_const.yaml @@ -1,82 +1,83 @@ --- -lammps_version: 17 Feb 2022 -date_generated: Fri Mar 18 22:18:01 2022 +lammps_version: 27 Jun 2024 +tags: generated +date_generated: Fri Aug 2 23:56:34 2024 epsilon: 2e-14 skip_tests: prerequisites: ! | atom full fix wall/lj93 pre_commands: ! | - boundary p f p + boundary f f f post_commands: ! | fix move all nve - fix test solute wall/lj93 ylo EDGE 100.0 2.0 5.0 yhi EDGE 100.0 2.0 5.0 -# fix_modify test virial yes + fix test solute wall/lj93 xlo EDGE 10 1 9 xhi EDGE 20 2 8 ylo EDGE 30 3 7 yhi EDGE 40 4 6 zlo EDGE 50 9 1 zhi EDGE 60 8 2 + fix_modify test virial yes input_file: in.fourmol natoms: 29 -run_stress: ! |2- - 0.0000000000000000e+00 -5.0602303343219951e+01 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 -global_scalar: -4.108987997282236 +run_stress: ! |- + -2.0397146716028331e+01 -2.2856621254611628e+02 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +global_scalar: -40.30685365068726 global_vector: ! |- - 2 0 -11.164431050504302 + 6 0.29980999393772645 -3.0501185308112175 10.543906177602482 -35.13125907303744 0 0 run_pos: ! |2 - 1 -2.7045470054680359e-01 2.4914748797509958e+00 -1.6696421170224640e-01 - 2 3.1002519717316468e-01 2.9626113274873114e+00 -8.5465020014164161e-01 - 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From 755fdc5986149e6cf12c53fd39e4aed24ce7b776 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sun, 4 Aug 2024 00:07:01 -0400 Subject: [PATCH 031/314] fix false negative floating point test --- unittest/force-styles/test_main.h | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/unittest/force-styles/test_main.h b/unittest/force-styles/test_main.h index 8199537c39..6bcb24fb96 100644 --- a/unittest/force-styles/test_main.h +++ b/unittest/force-styles/test_main.h @@ -28,13 +28,13 @@ extern std::string INPUT_FOLDER; // convenience method to write out common entries void write_yaml_header(class YamlWriter *writer, TestConfig *cfg, const char *version); -#define EXPECT_FP_LE_WITH_EPS(val1, val2, eps) \ - do { \ - const double diff = fabs(val1 - val2); \ - const double div = std::min(fabs(val1), fabs(val2)); \ - const double err = (div == 0.0) ? diff : diff / div; \ - stats.add(err); \ - EXPECT_PRED_FORMAT2(::testing::DoubleLE, err, eps); \ +#define EXPECT_FP_LE_WITH_EPS(val1, val2, eps) \ + do { \ + const double diff = fabs(val1 - val2); \ + const double div = std::min(fabs(val1), fabs(val2)); \ + const double err = (div Date: Sun, 4 Aug 2024 01:51:26 -0400 Subject: [PATCH 032/314] significant rewrite, all 3 tests pass --- src/KOKKOS/fix_efield_kokkos.cpp | 346 ++++++++++++++++--------------- src/KOKKOS/fix_efield_kokkos.h | 47 ++--- src/fix_efield.cpp | 4 +- src/fix_efield.h | 2 +- 4 files changed, 199 insertions(+), 200 deletions(-) diff --git a/src/KOKKOS/fix_efield_kokkos.cpp b/src/KOKKOS/fix_efield_kokkos.cpp index 4009773982..c009b129ae 100644 --- a/src/KOKKOS/fix_efield_kokkos.cpp +++ b/src/KOKKOS/fix_efield_kokkos.cpp @@ -13,22 +13,23 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Contributing author: Trung Nguyen (U Chicago) + Contributing authors: Trung Nguyen (U Chicago) + Mitch Murphy (alphataubio@gmail.com) ------------------------------------------------------------------------- */ #include "fix_efield_kokkos.h" #include "atom_kokkos.h" -#include "update.h" -#include "modify.h" -#include "domain_kokkos.h" -#include "region.h" -#include "input.h" -#include "variable.h" -#include "memory_kokkos.h" -#include "error.h" #include "atom_masks.h" +#include "domain_kokkos.h" +#include "error.h" +#include "input.h" #include "kokkos_base.h" +#include "memory_kokkos.h" +#include "modify_kokkos.h" +#include "region.h" +#include "update.h" +#include "variable.h" using namespace LAMMPS_NS; using namespace FixConst; @@ -43,13 +44,17 @@ FixEfieldKokkos::FixEfieldKokkos(LAMMPS *lmp, int narg, char **arg) { kokkosable = 1; atomKK = (AtomKokkos *) atom; + domainKK = (DomainKokkos *) domain; execution_space = ExecutionSpaceFromDevice::space; datamask_read = EMPTY_MASK; datamask_modify = EMPTY_MASK; memory->destroy(efield); memoryKK->create_kokkos(k_efield,efield,maxatom,4,"efield:efield"); - d_efield = k_efield.view(); + d_efield = k_efield.template view(); + + memoryKK->create_kokkos(k_fsum,fsum,4,"efield:fsum"); + d_fsum = k_fsum.template view(); } /* ---------------------------------------------------------------------- */ @@ -60,7 +65,8 @@ FixEfieldKokkos::~FixEfieldKokkos() if (copymode) return; memoryKK->destroy_kokkos(k_efield,efield); - efield = nullptr; + memoryKK->destroy_kokkos(k_vatom,vatom); + memoryKK->destroy_kokkos(k_fsum,fsum); } /* ---------------------------------------------------------------------- */ @@ -68,6 +74,7 @@ FixEfieldKokkos::~FixEfieldKokkos() template void FixEfieldKokkos::init() { + FixEfield::init(); if (utils::strmatch(update->integrate_style,"^respa")) @@ -77,17 +84,29 @@ void FixEfieldKokkos::init() /* ---------------------------------------------------------------------- */ template -void FixEfieldKokkos::post_force(int /*vflag*/) +void FixEfieldKokkos::post_force(int vflag) { + atomKK->sync(execution_space, X_MASK | F_MASK | Q_MASK | IMAGE_MASK | MASK_MASK); - x = atomKK->k_x.view(); - f = atomKK->k_f.view(); - q = atomKK->k_q.view(); - image = atomKK->k_image.view(); - mask = atomKK->k_mask.view(); + d_x = atomKK->k_x.template view(); + d_f = atomKK->k_f.template view(); + d_q = atomKK->k_q.template view(); + d_image = atomKK->k_image.template view(); + d_mask = atomKK->k_mask.template view(); + int nlocal = atomKK->nlocal; - int nlocal = atom->nlocal; + // virial setup + + v_init(vflag); + + // reallocate per-atom arrays if necessary + + if (vflag_atom) { + memoryKK->destroy_kokkos(k_vatom,vatom); + memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"efield:vatom"); + d_vatom = k_vatom.template view(); + } // update region if necessary @@ -111,54 +130,22 @@ void FixEfieldKokkos::post_force(int /*vflag*/) d_efield = k_efield.view(); } - fsum[0] = fsum[1] = fsum[2] = fsum[3] = 0.0; - double_4 fsum_kk; + force_flag = 0; + double result[10] = {0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0}; + if (varflag == CONSTANT) { + + // It would be more concise to use the operators below, but there is still an issue with unwrap (TODO below) [ndtrung81 (2023/08)] + + // i tested it on kokkos-omp and it works, might have been + // a bug in DomainKokkos that's been fixed since. + // FIXME: test on kokkos-gpu + // [alphataubio (2024/08)] + copymode = 1; - - // It would be more concise to use the operators below, but there is still an issue with unwrap (TODO below) - //Kokkos::parallel_reduce(Kokkos::RangePolicy(0,nlocal),*this,fsum_kk); - - { - // local variables for lambda capture - auto prd = Few(domain->prd); - auto h = Few(domain->h); - auto triclinic = domain->triclinic; - auto l_ex = ex; - auto l_ey = ey; - auto l_ez = ez; - - auto l_x = x; - auto l_q = q; - auto l_f = f; - auto l_mask = mask; - auto l_image = image; - auto l_groupbit = groupbit; - - Kokkos::parallel_reduce(nlocal, LAMMPS_LAMBDA(const int& i, double_4& fsum_kk) { - if (l_mask[i] & l_groupbit) { - Few x_i; - x_i[0] = l_x(i,0); - x_i[1] = l_x(i,1); - x_i[2] = l_x(i,2); - auto unwrap = DomainKokkos::unmap(prd,h,triclinic,x_i,l_image(i)); - auto qtmp = l_q(i); - auto fx = qtmp * l_ex; - auto fy = qtmp * l_ey; - auto fz = qtmp * l_ez; - l_f(i,0) += fx; - l_f(i,1) += fy; - l_f(i,2) += fz; - fsum_kk.d0 -= fx * unwrap[0] + fy * unwrap[1] + fz * unwrap[2]; - fsum_kk.d1 += fx; - fsum_kk.d2 += fy; - fsum_kk.d3 += fz; - } - },fsum_kk); - } - + Kokkos::parallel_reduce(Kokkos::RangePolicy(0,nlocal),*this,result); copymode = 0; // variable force, wrap with clear/add @@ -167,144 +154,159 @@ void FixEfieldKokkos::post_force(int /*vflag*/) atomKK->sync(Host,ALL_MASK); // this can be removed when variable class is ported to Kokkos - modify->clearstep_compute(); - - if (xstyle == EQUAL) ex = input->variable->compute_equal(xvar); - else if (xstyle == ATOM) - input->variable->compute_atom(xvar,igroup,&efield[0][0],4,0); - if (ystyle == EQUAL) ey = input->variable->compute_equal(yvar); - else if (ystyle == ATOM) - input->variable->compute_atom(yvar,igroup,&efield[0][1],4,0); - if (zstyle == EQUAL) ez = input->variable->compute_equal(zvar); - else if (zstyle == ATOM) - input->variable->compute_atom(zvar,igroup,&efield[0][2],4,0); - - modify->addstep_compute(update->ntimestep + 1); + FixEfield::update_efield_variables(); if (varflag == ATOM) { // this can be removed when variable class is ported to Kokkos k_efield.modify(); k_efield.sync(); } + // It would be more concise to use the operators below, but there is still an issue with unwrap (TODO below) [ndtrung81 (2023/08)] + + // i tested it on kokkos-omp and it works, might have been + // a bug in DomainKokkos that's been fixed since. + // FIXME: test on kokkos-gpu + // [alphataubio (2024/08)] + copymode = 1; - // It would be more concise to use the operators below, but there is still an issue with unwrap (TODO below) - //Kokkos::parallel_reduce(Kokkos::RangePolicy(0,nlocal),*this,fsum_kk); - { - // local variables for lambda capture - auto prd = Few(domain->prd); - auto h = Few(domain->h); - auto triclinic = domain->triclinic; - auto l_ex = ex; - auto l_ey = ey; - auto l_ez = ez; - auto l_d_efield = d_efield; - - auto l_x = x; - auto l_q = q; - auto l_f = f; - auto l_mask = mask; - auto l_image = image; - auto l_groupbit = groupbit; - auto l_xstyle = xstyle; - auto l_ystyle = ystyle; - auto l_zstyle = zstyle; - - Kokkos::parallel_reduce(nlocal, LAMMPS_LAMBDA(const int& i, double_4& fsum_kk) { - if (l_mask[i] & l_groupbit) { - Few x_i; - x_i[0] = l_x(i,0); - x_i[1] = l_x(i,1); - x_i[2] = l_x(i,2); - auto unwrap = DomainKokkos::unmap(prd,h,triclinic,x_i,l_image(i)); - auto qtmp = l_q(i); - auto fx = qtmp * l_ex; - auto fy = qtmp * l_ey; - auto fz = qtmp * l_ez; - if (l_xstyle == ATOM) l_f(i,0) += qtmp * l_d_efield(i,0); - else if (l_xstyle) l_f(i,0) += fx; - if (l_ystyle == ATOM) l_f(i,1) += qtmp * l_d_efield(i,1); - else if (l_ystyle) l_f(i,1) += fy; - if (l_zstyle == ATOM) l_f(i,2) += qtmp * l_d_efield(i,2); - else if (l_zstyle) l_f(i,2) += fz; - fsum_kk.d0 -= fx * unwrap[0] + fy * unwrap[1] + fz * unwrap[2]; - fsum_kk.d1 += fx; - fsum_kk.d2 += fy; - fsum_kk.d3 += fz; - } - },fsum_kk); - } - + Kokkos::parallel_reduce(Kokkos::RangePolicy(0,nlocal),*this,result); copymode = 0; + } + atomKK->modified(execution_space, F_MASK); - fsum[0] = fsum_kk.d0; - fsum[1] = fsum_kk.d1; - fsum[2] = fsum_kk.d2; - fsum[3] = fsum_kk.d3; + Kokkos::atomic_store(&(d_fsum[0]),result[0]); + Kokkos::atomic_store(&(d_fsum[1]),result[1]); + Kokkos::atomic_store(&(d_fsum[2]),result[2]); + Kokkos::atomic_store(&(d_fsum[3]),result[3]); + k_fsum.template modify(); + k_fsum.template sync(); + + if (vflag_global) { + virial[0] += result[4]; + virial[1] += result[5]; + virial[2] += result[6]; + virial[3] += result[7]; + virial[4] += result[8]; + virial[5] += result[9]; + } + + if (vflag_atom) { + k_vatom.template modify(); + k_vatom.template sync(); + } + + } template KOKKOS_INLINE_FUNCTION -void FixEfieldKokkos::operator()(TagFixEfieldConstant, const int &i, double_4& fsum_kk) const { - if (mask[i] & groupbit) { +void FixEfieldKokkos::operator()(TagFixEfieldConstant, const int &i, value_type result) const { + if (d_mask(i) & groupbit) { if (region && !d_match[i]) return; - auto prd = Few(domain->prd); - auto h = Few(domain->h); - auto triclinic = domain->triclinic; Few x_i; - x_i[0] = x(i,0); - x_i[1] = x(i,1); - x_i[2] = x(i,2); - auto unwrap = DomainKokkos::unmap(prd,h,triclinic,x_i,image(i)); - const F_FLOAT qtmp = q(i); - const F_FLOAT fx = qtmp * ex; - const F_FLOAT fy = qtmp * ey; - const F_FLOAT fz = qtmp * ez; - f(i,0) += fx; - f(i,1) += fy; - f(i,2) += fz; - // TODO: access to unwrap below crashes - fsum_kk.d0 -= fx * unwrap[0] + fy * unwrap[1] + fz * unwrap[2]; - fsum_kk.d1 += fx; - fsum_kk.d2 += fy; - fsum_kk.d3 += fz; + x_i[0] = d_x(i,0); + x_i[1] = d_x(i,1); + x_i[2] = d_x(i,2); + auto unwrapKK = DomainKokkos::unmap(domainKK->prd,domainKK->h, + domainKK->triclinic,x_i,d_image(i)); + const F_FLOAT fx = d_q(i) * ex; + const F_FLOAT fy = d_q(i) * ey; + const F_FLOAT fz = d_q(i) * ez; + d_f(i,0) += fx; + d_f(i,1) += fy; + d_f(i,2) += fz; + // TODO: access to unwrap below crashes [ndtrung81 (2023/08)] + // tested, works on kokkos-omp [alphataubio (2024/08)] + // changed to unwrapKK to avoid possible clash with base class unwrap + // FIXME: test on kokkos-gpu + result[0] -= fx * unwrapKK[0] + fy * unwrapKK[1] + fz * unwrapKK[2]; + result[1] += fx; + result[2] += fy; + result[3] += fz; + + if (evflag) { + double v[6]; + v[0] = fx * unwrapKK[0]; + v[1] = fy * unwrapKK[1]; + v[2] = fz * unwrapKK[2]; + v[3] = fx * unwrapKK[1]; + v[4] = fx * unwrapKK[2]; + v[5] = fy * unwrapKK[2]; + v_tally(result, i, v); + } + } } template KOKKOS_INLINE_FUNCTION -void FixEfieldKokkos::operator()(TagFixEfieldNonConstant, const int &i, double_4& fsum_kk) const { - auto prd = Few(domain->prd); - auto h = Few(domain->h); - auto triclinic = domain->triclinic; - if (mask[i] & groupbit) { +void FixEfieldKokkos::operator()(TagFixEfieldNonConstant, const int &i, value_type result) const { + if (d_mask(i) & groupbit) { if (region && !d_match[i]) return; - Few x_i; - x_i[0] = x(i,0); - x_i[1] = x(i,1); - x_i[2] = x(i,2); - auto unwrap = DomainKokkos::unmap(prd,h,triclinic,x_i,image(i)); - const F_FLOAT qtmp = q[i]; - const F_FLOAT fx = qtmp * ex; - const F_FLOAT fy = qtmp * ey; - const F_FLOAT fz = qtmp * ez; - if (xstyle == ATOM) f(i,0) += d_efield(i,0); - else if (xstyle) f(i,0) += fx; - if (ystyle == ATOM) f(i,1) += d_efield(i,1); - else if (ystyle) f(i,1) += fy; - if (zstyle == ATOM) f(i,2) += d_efield(i,2); - else if (zstyle) f(i,2) += fz; - // TODO: access to unwrap below crashes - fsum_kk.d0 -= fx * unwrap[0] + fy * unwrap[1] + fz * unwrap[2]; - fsum_kk.d1 += fx; - fsum_kk.d2 += fy; - fsum_kk.d3 += fz; + + F_FLOAT fx, fy, fz; + + if (xstyle == ATOM) fx = qe2f * d_q(i) * d_efield(i,0); + else fx = d_q(i) * ex; + if (ystyle == ATOM) fy = qe2f * d_q(i) * d_efield(i,1); + else fy = d_q(i) * ey; + if (zstyle == ATOM) fz = qe2f * d_q(i) * d_efield(i,2); + else fz = d_q(i) * ez; + + d_f(i,0) += fx; + d_f(i,1) += fy; + d_f(i,2) += fz; + + result[1] += fx; + result[2] += fy; + result[3] += fz; + + if (pstyle == ATOM) result[0] += qe2f * d_q(i) * d_efield(i,3); + else if (estyle == ATOM) result[0] += d_efield(i,3); } } +/* ---------------------------------------------------------------------- + tally virial into global and per-atom accumulators + i = local index of atom + v = total virial for the interaction + increment global virial by v + increment per-atom virial by v + this method can be used when fix computes forces in post_force() + and the force depends on a distance to some external object + e.g. fix wall/lj93: compute virial only on owned atoms +------------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +void FixEfieldKokkos::v_tally(value_type result, int i, double *v) const +{ + + if (vflag_global) { + result[4] += v[0]; + result[5] += v[1]; + result[6] += v[2]; + result[7] += v[3]; + result[8] += v[4]; + result[9] += v[5]; + } + + if (vflag_atom) { + Kokkos::atomic_add(&(d_vatom(i,0)),v[0]); + Kokkos::atomic_add(&(d_vatom(i,1)),v[1]); + Kokkos::atomic_add(&(d_vatom(i,2)),v[2]); + Kokkos::atomic_add(&(d_vatom(i,3)),v[3]); + Kokkos::atomic_add(&(d_vatom(i,4)),v[4]); + Kokkos::atomic_add(&(d_vatom(i,5)),v[5]); + } + +} + + namespace LAMMPS_NS { template class FixEfieldKokkos; #ifdef LMP_KOKKOS_GPU diff --git a/src/KOKKOS/fix_efield_kokkos.h b/src/KOKKOS/fix_efield_kokkos.h index d159473d1d..fd940d8028 100644 --- a/src/KOKKOS/fix_efield_kokkos.h +++ b/src/KOKKOS/fix_efield_kokkos.h @@ -28,32 +28,14 @@ FixStyle(efield/kk/host,FixEfieldKokkos); namespace LAMMPS_NS { -struct e_double_4 { - double d0, d1, d2, d3; - KOKKOS_INLINE_FUNCTION - e_double_4() { - d0 = d1 = d2 = d3 = 0.0; - } - KOKKOS_INLINE_FUNCTION - e_double_4& operator+=(const e_double_4 &rhs) { - d0 += rhs.d0; - d1 += rhs.d1; - d2 += rhs.d2; - d3 += rhs.d3; - return *this; - } -}; -typedef e_double_4 double_4; - struct TagFixEfieldConstant{}; - struct TagFixEfieldNonConstant{}; template class FixEfieldKokkos : public FixEfield { public: typedef DeviceType device_type; - typedef double_4 value_type; + typedef double value_type[]; typedef ArrayTypes AT; FixEfieldKokkos(class LAMMPS *, int, char **); @@ -62,21 +44,34 @@ class FixEfieldKokkos : public FixEfield { void post_force(int) override; KOKKOS_INLINE_FUNCTION - void operator()(TagFixEfieldConstant, const int&, double_4&) const; + void operator()(TagFixEfieldConstant, const int&, value_type) const; KOKKOS_INLINE_FUNCTION - void operator()(TagFixEfieldNonConstant, const int&, double_4&) const; + void operator()(TagFixEfieldNonConstant, const int&, value_type) const; + + const int value_count = 10; private: + class DomainKokkos *domainKK; + DAT::tdual_ffloat_2d k_efield; typename AT::t_ffloat_2d_randomread d_efield; typename AT::t_int_1d d_match; - typename AT::t_x_array_randomread x; - typename AT::t_float_1d_randomread q; - typename AT::t_f_array f; - typename AT::t_imageint_1d_randomread image; - typename AT::t_int_1d_randomread mask; + typename AT::t_x_array_randomread d_x; + typename AT::t_float_1d_randomread d_q; + typename AT::t_f_array d_f; + typename AT::t_imageint_1d_randomread d_image; + typename AT::t_int_1d_randomread d_mask; + + DAT::tdual_virial_array k_vatom; + typename AT::t_virial_array d_vatom; + + typename AT::tdual_ffloat_1d k_fsum; + typename AT::t_ffloat_1d d_fsum; + + KOKKOS_INLINE_FUNCTION + void v_tally(value_type, int, double*) const; }; } diff --git a/src/fix_efield.cpp b/src/fix_efield.cpp index 81be66b3e3..b0abee6d0f 100644 --- a/src/fix_efield.cpp +++ b/src/fix_efield.cpp @@ -56,6 +56,7 @@ FixEfield::FixEfield(LAMMPS *lmp, int narg, char **arg) : ilevel_respa = 0; energy_global_flag = 1; virial_global_flag = virial_peratom_flag = 1; + fsum = new double[4]; qe2f = force->qe2f; xstyle = ystyle = zstyle = estyle = pstyle = NONE; @@ -311,7 +312,6 @@ void FixEfield::post_force(int vflag) double **x = atom->x; double fx, fy, fz; double v[6], unwrap[3]; - ; // constant efield @@ -508,4 +508,6 @@ void FixEfield::update_efield_variables() else if (estyle == ATOM) input->variable->compute_atom(evar, igroup, &efield[0][3], 4, 0); modify->addstep_compute(update->ntimestep + 1); + } + diff --git a/src/fix_efield.h b/src/fix_efield.h index 72fd204898..df6b336e4c 100644 --- a/src/fix_efield.h +++ b/src/fix_efield.h @@ -59,7 +59,7 @@ class FixEfield : public Fix { double **efield; int force_flag; - double fsum[4], fsum_all[4]; + double *fsum, fsum_all[4]; // need fsum double*, not double[] for kokkos dual view void update_efield_variables(); }; } // namespace LAMMPS_NS From 84afef94f656d6dbe1dfd983f20b31b2ebc52aa7 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sun, 4 Aug 2024 01:52:15 -0400 Subject: [PATCH 033/314] added "fix_modify test virial yes" and regenerated yaml files --- .../tests/fix-timestep-efield_const.yaml | 56 +++++++++-------- .../tests/fix-timestep-efield_region.yaml | 54 +++++++++-------- .../tests/fix-timestep-efield_variable.yaml | 60 ++++++++++--------- 3 files changed, 91 insertions(+), 79 deletions(-) diff --git a/unittest/force-styles/tests/fix-timestep-efield_const.yaml b/unittest/force-styles/tests/fix-timestep-efield_const.yaml index cd813997e2..ad1e441e7b 100644 --- a/unittest/force-styles/tests/fix-timestep-efield_const.yaml +++ b/unittest/force-styles/tests/fix-timestep-efield_const.yaml @@ -1,6 +1,7 @@ --- -lammps_version: 17 Feb 2022 -date_generated: Fri Mar 18 22:17:58 2022 +lammps_version: 27 Jun 2024 +tags: generated +date_generated: Sat Aug 3 22:30:45 2024 epsilon: 2e-13 skip_tests: prerequisites: ! | @@ -10,8 +11,11 @@ pre_commands: ! "" post_commands: ! | fix move all nve fix test solute efield 0.0 -0.1 0.1 + fix_modify test virial yes input_file: in.fourmol natoms: 29 +run_stress: ! |2- + 0.0000000000000000e+00 3.1221533030312409e-01 -2.8129669718847106e-01 0.0000000000000000e+00 0.0000000000000000e+00 2.8129669718847106e-01 global_scalar: -0.030918633114652927 global_vector: ! |- 3 0 -2.220446049250313e-16 2.220446049250313e-16 @@ -46,33 +50,33 @@ run_pos: ! |2 28 -2.7473562684513779e+00 -4.0200819932379650e+00 1.5830052163433976e+00 29 -1.3126000191359843e+00 -3.5962518039484861e+00 2.2746342468738585e+00 run_vel: ! |2 - 1 8.1658312222614663e-03 1.6575957150422167e-02 4.7291974403202448e-03 - 2 5.4638876708023821e-03 5.0404029111476506e-03 -1.3039774181753307e-03 - 3 -8.2285460105815302e-03 -1.2921801247052923e-02 -4.0992611431015756e-03 - 4 -3.7708744841912487e-03 -6.6156123307326833e-03 -1.0763844399678132e-03 - 5 -1.1020911952034354e-02 -9.9319392840069663e-03 -2.7996700321696274e-03 + 1 8.1658312222614663e-03 1.6575957150422167e-02 4.7291974403202422e-03 + 2 5.4638876708023821e-03 5.0404029111476524e-03 -1.3039774181753297e-03 + 3 -8.2285460105815285e-03 -1.2921801247052927e-02 -4.0992611431015730e-03 + 4 -3.7708744841912487e-03 -6.6156123307326850e-03 -1.0763844399678134e-03 + 5 -1.1020911952034355e-02 -9.9319392840069645e-03 -2.7996700321696287e-03 6 -3.9693502572798259e-02 4.6742328405570736e-02 3.7202597389078947e-02 - 7 9.0976114937484250e-04 -1.0062942346953162e-02 -5.1616508395410758e-02 - 8 7.9254327404120941e-03 -3.2975389442540595e-03 3.4504402492869846e-02 - 9 1.5591017009909064e-03 3.5830453659612422e-03 1.5180501660659096e-02 + 7 9.0976114937484228e-04 -1.0062942346953162e-02 -5.1616508395410758e-02 + 8 7.9254327404120941e-03 -3.2975389442540604e-03 3.4504402492869859e-02 + 9 1.5591017009909053e-03 3.5830453659612426e-03 1.5180501660659096e-02 10 2.9199490526855283e-02 -2.9258641689434338e-02 -1.5005297297757594e-02 - 11 -4.7836605087433386e-03 -3.7914729059920198e-03 -2.3035595838662840e-03 - 12 2.2697954637435859e-03 -3.0717924023358485e-04 -3.1050775042142892e-03 - 13 2.7523035532740596e-03 5.7750272572237955e-03 -7.5235664623991166e-04 - 14 3.5240740939544214e-03 -5.8353371764581791e-03 -3.9081837862824593e-03 + 11 -4.7836605087433395e-03 -3.7914729059920194e-03 -2.3035595838662840e-03 + 12 2.2697954637435872e-03 -3.0717924023358680e-04 -3.1050775042142913e-03 + 13 2.7523035532740596e-03 5.7750272572237955e-03 -7.5235664623990917e-04 + 14 3.5240740939544192e-03 -5.8353371764581765e-03 -3.9081837862824575e-03 15 -1.8549049501666087e-03 -5.8961708769767604e-03 6.3361117899020467e-03 16 1.8685917131732017e-02 -1.3347834929626302e-02 -4.5570644533488594e-02 17 -1.2900152726318757e-02 9.8178161596953993e-03 3.7244993882472807e-02 - 18 -8.0065793345388101e-04 -8.6270471230818341e-04 -1.4483040707563421e-03 - 19 1.2452390842995829e-03 -2.5061097113172779e-03 7.2998631014686054e-03 - 20 3.5930060230102141e-03 3.6938860309017889e-03 3.2322732690523012e-03 - 21 -1.4689220346471620e-03 -2.7352130047668410e-04 7.0581623957410638e-04 - 22 -7.0694199254063778e-03 -4.2577148925930248e-03 2.8079117595076618e-04 - 23 6.0446963119010697e-03 -1.4000131615444645e-03 2.5819754845290274e-03 - 24 3.1926368357822996e-04 -9.9445664356196447e-04 1.4999997179198298e-04 - 25 1.3789755154241975e-04 -4.4335894822910855e-03 -8.1808135929846665e-04 - 26 2.0485904038928891e-03 2.7813358638196055e-03 4.3245727151208667e-03 - 27 4.5604119916965464e-04 -1.0305523051824380e-03 2.1188058452236590e-04 - 28 -6.2544520862769975e-03 1.4127711175481057e-03 -1.8429821884839938e-03 - 29 6.4110631531126019e-04 3.1273432715248138e-03 3.7253671107199712e-03 + 18 -8.0065793345388101e-04 -8.6270471230818330e-04 -1.4483040707563431e-03 + 19 1.2452390842995818e-03 -2.5061097113172792e-03 7.2998631014686071e-03 + 20 3.5930060230102141e-03 3.6938860309017889e-03 3.2322732690523034e-03 + 21 -1.4689220346471620e-03 -2.7352130047668405e-04 7.0581623957410638e-04 + 22 -7.0694199254063787e-03 -4.2577148925930248e-03 2.8079117595076618e-04 + 23 6.0446963119010697e-03 -1.4000131615444645e-03 2.5819754845290278e-03 + 24 3.1926368357822991e-04 -9.9445664356196447e-04 1.4999997179198287e-04 + 25 1.3789755154241959e-04 -4.4335894822910855e-03 -8.1808135929846654e-04 + 26 2.0485904038928895e-03 2.7813358638196051e-03 4.3245727151208667e-03 + 27 4.5604119916965442e-04 -1.0305523051824363e-03 2.1188058452236553e-04 + 28 -6.2544520862769983e-03 1.4127711175481021e-03 -1.8429821884839938e-03 + 29 6.4110631531126225e-04 3.1273432715248112e-03 3.7253671107199729e-03 ... diff --git a/unittest/force-styles/tests/fix-timestep-efield_region.yaml b/unittest/force-styles/tests/fix-timestep-efield_region.yaml index 425715662f..d0770a1ab8 100644 --- a/unittest/force-styles/tests/fix-timestep-efield_region.yaml +++ b/unittest/force-styles/tests/fix-timestep-efield_region.yaml @@ -1,6 +1,7 @@ --- -lammps_version: 17 Feb 2022 -date_generated: Fri Mar 18 22:17:58 2022 +lammps_version: 27 Jun 2024 +tags: generated +date_generated: Sat Aug 3 05:18:10 2024 epsilon: 2e-13 skip_tests: prerequisites: ! | @@ -11,8 +12,11 @@ post_commands: ! | region half block 0 EDGE EDGE EDGE EDGE EDGE fix move all nve fix test solute efield 0.1 0.1 0.1 region half + fix_modify test virial yes input_file: in.fourmol natoms: 29 +run_stress: ! |2- + 1.1952991612400572e+00 1.9458378941195973e+00 -3.1399685374218067e-01 1.9458378941195973e+00 -3.1399685374218067e-01 -3.1399685374218067e-01 global_scalar: -2.8271402016174743 global_vector: ! |- 3 0.714877019 0.714877019 0.714877019 @@ -47,33 +51,33 @@ run_pos: ! |2 28 -2.7473562684514778e+00 -4.0200819932382421e+00 1.5830052163435122e+00 29 -1.3126000191360516e+00 -3.5962518039482134e+00 2.2746342468738145e+00 run_vel: ! |2 - 1 8.1708759711752958e-03 1.6517639874638803e-02 4.7902879389058383e-03 - 2 5.5964331165928010e-03 5.3239383069183174e-03 -1.2861059284729379e-03 - 3 -8.2292637161143385e-03 -1.2926128087381868e-02 -4.0984161443673190e-03 + 1 8.1708759711752975e-03 1.6517639874638803e-02 4.7902879389058340e-03 + 2 5.5964331165928010e-03 5.3239383069183226e-03 -1.2861059284729340e-03 + 3 -8.2292637161143403e-03 -1.2926128087381868e-02 -4.0984161443673173e-03 4 -3.7697526145864203e-03 -6.5725127853647532e-03 -1.1187560499435428e-03 - 5 -1.1022006462580933e-02 -9.8906385073934400e-03 -2.8410749782010374e-03 + 5 -1.1022006462580933e-02 -9.8906385073934400e-03 -2.8410749782010383e-03 6 -3.9598958324881833e-02 4.6903198210396124e-02 3.7196915155023061e-02 - 7 8.4653619788661286e-04 -1.0186461918106198e-02 -5.1609252834488979e-02 + 7 8.4653619788661264e-04 -1.0186461918106198e-02 -5.1609252834488979e-02 8 7.8471683791752362e-03 -3.4193297369123185e-03 3.4507457170165158e-02 - 9 1.7075694205393060e-03 3.8777304373514634e-03 1.5162863367694195e-02 + 9 1.7075694205393051e-03 3.8777304373514639e-03 1.5162863367694195e-02 10 2.9215614627888371e-02 -2.9240701545949585e-02 -1.5006701597915331e-02 - 11 -4.7405866731533054e-03 -3.7068192956066894e-03 -2.3045121721450906e-03 - 12 2.2290126422970882e-03 -3.8809497069252936e-04 -3.1047965880797871e-03 - 13 2.7935114371385656e-03 5.8586940588092199e-03 -7.5304481929041526e-04 - 14 3.5665654501702681e-03 -5.7512922858593447e-03 -3.9089424767000339e-03 - 15 -1.8139594485811785e-03 -5.8166150528014193e-03 6.3351631624150211e-03 + 11 -4.7405866731533063e-03 -3.7068192956066894e-03 -2.3045121721450897e-03 + 12 2.2290126422970895e-03 -3.8809497069252735e-04 -3.1047965880797879e-03 + 13 2.7935114371385635e-03 5.8586940588092181e-03 -7.5304481929041461e-04 + 14 3.5665654501702677e-03 -5.7512922858593447e-03 -3.9089424767000365e-03 + 15 -1.8139594485811841e-03 -5.8166150528014202e-03 6.3351631624150228e-03 16 1.8770941362463107e-02 -1.3183631365002509e-02 -4.5573108750104258e-02 17 -1.2963606226862703e-02 9.6937549225388098e-03 3.7247063085491160e-02 - 18 -8.0065796921844994e-04 -8.6270475993526386e-04 -1.4483040616159765e-03 - 19 1.2452390834561400e-03 -2.5061097124141904e-03 7.2998631012995028e-03 - 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1 8.3523967935972103e-03 1.6515254595637210e-02 4.7615576657187714e-03 - 2 5.8941247186566573e-03 5.1722227122822807e-03 -1.3701427920021986e-03 - 3 -8.2167795197999119e-03 -1.2923450588576815e-02 -4.1004252694225585e-03 - 4 -4.4263651845063874e-03 -6.5742418325391832e-03 -1.0955970988773401e-03 - 5 -1.1398448905979295e-02 -9.8894689730743574e-03 -2.8263847809119743e-03 - 6 -3.9500939815668802e-02 4.6887414365051332e-02 3.7133775134254386e-02 - 7 6.9842523048380231e-04 -1.0129392818228253e-02 -5.1594363495221361e-02 - 8 7.2583991981464485e-03 -3.4658371736488846e-03 3.4580276362563396e-02 - 9 3.6026391644265426e-03 3.7375102720979521e-03 1.5034460098373481e-02 + 1 8.3523967935972103e-03 1.6515254595637210e-02 4.7615576657187705e-03 + 2 5.8941247186566573e-03 5.1722227122822824e-03 -1.3701427920021960e-03 + 3 -8.2167795197999154e-03 -1.2923450588576812e-02 -4.1004252694225567e-03 + 4 -4.4263651845063883e-03 -6.5742418325391884e-03 -1.0955970988773414e-03 + 5 -1.1398448905979295e-02 -9.8894689730743592e-03 -2.8263847809119748e-03 + 6 -3.9500939815668802e-02 4.6887414365051318e-02 3.7133775134254386e-02 + 7 6.9842523048380199e-04 -1.0129392818228253e-02 -5.1594363495221361e-02 + 8 7.2583991981464493e-03 -3.4658371736488855e-03 3.4580276362563389e-02 + 9 3.6026391644265400e-03 3.7375102720979530e-03 1.5034460098373481e-02 10 2.9376323673810063e-02 -2.9204189651235765e-02 -1.4984527368425798e-02 - 11 -4.0094188700564755e-03 -3.7533811174124440e-03 -2.3323227192170864e-03 - 12 1.0565849247321684e-03 -3.4812418704811908e-04 -3.0814227273971736e-03 - 13 4.3770864839260621e-03 5.8265173175360025e-03 -7.6851845061108928e-04 - 14 4.6081612697984357e-03 -5.7771463173504857e-03 -3.9509511241893622e-03 - 15 -6.2134887575598864e-04 -5.8525914810640808e-03 6.3025497777745602e-03 + 11 -4.0094188700564764e-03 -3.7533811174124440e-03 -2.3323227192170856e-03 + 12 1.0565849247321719e-03 -3.4812418704811902e-04 -3.0814227273971723e-03 + 13 4.3770864839260621e-03 5.8265173175359990e-03 -7.6851845061108733e-04 + 14 4.6081612697984331e-03 -5.7771463173504831e-03 -3.9509511241893639e-03 + 15 -6.2134887575599298e-04 -5.8525914810640808e-03 6.3025497777745576e-03 16 2.0803569505133360e-02 -1.3197664214971504e-02 -4.5435603305981419e-02 17 -1.4238304956511698e-02 9.7135426337891535e-03 3.7140948224551232e-02 - 18 -8.0065803006974627e-04 -8.6270481571213244e-04 -1.4483040143169715e-03 - 19 1.2452390814642318e-03 -2.5061097171182860e-03 7.2998631074280762e-03 - 20 3.5930060197966501e-03 3.6938860290210949e-03 3.2322732711840547e-03 - 21 -1.4689220487945117e-03 -2.7352130624665958e-04 7.0581629574098927e-04 - 22 -7.0694199251650578e-03 -4.2577148930188916e-03 2.8079117843705611e-04 - 23 6.0446963110170554e-03 -1.4000131639167685e-03 2.5819754871353917e-03 - 24 3.1926366718644695e-04 -9.9445664582025264e-04 1.4999995653372725e-04 - 25 1.3789753947330381e-04 -4.4335894948247627e-03 -8.1808139114999815e-04 - 26 2.0485904025981279e-03 2.7813358628321202e-03 4.3245727135970882e-03 - 27 4.5604125878886070e-04 -1.0305522515611520e-03 2.1188057217212626e-04 - 28 -6.2544520876729867e-03 1.4127711164508190e-03 -1.8429821875256107e-03 - 29 6.4110630762061020e-04 3.1273432725177990e-03 3.7253671155107236e-03 + 18 -8.0065803006974627e-04 -8.6270481571213190e-04 -1.4483040143169730e-03 + 19 1.2452390814642303e-03 -2.5061097171182882e-03 7.2998631074280805e-03 + 20 3.5930060197966510e-03 3.6938860290210949e-03 3.2322732711840578e-03 + 21 -1.4689220487945117e-03 -2.7352130624665936e-04 7.0581629574098840e-04 + 22 -7.0694199251650578e-03 -4.2577148930188933e-03 2.8079117843705719e-04 + 23 6.0446963110170554e-03 -1.4000131639167685e-03 2.5819754871353930e-03 + 24 3.1926366718644685e-04 -9.9445664582025221e-04 1.4999995653372695e-04 + 25 1.3789753947330365e-04 -4.4335894948247653e-03 -8.1808139114999804e-04 + 26 2.0485904025981283e-03 2.7813358628321202e-03 4.3245727135970890e-03 + 27 4.5604125878886064e-04 -1.0305522515611514e-03 2.1188057217212599e-04 + 28 -6.2544520876729867e-03 1.4127711164508173e-03 -1.8429821875256107e-03 + 29 6.4110630762061150e-04 3.1273432725177981e-03 3.7253671155107249e-03 ... From 0e9a419593a11d1efe2b47574624c958cad0a04d Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sun, 4 Aug 2024 01:53:08 -0400 Subject: [PATCH 034/314] updated find_fix to get_fix_by_id for kokkos_omp test --- unittest/force-styles/test_fix_timestep.cpp | 61 ++++++++++----------- 1 file changed, 30 insertions(+), 31 deletions(-) diff --git a/unittest/force-styles/test_fix_timestep.cpp b/unittest/force-styles/test_fix_timestep.cpp index 579b91d215..4295cd902a 100644 --- a/unittest/force-styles/test_fix_timestep.cpp +++ b/unittest/force-styles/test_fix_timestep.cpp @@ -875,37 +875,38 @@ TEST(FixTimestep, kokkos_omp) EXPECT_POSITIONS("run_pos (normal run, verlet)", lmp->atom, test_config.run_pos, epsilon); EXPECT_VELOCITIES("run_vel (normal run, verlet)", lmp->atom, test_config.run_vel, epsilon); - int ifix = lmp->modify->find_fix("test"); - if (ifix < 0) { + auto *ifix = lmp->modify->get_fix_by_id("test"); + + if (!ifix) { FAIL() << "ERROR: no fix defined with fix ID 'test'\n"; } else { - Fix *fix = lmp->modify->fix[ifix]; - if (fix->thermo_virial) { - EXPECT_STRESS("run_stress (normal run, verlet)", fix->virial, test_config.run_stress, + + if (ifix->thermo_virial) { + EXPECT_STRESS("run_stress (normal run, verlet)", ifix->virial, test_config.run_stress, epsilon); } stats.reset(); // global scalar - if (fix->scalar_flag) { - double value = fix->compute_scalar(); + if (ifix->scalar_flag) { + double value = ifix->compute_scalar(); EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon); } // global vector - if (fix->vector_flag) { - int num = fix->size_vector; + if (ifix->vector_flag) { + int num = ifix->size_vector; EXPECT_EQ(num, test_config.global_vector.size()); for (int i = 0; i < num; ++i) - EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i), + EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i), epsilon); } // check t_target for thermostats int dim = -1; - double *ptr = (double *)fix->extract("t_target", dim); + double *ptr = (double *)ifix->extract("t_target", dim); if ((ptr != nullptr) && (dim == 0)) { int ivar = lmp->input->variable->find("t_target"); if (ivar >= 0) { @@ -925,31 +926,30 @@ TEST(FixTimestep, kokkos_omp) EXPECT_POSITIONS("run_pos (restart, verlet)", lmp->atom, test_config.run_pos, epsilon); EXPECT_VELOCITIES("run_vel (restart, verlet)", lmp->atom, test_config.run_vel, epsilon); - ifix = lmp->modify->find_fix("test"); - if (ifix < 0) { + ifix = lmp->modify->get_fix_by_id("test"); + if (!ifix) { FAIL() << "ERROR: no fix defined with fix ID 'test'\n"; } else { - Fix *fix = lmp->modify->fix[ifix]; - if (fix->thermo_virial) { - EXPECT_STRESS("run_stress (restart, verlet)", fix->virial, test_config.run_stress, + if (ifix->thermo_virial) { + EXPECT_STRESS("run_stress (restart, verlet)", ifix->virial, test_config.run_stress, epsilon); } stats.reset(); // global scalar - if (fix->scalar_flag) { - double value = fix->compute_scalar(); + if (ifix->scalar_flag) { + double value = ifix->compute_scalar(); EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon); } // global vector - if (fix->vector_flag) { - int num = fix->size_vector; + if (ifix->vector_flag) { + int num = ifix->size_vector; EXPECT_EQ(num, test_config.global_vector.size()); for (int i = 0; i < num; ++i) - EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i), + EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i), epsilon); } if (print_stats && stats.has_data()) @@ -964,31 +964,30 @@ TEST(FixTimestep, kokkos_omp) EXPECT_POSITIONS("run_pos (rmass, verlet)", lmp->atom, test_config.run_pos, epsilon); EXPECT_VELOCITIES("run_vel (rmass, verlet)", lmp->atom, test_config.run_vel, epsilon); - ifix = lmp->modify->find_fix("test"); - if (ifix < 0) { + ifix = lmp->modify->get_fix_by_id("test"); + if (!ifix) { FAIL() << "ERROR: no fix defined with fix ID 'test'\n"; } else { - Fix *fix = lmp->modify->fix[ifix]; - if (fix->thermo_virial) { - EXPECT_STRESS("run_stress (rmass, verlet)", fix->virial, test_config.run_stress, + if (ifix->thermo_virial) { + EXPECT_STRESS("run_stress (rmass, verlet)", ifix->virial, test_config.run_stress, epsilon); } stats.reset(); // global scalar - if (fix->scalar_flag) { - double value = fix->compute_scalar(); + if (ifix->scalar_flag) { + double value = ifix->compute_scalar(); EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon); } // global vector - if (fix->vector_flag) { - int num = fix->size_vector; + if (ifix->vector_flag) { + int num = ifix->size_vector; EXPECT_EQ(num, test_config.global_vector.size()); for (int i = 0; i < num; ++i) - EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i), + EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i), epsilon); } if (print_stats && stats.has_data()) From 298329dc747eeff48d13403e6c8e69d0ec7937b8 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sun, 4 Aug 2024 03:29:34 -0400 Subject: [PATCH 035/314] bugfix dilate option, test now passes --- src/KOKKOS/fix_nh_kokkos.cpp | 27 ++++++++++++++++++--------- 1 file changed, 18 insertions(+), 9 deletions(-) diff --git a/src/KOKKOS/fix_nh_kokkos.cpp b/src/KOKKOS/fix_nh_kokkos.cpp index 1b87b3c775..d9634b9d8b 100644 --- a/src/KOKKOS/fix_nh_kokkos.cpp +++ b/src/KOKKOS/fix_nh_kokkos.cpp @@ -50,6 +50,7 @@ template FixNHKokkos::FixNHKokkos(LAMMPS *lmp, int narg, char **arg) : FixNH(lmp, narg, arg) { kokkosable = 1; + atomKK = (AtomKokkos *)atom; domainKK = (DomainKokkos *) domain; execution_space = ExecutionSpaceFromDevice::space; @@ -289,7 +290,7 @@ void FixNHKokkos::remap() double oldlo,oldhi; double expfac; - int nlocal = atom->nlocal; + int nlocal = atomKK->nlocal; double *h = domain->h; // omega is not used, except for book-keeping @@ -298,13 +299,15 @@ void FixNHKokkos::remap() // convert pertinent atoms and rigid bodies to lamda coords - domainKK->x2lamda(nlocal); - //if (allremap) domainKK->x2lamda(nlocal); - //else { - // for (i = 0; i < nlocal; i++) - // if (mask[i] & dilate_group_bit) - // domain->x2lamda(x[i],x[i]); - //} + x = atomKK->k_x.template view(); + + if (allremap) domainKK->x2lamda(nlocal); + else { + for ( int i = 0; i < nlocal; i++) + if (mask[i] & dilate_group_bit) + domainKK->x2lamda(&x(i,0), &x(i,0)); + } + if (rfix.size() > 0) error->all(FLERR,"Cannot (yet) use rigid bodies with fix nh and Kokkos"); @@ -446,13 +449,19 @@ void FixNHKokkos::remap() // convert pertinent atoms and rigid bodies back to box coords - domainKK->lamda2x(nlocal); + //domainKK->lamda2x(nlocal); //if (allremap) domainKK->lamda2x(nlocal); //else { // for (i = 0; i < nlocal; i++) // if (mask[i] & dilate_group_bit) // domain->lamda2x(x[i],x[i]); //} + if (allremap) domainKK->lamda2x(nlocal); + else { + for ( int i = 0; i < nlocal; i++) + if (mask[i] & dilate_group_bit) + domainKK->lamda2x(&x(i,0), &x(i,0)); + } // for (auto &ifix : rfix) ifix->deform(1); } From 0ebb56e5e8ca3d16ed6fc09e8f56feda5b42f1a8 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sun, 4 Aug 2024 17:14:20 -0400 Subject: [PATCH 036/314] remove commented out code --- src/KOKKOS/fix_nh_kokkos.cpp | 7 ------- 1 file changed, 7 deletions(-) diff --git a/src/KOKKOS/fix_nh_kokkos.cpp b/src/KOKKOS/fix_nh_kokkos.cpp index d9634b9d8b..7e2d6a619e 100644 --- a/src/KOKKOS/fix_nh_kokkos.cpp +++ b/src/KOKKOS/fix_nh_kokkos.cpp @@ -449,13 +449,6 @@ void FixNHKokkos::remap() // convert pertinent atoms and rigid bodies back to box coords - //domainKK->lamda2x(nlocal); - //if (allremap) domainKK->lamda2x(nlocal); - //else { - // for (i = 0; i < nlocal; i++) - // if (mask[i] & dilate_group_bit) - // domain->lamda2x(x[i],x[i]); - //} if (allremap) domainKK->lamda2x(nlocal); else { for ( int i = 0; i < nlocal; i++) From c2e192e7346988c793c762f837aa315ee685ca83 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sun, 4 Aug 2024 17:33:11 -0400 Subject: [PATCH 037/314] call the plumber to fix some leaks --- src/KOKKOS/fix_wall_lj93_kokkos.cpp | 1 + src/fix_efield.cpp | 1 + src/fix_wall.cpp | 2 ++ 3 files changed, 4 insertions(+) diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.cpp b/src/KOKKOS/fix_wall_lj93_kokkos.cpp index d855273035..46d08a43f4 100644 --- a/src/KOKKOS/fix_wall_lj93_kokkos.cpp +++ b/src/KOKKOS/fix_wall_lj93_kokkos.cpp @@ -92,6 +92,7 @@ FixWallLJ93Kokkos::~FixWallLJ93Kokkos() memoryKK->destroy_kokkos(d_offset); memoryKK->destroy_kokkos(k_vatom,vatom); + memoryKK->destroy_kokkos(k_ewall,ewall); } diff --git a/src/fix_efield.cpp b/src/fix_efield.cpp index b0abee6d0f..b8aab3177a 100644 --- a/src/fix_efield.cpp +++ b/src/fix_efield.cpp @@ -132,6 +132,7 @@ FixEfield::~FixEfield() { if (copymode) return; + delete[] fsum; delete[] xstr; delete[] ystr; delete[] zstr; diff --git a/src/fix_wall.cpp b/src/fix_wall.cpp index b8fe84ea91..4ed7090017 100644 --- a/src/fix_wall.cpp +++ b/src/fix_wall.cpp @@ -249,6 +249,8 @@ FixWall::~FixWall() delete[] fstr[m]; delete[] kstr[m]; } + + delete[] ewall; } /* ---------------------------------------------------------------------- */ From af203f7fc7d3304de91026ea6b534306c185ecfd Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sun, 4 Aug 2024 22:40:36 -0400 Subject: [PATCH 038/314] added run_torque and EXPECT_TORQUES --- unittest/force-styles/test_config.h | 2 ++ unittest/force-styles/test_config_reader.cpp | 16 ++++++++++++++++ unittest/force-styles/test_config_reader.h | 1 + unittest/force-styles/test_fix_timestep.cpp | 13 +++++++++++++ unittest/force-styles/test_main.cpp | 17 +++++++++++++++++ unittest/force-styles/test_main.h | 2 ++ 6 files changed, 51 insertions(+) diff --git a/unittest/force-styles/test_config.h b/unittest/force-styles/test_config.h index 09b32f54de..303f48ce73 100644 --- a/unittest/force-styles/test_config.h +++ b/unittest/force-styles/test_config.h @@ -70,6 +70,7 @@ public: std::vector restart_pos; std::vector run_vel; std::vector restart_vel; + std::vector run_torque; TestConfig() : lammps_version(""), date_generated(""), basename(""), epsilon(1.0e-14), input_file(""), @@ -94,6 +95,7 @@ public: restart_pos.clear(); run_vel.clear(); restart_vel.clear(); + run_torque.clear(); global_vector.clear(); } TestConfig(const TestConfig &) = delete; diff --git a/unittest/force-styles/test_config_reader.cpp b/unittest/force-styles/test_config_reader.cpp index 3f99f251a5..aed1dbec67 100644 --- a/unittest/force-styles/test_config_reader.cpp +++ b/unittest/force-styles/test_config_reader.cpp @@ -48,6 +48,7 @@ TestConfigReader::TestConfigReader(TestConfig &config) : config(config) consumers["run_forces"] = &TestConfigReader::run_forces; consumers["run_pos"] = &TestConfigReader::run_pos; consumers["run_vel"] = &TestConfigReader::run_vel; + consumers["run_torque"] = &TestConfigReader::run_torque; consumers["pair_style"] = &TestConfigReader::pair_style; consumers["pair_coeff"] = &TestConfigReader::pair_coeff; @@ -228,6 +229,21 @@ void TestConfigReader::run_vel(const yaml_event_t &event) } } +void TestConfigReader::run_torque(const yaml_event_t &event) +{ + config.run_torque.clear(); + config.run_torque.resize(config.natoms + 1); + std::stringstream data((char *)event.data.scalar.value); + std::string line; + + while (std::getline(data, line, '\n')) { + int tag; + coord_t xyz; + sscanf(line.c_str(), "%d %lg %lg %lg", &tag, &xyz.x, &xyz.y, &xyz.z); + config.run_torque[tag] = xyz; + } +} + void TestConfigReader::pair_style(const yaml_event_t &event) { config.pair_style = (char *)event.data.scalar.value; diff --git a/unittest/force-styles/test_config_reader.h b/unittest/force-styles/test_config_reader.h index 0427049bfc..254ed82408 100644 --- a/unittest/force-styles/test_config_reader.h +++ b/unittest/force-styles/test_config_reader.h @@ -41,6 +41,7 @@ public: void run_forces(const yaml_event_t &event); void run_pos(const yaml_event_t &event); void run_vel(const yaml_event_t &event); + void run_torque(const yaml_event_t &event); void pair_style(const yaml_event_t &event); void pair_coeff(const yaml_event_t &event); void bond_style(const yaml_event_t &event); diff --git a/unittest/force-styles/test_fix_timestep.cpp b/unittest/force-styles/test_fix_timestep.cpp index 4295cd902a..c25773e30a 100644 --- a/unittest/force-styles/test_fix_timestep.cpp +++ b/unittest/force-styles/test_fix_timestep.cpp @@ -244,6 +244,19 @@ void generate_yaml_file(const char *outfile, const TestConfig &config) block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, v[j][0], v[j][1], v[j][2]); } writer.emit_block("run_vel", block); + + // run_torque + + if(lmp->atom->torque_flag) { + block.clear(); + auto *t = lmp->atom->torque; + for (int i = 1; i <= natoms; ++i) { + const int j = lmp->atom->map(i); + block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, t[j][0], t[j][1], t[j][2]); + } + writer.emit_block("run_torque", block); + } + cleanup_lammps(lmp, config); } diff --git a/unittest/force-styles/test_main.cpp b/unittest/force-styles/test_main.cpp index da2574a037..b45c6cf723 100644 --- a/unittest/force-styles/test_main.cpp +++ b/unittest/force-styles/test_main.cpp @@ -101,6 +101,23 @@ void EXPECT_VELOCITIES(const std::string &name, Atom *atom, const std::vector &t_ref, + double epsilon) +{ + SCOPED_TRACE("EXPECT_TORQUES: " + name); + double **t = atom->torque; + tagint *tag = atom->tag; + const int nlocal = atom->nlocal; + ASSERT_EQ(nlocal + 1, t_ref.size()); + ErrorStats stats; + for (int i = 0; i < nlocal; ++i) { + EXPECT_FP_LE_WITH_EPS(t[i][0], t_ref[tag[i]].x, epsilon); + EXPECT_FP_LE_WITH_EPS(t[i][1], t_ref[tag[i]].y, epsilon); + EXPECT_FP_LE_WITH_EPS(t[i][2], t_ref[tag[i]].z, epsilon); + } + if (print_stats) std::cerr << name << " stats: " << stats << std::endl; +} + // common read_yaml_file function bool read_yaml_file(const char *infile, TestConfig &config) { diff --git a/unittest/force-styles/test_main.h b/unittest/force-styles/test_main.h index 6bcb24fb96..eea96d9072 100644 --- a/unittest/force-styles/test_main.h +++ b/unittest/force-styles/test_main.h @@ -45,5 +45,7 @@ void EXPECT_POSITIONS(const std::string &name, LAMMPS_NS::Atom *atom, const std::vector &x_ref, double epsilon); void EXPECT_VELOCITIES(const std::string &name, LAMMPS_NS::Atom *atom, const std::vector &v_ref, double epsilon); +void EXPECT_TORQUES(const std::string &name, LAMMPS_NS::Atom *atom, + const std::vector &t_ref, double epsilon); #endif From 90cdb023dd72d43d69fa766dc6109ce8b22b1eea Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sun, 4 Aug 2024 22:57:05 -0400 Subject: [PATCH 039/314] added dipole support to kokkos version, plus 2 unit tests --- src/KOKKOS/fix_efield_kokkos.cpp | 58 +++++++-- src/KOKKOS/fix_efield_kokkos.h | 11 +- unittest/force-styles/test_fix_timestep.cpp | 9 ++ .../fix-timestep-efield_dipole_const.yaml | 109 ++++++++++++++++ .../fix-timestep-efield_dipole_variable.yaml | 118 ++++++++++++++++++ 5 files changed, 293 insertions(+), 12 deletions(-) create mode 100644 unittest/force-styles/tests/fix-timestep-efield_dipole_const.yaml create mode 100644 unittest/force-styles/tests/fix-timestep-efield_dipole_variable.yaml diff --git a/src/KOKKOS/fix_efield_kokkos.cpp b/src/KOKKOS/fix_efield_kokkos.cpp index c009b129ae..908babeb4e 100644 --- a/src/KOKKOS/fix_efield_kokkos.cpp +++ b/src/KOKKOS/fix_efield_kokkos.cpp @@ -46,8 +46,8 @@ FixEfieldKokkos::FixEfieldKokkos(LAMMPS *lmp, int narg, char **arg) atomKK = (AtomKokkos *) atom; domainKK = (DomainKokkos *) domain; execution_space = ExecutionSpaceFromDevice::space; - datamask_read = EMPTY_MASK; - datamask_modify = EMPTY_MASK; + datamask_read = X_MASK | F_MASK | TORQUE_MASK | Q_MASK | MU_MASK | IMAGE_MASK | MASK_MASK; + datamask_modify = F_MASK | TORQUE_MASK; memory->destroy(efield); memoryKK->create_kokkos(k_efield,efield,maxatom,4,"efield:efield"); @@ -87,11 +87,13 @@ template void FixEfieldKokkos::post_force(int vflag) { - atomKK->sync(execution_space, X_MASK | F_MASK | Q_MASK | IMAGE_MASK | MASK_MASK); + atomKK->sync(execution_space, datamask_read); d_x = atomKK->k_x.template view(); d_f = atomKK->k_f.template view(); d_q = atomKK->k_q.template view(); + d_mu = atomKK->k_mu.template view(); + d_torque = atomKK->k_torque.template view(); d_image = atomKK->k_image.template view(); d_mask = atomKK->k_mask.template view(); int nlocal = atomKK->nlocal; @@ -145,7 +147,16 @@ void FixEfieldKokkos::post_force(int vflag) // [alphataubio (2024/08)] copymode = 1; - Kokkos::parallel_reduce(Kokkos::RangePolicy(0,nlocal),*this,result); + + if(qflag && muflag) + Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,nlocal),*this,result); + else if(qflag && !muflag) + Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,nlocal),*this,result); + else if(!qflag && muflag) + Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,nlocal),*this,result); + else + Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,nlocal),*this,result); + copymode = 0; // variable force, wrap with clear/add @@ -169,13 +180,22 @@ void FixEfieldKokkos::post_force(int vflag) // [alphataubio (2024/08)] copymode = 1; - Kokkos::parallel_reduce(Kokkos::RangePolicy(0,nlocal),*this,result); + + if(qflag && muflag) + Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,nlocal),*this,result); + else if(qflag && !muflag) + Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,nlocal),*this,result); + else if(!qflag && muflag) + Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,nlocal),*this,result); + else + Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,nlocal),*this,result); + copymode = 0; } - atomKK->modified(execution_space, F_MASK); + atomKK->modified(execution_space, datamask_modify); Kokkos::atomic_store(&(d_fsum[0]),result[0]); Kokkos::atomic_store(&(d_fsum[1]),result[1]); @@ -202,9 +222,10 @@ void FixEfieldKokkos::post_force(int vflag) } template +template KOKKOS_INLINE_FUNCTION -void FixEfieldKokkos::operator()(TagFixEfieldConstant, const int &i, value_type result) const { - if (d_mask(i) & groupbit) { +void FixEfieldKokkos::operator()(TagFixEfieldConstant, const int &i, value_type result) const { + if ( QFLAG && (d_mask(i) & groupbit)) { if (region && !d_match[i]) return; Few x_i; @@ -240,12 +261,21 @@ void FixEfieldKokkos::operator()(TagFixEfieldConstant, const int &i, } } + + if (MUFLAG && (d_mask(i) & groupbit)) { + if (region && !d_match[i]) return; + d_torque(i,0) += ez * d_mu(i,1) - ey * d_mu(i,2); + d_torque(i,1) += ex * d_mu(i,2) - ez * d_mu(i,0); + d_torque(i,2) += ey * d_mu(i,0) - ex * d_mu(i,1); + result[0] -= d_mu(i,0) * ex + d_mu(i,1) * ey + d_mu(i,2) * ez; + } } template +template KOKKOS_INLINE_FUNCTION -void FixEfieldKokkos::operator()(TagFixEfieldNonConstant, const int &i, value_type result) const { - if (d_mask(i) & groupbit) { +void FixEfieldKokkos::operator()(TagFixEfieldNonConstant, const int &i, value_type result) const { + if ( QFLAG && (d_mask(i) & groupbit)) { if (region && !d_match[i]) return; F_FLOAT fx, fy, fz; @@ -268,6 +298,14 @@ void FixEfieldKokkos::operator()(TagFixEfieldNonConstant, const int if (pstyle == ATOM) result[0] += qe2f * d_q(i) * d_efield(i,3); else if (estyle == ATOM) result[0] += d_efield(i,3); } + + if (MUFLAG && (d_mask(i) & groupbit)) { + if (region && !d_match[i]) return; + d_torque(i,0) += ez * d_mu(i,1) - ey * d_mu(i,2); + d_torque(i,1) += ex * d_mu(i,2) - ez * d_mu(i,0); + d_torque(i,2) += ey * d_mu(i,0) - ex * d_mu(i,1); + + } } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/fix_efield_kokkos.h b/src/KOKKOS/fix_efield_kokkos.h index fd940d8028..ad42402bef 100644 --- a/src/KOKKOS/fix_efield_kokkos.h +++ b/src/KOKKOS/fix_efield_kokkos.h @@ -28,7 +28,10 @@ FixStyle(efield/kk/host,FixEfieldKokkos); namespace LAMMPS_NS { +template struct TagFixEfieldConstant{}; + +template struct TagFixEfieldNonConstant{}; template @@ -43,11 +46,13 @@ class FixEfieldKokkos : public FixEfield { void init() override; void post_force(int) override; + template KOKKOS_INLINE_FUNCTION - void operator()(TagFixEfieldConstant, const int&, value_type) const; + void operator()(TagFixEfieldConstant, const int&, value_type) const; + template KOKKOS_INLINE_FUNCTION - void operator()(TagFixEfieldNonConstant, const int&, value_type) const; + void operator()(TagFixEfieldNonConstant, const int&, value_type) const; const int value_count = 10; @@ -60,7 +65,9 @@ class FixEfieldKokkos : public FixEfield { typename AT::t_x_array_randomread d_x; typename AT::t_float_1d_randomread d_q; + typename AT::t_mu_array_randomread d_mu; typename AT::t_f_array d_f; + typename AT::t_f_array d_torque; typename AT::t_imageint_1d_randomread d_image; typename AT::t_int_1d_randomread d_mask; diff --git a/unittest/force-styles/test_fix_timestep.cpp b/unittest/force-styles/test_fix_timestep.cpp index c25773e30a..322669d732 100644 --- a/unittest/force-styles/test_fix_timestep.cpp +++ b/unittest/force-styles/test_fix_timestep.cpp @@ -301,6 +301,9 @@ TEST(FixTimestep, plain) EXPECT_POSITIONS("run_pos (normal run, verlet)", lmp->atom, test_config.run_pos, epsilon); EXPECT_VELOCITIES("run_vel (normal run, verlet)", lmp->atom, test_config.run_vel, epsilon); + if(lmp->atom->torque_flag) + EXPECT_TORQUES("run_torques (normal run, verlet)", lmp->atom, test_config.run_torque, epsilon); + auto *ifix = lmp->modify->get_fix_by_id("test"); if (!ifix) { @@ -350,6 +353,8 @@ TEST(FixTimestep, plain) EXPECT_POSITIONS("run_pos (restart, verlet)", lmp->atom, test_config.run_pos, epsilon); EXPECT_VELOCITIES("run_vel (restart, verlet)", lmp->atom, test_config.run_vel, epsilon); + if(lmp->atom->torque_flag) + EXPECT_TORQUES("run_torque (restart, verlet)", lmp->atom, test_config.run_torque, epsilon); ifix = lmp->modify->get_fix_by_id("test"); if (!ifix) { @@ -887,6 +892,8 @@ TEST(FixTimestep, kokkos_omp) EXPECT_POSITIONS("run_pos (normal run, verlet)", lmp->atom, test_config.run_pos, epsilon); EXPECT_VELOCITIES("run_vel (normal run, verlet)", lmp->atom, test_config.run_vel, epsilon); + if(lmp->atom->torque_flag) + EXPECT_TORQUES("run_torque (normal run, verlet)", lmp->atom, test_config.run_torque, epsilon); auto *ifix = lmp->modify->get_fix_by_id("test"); @@ -938,6 +945,8 @@ TEST(FixTimestep, kokkos_omp) EXPECT_POSITIONS("run_pos (restart, verlet)", lmp->atom, test_config.run_pos, epsilon); EXPECT_VELOCITIES("run_vel (restart, verlet)", lmp->atom, test_config.run_vel, epsilon); + if(lmp->atom->torque_flag) + EXPECT_TORQUES("run_torque (restart, verlet)", lmp->atom, test_config.run_torque, epsilon); ifix = lmp->modify->get_fix_by_id("test"); if (!ifix) { diff --git a/unittest/force-styles/tests/fix-timestep-efield_dipole_const.yaml b/unittest/force-styles/tests/fix-timestep-efield_dipole_const.yaml new file mode 100644 index 0000000000..a4d77dff35 --- /dev/null +++ b/unittest/force-styles/tests/fix-timestep-efield_dipole_const.yaml @@ -0,0 +1,109 @@ +--- +lammps_version: 27 Jun 2024 +tags: generated +date_generated: Sun Aug 4 21:46:33 2024 +epsilon: 2e-13 +skip_tests: +prerequisites: ! | + atom full + fix efield +pre_commands: ! "" +post_commands: ! | + fix move all nve + fix test solute efield 0.0 -0.1 0.1 +input_file: in.dipole +natoms: 29 +global_scalar: 5.323551487649474 +global_vector: ! |- + 3 0 -2.220446049250313e-16 2.220446049250313e-16 +run_pos: ! |2 + 1 -2.7803395919988250e-01 2.4746113957575506e+00 -1.7221055624989043e-01 + 2 3.0862275733044281e-01 2.9608256711658929e+00 -8.5204259894833823e-01 + 3 -6.9730353651054677e-01 1.2462185235506165e+00 -6.2333170008106076e-01 + 4 -1.5803707788642558e+00 1.4864216493511191e+00 -1.2553333144872691e+00 + 5 -9.0224637486770010e-01 9.3187101763772007e-01 4.0100026498818492e-01 + 6 2.9068098249777818e-01 2.3317755418235958e-01 -1.2787854346401060e+00 + 7 3.4003718022438006e-01 -1.1136458545317439e-02 -2.4674043539784920e+00 + 8 1.1653603994058781e+00 -4.8553538245393735e-01 -6.7455699042973893e-01 + 9 1.3798605257891061e+00 -2.5606949147401714e-01 2.7646698442033224e-01 + 10 2.0213511597812359e+00 -1.4294263001051324e+00 -9.6869511230628547e-01 + 11 1.7900398780219073e+00 -1.9910605295844079e+00 -1.8892677004539045e+00 + 12 3.0052519569684715e+00 -4.9050496445328290e-01 -1.6215568178297506e+00 + 13 4.0521826738629381e+00 -8.9321351964942697e-01 -1.6399622114060945e+00 + 14 2.6048704355881833e+00 -4.1699645854738832e-01 -2.6633172811775432e+00 + 15 2.9682789927413045e+00 5.5558820658819164e-01 -1.2357788915285541e+00 + 16 2.6531499373970879e+00 -2.3977947524956051e+00 3.1767580086883969e-02 + 17 2.2316478624956817e+00 -2.1010963925555934e+00 1.1526347069081506e+00 + 18 2.1372510164775917e+00 3.0158506000670471e+00 -3.5167916423912540e+00 + 19 1.5345707099325703e+00 2.6249696297497245e+00 -4.2370263294605586e+00 + 20 2.7732095850735732e+00 3.6929598470822609e+00 -3.9337745509644702e+00 + 21 4.9045170966506779e+00 -4.0748031756039733e+00 -3.6218925414637724e+00 + 22 4.3601484254173615e+00 -4.2118940901718647e+00 -4.4596265759840623e+00 + 23 5.7410255603426821e+00 -3.5837707365543663e+00 -3.8765903698198994e+00 + 24 2.0689205181437282e+00 3.1527432700151787e+00 3.1544823899087238e+00 + 25 1.3065187961786864e+00 3.2665243034421700e+00 2.5127268092211676e+00 + 26 2.5789541569135683e+00 4.0089379439900057e+00 3.2207820820981503e+00 + 27 -1.9618638791883916e+00 -4.3549504053758268e+00 2.1090482240812847e+00 + 28 -2.7443201293863742e+00 -4.0212170735729584e+00 1.5850082667482344e+00 + 29 -1.3141860113747614e+00 -3.5978986954166352e+00 2.2741894687371453e+00 +run_vel: ! 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| + atom full + fix efield +pre_commands: ! "" +post_commands: ! | + fix move all nve + variable xforce delete + variable xforce equal 0.1*step/10.0 + variable yforce delete + variable yforce equal 0.2*step/20.0 + variable zforce delete + variable zforce equal 0.3*step/30.0 + fix test solute efield v_xforce v_yforce v_zforce + fix_modify test virial yes +input_file: in.dipole +natoms: 29 +run_stress: ! |2- + 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +global_scalar: 0 +global_vector: ! |- + 3 -1.1102230246251565e-16 -1.1102230246251565e-16 -1.1102230246251565e-16 +run_pos: ! |2 + 1 -2.7803462088205888e-01 2.4746080899361873e+00 -1.7220863968422631e-01 + 2 3.0864099030230185e-01 2.9609184454137019e+00 -8.5209600355138704e-01 + 3 -6.9730358393070480e-01 1.2462183036890040e+00 -6.2333158600291183e-01 + 4 -1.5803650460394709e+00 1.4864488193383358e+00 -1.2553491245822981e+00 + 5 -9.0224083555581314e-01 9.3189811105149611e-01 4.0098458630849332e-01 + 6 2.9068221058927873e-01 2.3318328040718064e-01 -1.2787887242994260e+00 + 7 3.4003667591250708e-01 -1.1138891887048934e-02 -2.4674029540393323e+00 + 8 1.1653596712202525e+00 -4.8553870127449805e-01 -6.7455507659928038e-01 + 9 1.3798803918386071e+00 -2.5597543756832153e-01 2.7641311417048842e-01 + 10 2.0213513284917770e+00 -1.4294255167846066e+00 -9.6869557537003070e-01 + 11 1.7900455523978396e+00 -1.9910333303206023e+00 -1.8892835721159780e+00 + 12 3.0052513251780613e+00 -4.9050798224436865e-01 -1.6215550550329203e+00 + 13 4.0521883707492767e+00 -8.9318637207253593e-01 -1.6399780787400113e+00 + 14 2.6048761179356523e+00 -4.1696935840940191e-01 -2.6633329891570114e+00 + 15 2.9682846368976175e+00 5.5561522368460747e-01 -1.2357947529810707e+00 + 16 2.6531511203883147e+00 -2.3977890057416973e+00 3.1764256827161913e-02 + 17 2.2316473623837325e+00 -2.1010988247185729e+00 1.1526361129941032e+00 + 18 2.1372510164775789e+00 3.0158506000670355e+00 -3.5167916423912531e+00 + 19 1.5345707099325570e+00 2.6249696297497045e+00 -4.2370263294605177e+00 + 20 2.7732095850735634e+00 3.6929598470822547e+00 -3.9337745509644595e+00 + 21 4.9045170966506770e+00 -4.0748031756039724e+00 -3.6218925414637728e+00 + 22 4.3601484254173615e+00 -4.2118940901718629e+00 -4.4596265759840614e+00 + 23 5.7410255603426812e+00 -3.5837707365543650e+00 -3.8765903698198989e+00 + 24 2.0689205181437282e+00 3.1527432700151770e+00 3.1544823899087251e+00 + 25 1.3065187961786540e+00 3.2665243034421243e+00 2.5127268092211485e+00 + 26 2.5789541569135679e+00 4.0089379439900039e+00 3.2207820820981503e+00 + 27 -1.9618638791883911e+00 -4.3549504053758268e+00 2.1090482240812847e+00 + 28 -2.7443201293863759e+00 -4.0212170735729593e+00 1.5850082667482348e+00 + 29 -1.3141860113747683e+00 -3.5978986954166383e+00 2.2741894687371484e+00 +run_vel: ! |2 + 1 1.1226228998813120e-03 1.3578676832028912e-03 2.0557170947250780e-05 + 2 3.9239288756989016e-03 4.7172177954433788e-03 1.2587212580222184e-03 + 3 -1.6759752389904064e-03 5.6386389592282232e-04 -6.5566849439663093e-04 + 4 -2.2512384997042472e-03 -3.7989938232970300e-03 -2.4924216203737527e-03 + 5 -6.0310935807221877e-03 -4.5049478412039637e-03 -1.3836695500793908e-03 + 6 -3.1005005132647293e-03 4.6700701138933255e-03 4.6163000387542787e-03 + 7 -5.3188586817768639e-05 -1.2346121248938561e-03 -3.2643401792630212e-03 + 8 8.3489219083866242e-04 -9.6003848332027136e-04 1.8801202990819514e-03 + 9 8.7162816848026234e-04 3.1364623622102896e-04 6.3917296813706522e-03 + 10 2.3680868557455818e-03 -1.5203429248592441e-03 -1.1285650316897892e-03 + 11 -2.5388840283489342e-03 -2.3618541252316532e-03 -2.2440122087485034e-03 + 12 1.1412159144708132e-03 -6.2782650780501229e-04 -1.3930048293318753e-03 + 13 3.3658569001843641e-03 4.6217055285812667e-03 -7.3566554681633899e-04 + 14 1.7149215410627553e-03 -4.9542364152862740e-03 -3.8999231155933270e-03 + 15 -3.0204251503176452e-03 -4.5033742607606102e-03 4.7230261700345021e-03 + 16 1.4757444573234482e-03 -1.5666516321294532e-03 -2.5937088506404159e-03 + 17 1.0571264012818976e-06 8.2201760099452344e-04 2.5872403829922935e-03 + 18 -6.1590009975964484e-04 -9.3553764274130838e-04 -3.7200153139700973e-04 + 19 3.2061425507972274e-04 -3.0287047641009905e-03 5.8636911224663182e-03 + 20 4.1715098782492523e-03 4.3790563537376538e-03 2.5400818877933480e-03 + 21 -9.7312009033487896e-04 1.5100049673665020e-04 -1.5172282348215765e-04 + 22 -5.2572212429864151e-03 -3.5787417430601385e-03 1.8543943930504219e-03 + 23 3.2939362683093013e-03 -2.8836279185044679e-03 2.6255213558361900e-03 + 24 2.5638398658362307e-04 4.3450813156448382e-04 -4.5928187144820296e-04 + 25 2.1619084723496903e-03 -4.4534715376318085e-03 7.6930725246239842e-04 + 26 1.6282501420679502e-04 5.6085644857617055e-05 3.9231484240590028e-03 + 27 -2.4066098679621984e-04 3.1636377958145940e-04 -5.3626843391455024e-04 + 28 -3.4277217399801899e-03 3.7010237059051832e-04 1.5959546006432193e-05 + 29 -8.6242002780014568e-04 1.5767896868705918e-03 3.2980383776149932e-03 +run_torque: ! |2 + 1 -2.4436070050579253e+00 4.5061479554988704e-01 1.9929922095080381e+00 + 2 2.1195936058917191e+00 2.5755452131595669e-01 -2.3771481272076755e+00 + 3 -2.5250330905076650e+00 1.7960867151270548e+00 7.2894637538061047e-01 + 4 -8.3457683612426237e-01 2.1064060533126194e+00 -1.2718292171883570e+00 + 5 1.7827105075374519e+00 -1.0429633292471694e+00 -7.3974717829028225e-01 + 6 2.4804444324082988e+00 -9.8252359215704177e-01 -1.4979208402512567e+00 + 7 2.1855709506971714e+00 -2.2850183382383915e+00 9.9447387541219956e-02 + 8 2.4111434047810372e+00 -1.8937192376090342e+00 -5.1742416717200301e-01 + 9 4.8925439897630674e-01 1.0664717371371024e+00 -1.5557261361134094e+00 + 10 4.4248864855928816e-01 -3.0350413488311634e-01 -1.3898451367617182e-01 + 11 1.6560442813187830e+00 -1.5966304279484356e-01 -1.4963812385239397e+00 + 12 9.5494331320688497e-01 3.4281550160266666e-01 -1.2977588148095516e+00 + 13 5.3080735403713286e-01 9.0812431025473794e-01 -1.4389316642918708e+00 + 14 -1.8067673652119607e+00 2.5646079989138193e-01 1.5503065653205788e+00 + 15 -2.2860558945796523e+00 1.7347982044145904e-01 2.1125760741381931e+00 + 16 6.1857755737751563e-01 1.7746835837124604e+00 -2.3932611410899760e+00 + 17 -1.4497938429511878e+00 1.8668005766642088e+00 -4.1700673371302099e-01 + 18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +... From b83521b22efb3fc4247823935a799c5fecf843e1 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sun, 4 Aug 2024 23:15:33 -0400 Subject: [PATCH 040/314] regenerated unit tests with run_torque --- unittest/force-styles/test_fix_timestep.cpp | 2 +- .../tests/fix-timestep-npt_sphere_aniso.yaml | 59 +++++++-- .../tests/fix-timestep-npt_sphere_iso.yaml | 65 ++++++--- .../tests/fix-timestep-npt_sphere_tri.yaml | 125 +++++++++++------- .../tests/fix-timestep-nve_sphere.yaml | 55 ++++++-- .../tests/fix-timestep-nve_sphere_dipole.yaml | 61 ++++++--- .../fix-timestep-nve_sphere_dipole_dlm.yaml | 65 ++++++--- .../tests/fix-timestep-nvt_sphere.yaml | 63 ++++++--- 8 files changed, 356 insertions(+), 139 deletions(-) diff --git a/unittest/force-styles/test_fix_timestep.cpp b/unittest/force-styles/test_fix_timestep.cpp index 322669d732..486277d770 100644 --- a/unittest/force-styles/test_fix_timestep.cpp +++ b/unittest/force-styles/test_fix_timestep.cpp @@ -882,7 +882,7 @@ TEST(FixTimestep, kokkos_omp) ASSERT_EQ(lmp->atom->natoms, nlocal); // relax error a bit for KOKKOS package - double epsilon = 5.0 * test_config.epsilon; + double epsilon = 10.0 * test_config.epsilon; // relax test precision when using pppm and single precision FFTs #if defined(FFT_SINGLE) if (lmp->force->kspace && utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8; diff --git a/unittest/force-styles/tests/fix-timestep-npt_sphere_aniso.yaml b/unittest/force-styles/tests/fix-timestep-npt_sphere_aniso.yaml index 82bff3f533..807fcdc46f 100644 --- a/unittest/force-styles/tests/fix-timestep-npt_sphere_aniso.yaml +++ b/unittest/force-styles/tests/fix-timestep-npt_sphere_aniso.yaml @@ -1,6 +1,7 @@ --- -lammps_version: 17 Feb 2022 -date_generated: Fri Mar 18 22:17:59 2022 +lammps_version: 27 Jun 2024 +tags: generated +date_generated: Sun Aug 4 23:03:14 2024 epsilon: 4e-13 skip_tests: prerequisites: ! | @@ -16,9 +17,9 @@ post_commands: ! | fix test solute npt/sphere temp 50.0 ${t_target} 1.0 aniso 1.0 1.0 100.0 drag 0.01 flip no input_file: in.dipole natoms: 29 -global_scalar: 12.096663886115623 +global_scalar: 12.09666388611562 global_vector: ! |- - 36 0.1869766531219188 1.3884401940983202 -1.143641040188948 0.09347675524754469 2.007142286709465 0.4254066968459499 -0.0025731892196910453 0.0016183796860617433 -0.017497577807990692 -0.0020955754000787407 0.00154466844932338 -0.01488781896977487 0.0026972315134052606 -0.00023072428193059388 -0.00023289107491333692 0.005208648473644532 -0.00022780275682141358 -0.00023637594502603685 6.353697508849446 0.2759117656261482 -0.22726511374584468 0.1484623788565729 0.40028504859566105 0.017981325048433843 -0.0002999716767593198 -0.0002999716767593198 -0.0002999716767593198 0.0981752799752815 0.053341609668295986 4.95516047425249 0.0005359956534890073 -4.5849683890516504e-05 -4.6280270443798504e-05 0.020217358264846576 3.867161073461921e-05 4.1637137703144936e-05 + 36 0.18697665312191875 1.38844019409832 -1.143641040188948 0.09347675524754463 2.0071422867094646 0.4254066968459497 -0.002573189219691044 0.0016183796860617416 -0.017497577807990692 -0.0020955754000787394 0.0015446684493233788 -0.01488781896977487 0.0026972315134052606 -0.00023072428193059388 -0.00023289107491333692 0.005208648473644532 -0.00022780275682141358 -0.00023637594502603685 6.353697508849443 0.27591176562614816 -0.22726511374584468 0.14846237885657274 0.4002850485956609 0.017981325048433826 -0.0002999716767593198 -0.0002999716767593198 -0.0002999716767593198 0.09817527997528139 0.05334160966829589 4.95516047425249 0.0005359956534890073 -4.5849683890516504e-05 -4.6280270443798504e-05 0.020217358264846576 3.867161073461921e-05 4.1637137703144936e-05 run_pos: ! |2 1 -2.7397105633323537e-01 2.4781785743666527e+00 -1.7980596873158383e-01 2 3.1208634768681343e-01 2.9563521874575622e+00 -8.4152963592209495e-01 @@ -50,22 +51,22 @@ run_pos: ! |2 28 -2.7298172127749782e+00 -4.0269250728459882e+00 1.5452330932758489e+00 29 -1.3036629303295193e+00 -3.6048159970063285e+00 2.2185254278264974e+00 run_vel: ! |2 - 1 6.6645514337822221e-04 6.0192577730141302e-04 -3.7299030694254800e-04 - 2 4.4186462683745379e-03 -4.6840896920226343e-03 6.9463033422740798e-03 - 3 -8.2788283512656355e-04 1.6664323303816283e-03 -3.6067014934863556e-04 - 4 -2.3360131422093099e-03 -2.4652356574843341e-04 -6.7612095269435129e-03 + 1 6.6645514337822231e-04 6.0192577730141302e-04 -3.7299030694254806e-04 + 2 4.4186462683745396e-03 -4.6840896920226326e-03 6.9463033422740798e-03 + 3 -8.2788283512656355e-04 1.6664323303816279e-03 -3.6067014934863551e-04 + 4 -2.3360131422093108e-03 -2.4652356574843422e-04 -6.7612095269435129e-03 5 -9.9515654282019347e-03 -1.0186535017680895e-02 7.0490084717633053e-03 6 -6.3804753331014364e-05 1.1107780038266837e-03 4.6244242981496387e-04 7 -3.0142488152500515e-05 -5.6684692709220636e-04 -5.9335396255129249e-04 8 2.1070083677950848e-04 -5.2394803973737354e-04 6.1467530744658834e-04 - 9 3.6195183545487952e-03 -8.3369682502568449e-03 -1.6601527132808564e-02 - 10 3.2079212235368532e-04 6.8314953697639464e-04 -1.4658709900665799e-04 + 9 3.6195183545487952e-03 -8.3369682502568432e-03 -1.6601527132808564e-02 + 10 3.2079212235368521e-04 6.8314953697639464e-04 -1.4658709900665799e-04 11 -3.7785845503840996e-03 -6.5404736905947487e-03 -6.2889329470937165e-03 - 12 9.6291409057966740e-04 -6.5439203151497081e-04 -1.4918221706275551e-03 - 13 -1.3242589815117630e-03 1.6385138464187414e-03 -5.7720431286344674e-04 + 12 9.6291409057966740e-04 -6.5439203151497092e-04 -1.4918221706275551e-03 + 13 -1.3242589815117625e-03 1.6385138464187401e-03 -5.7720431286344717e-04 14 3.1480939042203030e-03 -7.0000358651570562e-03 2.4177974139595096e-03 - 15 -3.3454335023896131e-03 4.4058024755002799e-04 1.4883635219226489e-02 - 16 -1.7846013433072094e-04 -2.8806672944350730e-04 1.5882710120078808e-03 + 15 -3.3454335023896152e-03 4.4058024755002799e-04 1.4883635219226489e-02 + 16 -1.7846013433072089e-04 -2.8806672944350730e-04 1.5882710120078808e-03 17 5.7176195253866985e-04 2.6935646129835835e-04 5.3688215217051862e-04 18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04 19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03 @@ -79,4 +80,34 @@ run_vel: ! |2 27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04 28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03 29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03 +run_torque: ! |2 + 1 -6.0660818391266602e+00 1.9626142015743959e+01 3.7810315455845227e+01 + 2 3.1086627430245031e+01 3.1559922086010953e+01 3.3385905729180720e+01 + 3 2.2321864729536994e+01 9.8592747252142914e+00 1.0210115187357207e+01 + 4 -2.3120749196899688e+01 -1.5899805743706104e+00 -6.5512410473677818e+00 + 5 -1.8329210639420552e+01 5.7005263786272700e+01 9.3968307252608074e+00 + 6 -5.8025493341725245e+01 1.0466802807207529e+01 1.0911933765209140e+01 + 7 1.6893959738182637e+01 2.2082773261488860e+01 1.3985144361215289e+01 + 8 -4.5187945100859821e+01 3.0772942031362557e+01 7.6461850322358078e+00 + 9 -1.5180502321667255e+01 -3.4199898773076569e+01 4.8547447534871750e+01 + 10 1.1517719857511585e+01 7.9452374131701542e-01 -1.7119436064829323e+01 + 11 1.0442950702528758e+01 7.6816289767997219e+01 7.1166317558599355e+00 + 12 -3.5964317585734498e+00 -8.1220469491431153e+00 2.0923830245103037e+01 + 13 -2.5929181494647704e+01 -3.2833031788579881e+00 5.7968524934518165e+01 + 14 -2.0295740978463765e+01 2.5641485002706430e+00 5.0370803328630622e+01 + 15 -3.7219665122688724e+01 2.2710632544675340e+00 3.3747728711895171e+01 + 16 8.9845518011810181e+00 2.2562606948955214e+01 1.3731908367575469e+00 + 17 -1.3257834489616751e+01 1.1571932592993791e+01 -2.7222135722054990e+00 + 18 3.6797531368782984e+01 -4.8449756711271370e+01 4.6735301744348575e+01 + 19 -3.6539921027013356e+00 -1.4434974695842002e+00 2.1465476017408964e+01 + 20 5.8197218381159274e+01 -2.4226041453460791e+01 -7.2276449578839550e+00 + 21 -1.5833118978634616e+01 -1.5011099827401669e+01 2.0299638507345083e+01 + 22 -3.5901038361540287e+00 -3.6231138768557685e+01 -3.0226233062003047e+01 + 23 -8.4961498180872912e+00 3.4214654432737127e+01 -1.2845241682264085e+01 + 24 1.8945253142131943e+01 -1.5910276330193202e+01 -2.3294771297456020e+01 + 25 1.4926980431453991e+00 -8.2573776498377303e+00 -2.8232701560097244e+01 + 26 2.0312538690670358e+01 -7.8590237308018986e+00 -1.0821678612971260e+01 + 27 -1.1320545333645292e+01 -3.9980842064526570e+01 -5.1295313234694916e+01 + 28 3.6290258946306180e+00 1.8294018697218410e+00 -1.2938753473310651e+00 + 29 2.4092346285942053e+01 4.3370903825013755e+01 -2.2770854107671028e+01 ... diff --git a/unittest/force-styles/tests/fix-timestep-npt_sphere_iso.yaml b/unittest/force-styles/tests/fix-timestep-npt_sphere_iso.yaml index 8632b803f0..f3ee607578 100644 --- a/unittest/force-styles/tests/fix-timestep-npt_sphere_iso.yaml +++ b/unittest/force-styles/tests/fix-timestep-npt_sphere_iso.yaml @@ -1,7 +1,8 @@ --- -lammps_version: 17 Feb 2022 -date_generated: Fri Mar 18 22:17:59 2022 -epsilon: 2e-13 +lammps_version: 27 Jun 2024 +tags: generated +date_generated: Sun Aug 4 23:03:30 2024 +epsilon: 1e-12 skip_tests: prerequisites: ! | atom full @@ -16,9 +17,9 @@ post_commands: ! | fix test solute npt/sphere temp 50.0 ${t_target} 1.0 iso 1.0 1.0 100.0 dilate solute input_file: in.dipole natoms: 29 -global_scalar: 9.042301471806708 +global_scalar: 9.04230147180671 global_vector: ! |- - 28 0.1863641554205169 1.420148091453985 -1.1292034459301246 0.09086316406911916 1.9990627120668834 0.47615124832482786 -0.006387790127403963 -0.00558070983166458 0.0010748001531976797 -0.00023261555228169703 -0.00023292456865841747 0.0020841825580977056 -0.00023513173250148996 -0.00023642170879896256 6.332884080784521 0.28221278023295715 -0.2243960653415431 0.14027648316892322 0.39706891031681196 0.02252697627211294 -0.000934258230287154 2.0887944455121046 0.00021358500655954555 -4.6225518401838857e-05 -4.628692634326172e-05 0.0032370232941587745 4.1199960358459955e-05 4.165326165323854e-05 + 28 0.18636415542051693 1.4201480914539861 -1.1292034459301235 0.09086316406911915 1.9990627120668836 0.47615124832483197 -0.006387790127403967 -0.005580709831664581 0.0010748001531976801 -0.00023261555228169703 -0.00023292456865841747 0.0020841825580977065 -0.00023513173250148996 -0.00023642170879896256 6.332884080784522 0.28221278023295737 -0.22439606534154288 0.14027648316892316 0.3970689103168121 0.022526976272113326 -0.000934258230287154 2.0887944455121055 0.00021358500655954563 -4.6225518401838857e-05 -4.628692634326172e-05 0.003237023294158777 4.1199960358459955e-05 4.165326165323854e-05 run_pos: ! |2 1 -2.6730556919536941e-01 2.4568877649772691e+00 -1.7525449543283766e-01 2 3.1651774679036304e-01 2.9312403511996870e+00 -8.4441875599840355e-01 @@ -50,21 +51,21 @@ run_pos: ! |2 28 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00 29 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00 run_vel: ! |2 - 1 6.7245251088027887e-04 6.1138248355858786e-04 -3.7339702570044338e-04 - 2 4.4052559672891761e-03 -4.6696302057353299e-03 6.9799826311339004e-03 - 3 -8.4229974223012048e-04 1.6692222625580460e-03 -3.4811445486190135e-04 - 4 -2.3115850080186896e-03 -2.1921753106846976e-04 -6.6129202326324875e-03 + 1 6.7245251088027887e-04 6.1138248355858764e-04 -3.7339702570044338e-04 + 2 4.4052559672891761e-03 -4.6696302057353291e-03 6.9799826311339021e-03 + 3 -8.4229974223012048e-04 1.6692222625580464e-03 -3.4811445486190130e-04 + 4 -2.3115850080186900e-03 -2.1921753106847122e-04 -6.6129202326324875e-03 5 -9.9270913083732166e-03 -1.0162835960427124e-02 6.6835450876805242e-03 6 -6.3349132255598176e-05 1.1213920888471765e-03 4.3957112467583707e-04 7 -3.0550264536359436e-05 -5.7212395421602175e-04 -5.7852611868756802e-04 - 8 2.1230260290084160e-04 -5.2946150247993511e-04 6.1002092957609434e-04 - 9 3.5835237205891044e-03 -8.2976423766382163e-03 -1.6569654205811610e-02 - 10 3.2215400971380464e-04 6.7777051599916360e-04 -1.4690970683667591e-04 - 11 -3.8262569070299369e-03 -6.4899437483942309e-03 -6.0625717608142051e-03 - 12 9.6903366708958486e-04 -6.5830810892723922e-04 -1.4851103246954738e-03 - 13 -1.3051803182304389e-03 1.5782109043276430e-03 -5.7359190198993059e-04 - 14 3.1570944675627741e-03 -6.9925437658747589e-03 2.5670995049832746e-03 - 15 -3.3107454411357724e-03 5.6059336622465679e-04 1.4845717250576757e-02 + 8 2.1230260290084160e-04 -5.2946150247993511e-04 6.1002092957609445e-04 + 9 3.5835237205891039e-03 -8.2976423766382163e-03 -1.6569654205811610e-02 + 10 3.2215400971380464e-04 6.7777051599916360e-04 -1.4690970683667594e-04 + 11 -3.8262569070299374e-03 -6.4899437483942292e-03 -6.0625717608142043e-03 + 12 9.6903366708958486e-04 -6.5830810892723943e-04 -1.4851103246954738e-03 + 13 -1.3051803182304387e-03 1.5782109043276438e-03 -5.7359190198992950e-04 + 14 3.1570944675627737e-03 -6.9925437658747589e-03 2.5670995049832746e-03 + 15 -3.3107454411357724e-03 5.6059336622465647e-04 1.4845717250576757e-02 16 -1.8030723242303502e-04 -2.9205235801445917e-04 1.5828900167446096e-03 17 5.7535428047488272e-04 2.7096053960059093e-04 5.2484092395923122e-04 18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04 @@ -79,4 +80,34 @@ run_vel: ! |2 27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04 28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03 29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03 +run_torque: ! |2 + 1 -6.0554110246137771e+00 1.9847575898948492e+01 3.8198295167231464e+01 + 2 3.0670154989358359e+01 3.0869771736844150e+01 3.2281895844842595e+01 + 3 2.2350393637174943e+01 9.7433278995078823e+00 1.0139982748947251e+01 + 4 -2.2319106887091241e+01 -9.3329601970119924e-01 -6.6119344773777815e+00 + 5 -1.7362349894562058e+01 5.6916612156073434e+01 9.0140846563597901e+00 + 6 -5.6431434532037585e+01 1.0405919833939263e+01 1.1049076828983900e+01 + 7 1.8941670488698040e+01 2.1618049896982015e+01 1.4635688267029467e+01 + 8 -4.4090277831995607e+01 3.0850568334747003e+01 7.8191692458467950e+00 + 9 -1.5149678159864287e+01 -3.2837983461253856e+01 4.8126635558511659e+01 + 10 1.0555810741910328e+01 1.1981655127247099e+00 -1.6419552949860684e+01 + 11 1.0099254195449902e+01 7.7469406011570371e+01 7.5590595843916741e+00 + 12 -4.2483251972710558e+00 -8.4024364047244013e+00 2.1918595539110594e+01 + 13 -2.5823720770072828e+01 -3.6707252549051494e+00 5.7852965687528283e+01 + 14 -2.0058794195989783e+01 2.5320265646964035e+00 5.0010226620755667e+01 + 15 -3.8842882009303608e+01 1.9933563583102023e+00 3.4778718592720743e+01 + 16 8.9312102025061222e+00 2.2407003172366704e+01 1.6084415770601557e+00 + 17 -1.3673211522865074e+01 1.1862238206322800e+01 -2.7931664289026159e+00 + 18 3.6296151138160560e+01 -4.6993939548345828e+01 4.5590903859179683e+01 + 19 -3.6155019543679154e+00 -1.2708845852169000e+00 2.0736761327538751e+01 + 20 5.7510402140498073e+01 -2.4323978212522249e+01 -7.4747103035183162e+00 + 21 -1.6112751339176178e+01 -1.4572954004084757e+01 1.9901663931354502e+01 + 22 -3.2616079590092801e+00 -3.5263943061632084e+01 -2.9282541013692690e+01 + 23 -8.1241593398597960e+00 3.3321305667998743e+01 -1.2502058995490415e+01 + 24 1.8508619511691801e+01 -1.5458307619312894e+01 -2.2396963704559550e+01 + 25 3.2331692899242959e-01 -8.7719031291782219e+00 -2.9314173141348295e+01 + 26 2.0031181144490244e+01 -7.8658943239619745e+00 -1.0492820053735894e+01 + 27 -1.0257782620802805e+01 -3.9202065451935738e+01 -5.1363492997585205e+01 + 28 3.9228263689409992e+00 2.2997995161843612e+00 -1.3970420286579051e+00 + 29 2.4630674102439567e+01 4.2565916677290893e+01 -2.2691969241133958e+01 ... diff --git a/unittest/force-styles/tests/fix-timestep-npt_sphere_tri.yaml b/unittest/force-styles/tests/fix-timestep-npt_sphere_tri.yaml index 66f3aca713..b31284da57 100644 --- a/unittest/force-styles/tests/fix-timestep-npt_sphere_tri.yaml +++ b/unittest/force-styles/tests/fix-timestep-npt_sphere_tri.yaml @@ -1,6 +1,7 @@ --- -lammps_version: 17 Feb 2022 -date_generated: Fri Mar 18 22:17:59 2022 +lammps_version: 27 Jun 2024 +tags: generated +date_generated: Sun Aug 4 23:05:01 2024 epsilon: 1e-12 skip_tests: prerequisites: ! | @@ -17,57 +18,57 @@ post_commands: ! | fix test solute npt/sphere temp 50.0 ${t_target} 1.0 tri 1.0 1.0 100.0 nreset 2 input_file: in.dipole natoms: 29 -global_scalar: 12.427074202242965 +global_scalar: 12.427074202242943 global_vector: ! |- - 48 0.18732599278123133 1.4327704185774883 -1.1143503631061675 0.09281449313807297 2.0096876527033753 0.5168928407674991 -0.0025872780315617993 0.0016072198861910548 -0.017515031066905436 -0.0006359696254764761 0.003684960047314241 0.00146301403425373 -0.0021206674795813452 0.001524928850133378 -0.014917163613204762 -0.0004705411201213999 0.003272044118682296 0.001226089504575895 0.0021598960215781725 -0.0002313961526710642 -0.00023292466339283792 0.0048048560344023045 -0.0002297564102730591 -0.00023642225051889441 6.365568501757148 0.2847210975358989 -0.22144445077120087 0.1463661846389862 0.40130093870042066 0.02654691633471399 -0.0003006594610783624 -0.0003006594610783624 -0.0003006594610783624 0 0 0 0.10054042535472664 0.05198699648022517 4.974713468580746 0.004949835079329656 0.2393502397929795 0.03360778691045218 0.0004292159845383489 -4.5983198494216164e-05 -4.628694516894922e-05 0.01720422325943158 3.9337756237346446e-05 4.1653452536114995e-05 + 48 0.1873259927812314 1.4327704185774879 -1.114350363106168 0.09281449313807312 2.009687652703378 0.5168928407675007 -0.0025872780315617915 0.001607219886191058 -0.017515031066905423 -0.0006359696254764772 0.0036849600473142408 0.0014630140342537371 -0.0021206674795813353 0.001524928850133392 -0.014917163613204713 -0.0004705411201213813 0.003272044118682351 0.001226089504575921 0.0021598960215781695 -0.0002313961526710642 -0.00023292466339283792 0.004804856034402295 -0.0002297564102730591 -0.00023642225051889441 6.365568501757151 0.2847210975358988 -0.22144445077120098 0.14636618463898668 0.4013009387004217 0.02654691633471416 -0.0003006594610783624 -0.0003006594610783624 -0.0003006594610783624 0 0 0 0.1005404253547257 0.05198699648022612 4.974713468580713 0.004949835079329265 0.2393502397929875 0.03360778691045361 0.0004292159845383483 -4.5983198494216164e-05 -4.628694516894922e-05 0.017204223259431512 3.9337756237346446e-05 4.1653452536114995e-05 run_pos: ! 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| @@ -47,21 +48,21 @@ run_pos: ! |2 28 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00 29 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00 run_vel: ! |2 - 1 8.0441098013536900e-04 7.1566696890217009e-04 -4.3319530641127335e-04 - 2 4.9019924927833974e-03 -4.7801485992371362e-03 8.0763763167138545e-03 - 3 -1.0296827041707426e-03 1.9681821177098759e-03 -4.0661362502986771e-04 - 4 -2.4750904667702675e-03 -4.0142184848872351e-04 -7.4645414457473643e-03 - 5 -1.0920223377262466e-02 -1.0990650916587272e-02 7.1259821326181468e-03 + 1 8.0441098013536922e-04 7.1566696890216987e-04 -4.3319530641127346e-04 + 2 4.9019924927833974e-03 -4.7801485992371336e-03 8.0763763167138562e-03 + 3 -1.0296827041707426e-03 1.9681821177098763e-03 -4.0661362502986766e-04 + 4 -2.4750904667702675e-03 -4.0142184848872438e-04 -7.4645414457473643e-03 + 5 -1.0920223377262466e-02 -1.0990650916587274e-02 7.1259821326181451e-03 6 -9.5250936177773566e-05 1.3338845867289183e-03 5.4216231888479466e-04 7 -4.3622272484028061e-05 -6.9095838256533388e-04 -6.9347553685684493e-04 8 2.6770309186413674e-04 -6.5039173203211488e-04 6.8080720281545992e-04 9 3.9551108074098729e-03 -9.3129436730056761e-03 -1.8150317067617373e-02 - 10 3.9268045122209367e-04 7.8613414593941687e-04 -1.8443604077645880e-04 + 10 3.9268045122209367e-04 7.8613414593941687e-04 -1.8443604077645888e-04 11 -4.1884490183000996e-03 -7.1206276521598860e-03 -6.7115880881258904e-03 - 12 1.1515461519926520e-03 -7.7600056283407145e-04 -1.7352241098650581e-03 - 13 -1.2037022170798494e-03 2.1033375439546294e-03 -6.8928778601844956e-04 - 14 3.5046339401241904e-03 -8.0020522800663824e-03 2.6034033369112244e-03 - 15 -3.9825896439104579e-03 1.5687388979248248e-04 1.6410860063121452e-02 + 12 1.1515461519926524e-03 -7.7600056283407166e-04 -1.7352241098650581e-03 + 13 -1.2037022170798490e-03 2.1033375439546290e-03 -6.8928778601844891e-04 + 14 3.5046339401241904e-03 -8.0020522800663824e-03 2.6034033369112253e-03 + 15 -3.9825896439104579e-03 1.5687388979248213e-04 1.6410860063121459e-02 16 -2.1359275515571666e-04 -3.5441416299211248e-04 1.8682699034667436e-03 17 6.8808524051577229e-04 3.2653076879221409e-04 6.4078607994587312e-04 18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04 @@ -76,4 +77,34 @@ run_vel: ! 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| @@ -47,22 +48,22 @@ run_pos: ! |2 28 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00 29 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00 run_vel: ! |2 - 1 8.0473659311712108e-04 7.1569249347906293e-04 -4.3342870018006266e-04 - 2 4.8898479203602872e-03 -4.7827042023383653e-03 8.0841799193837622e-03 - 3 -1.0294756367549977e-03 1.9683076071813905e-03 -4.0617066185945003e-04 - 4 -2.4747982635460650e-03 -4.0369263662479350e-04 -7.4617063284330562e-03 + 1 8.0473659311712130e-04 7.1569249347906293e-04 -4.3342870018006266e-04 + 2 4.8898479203602872e-03 -4.7827042023383653e-03 8.0841799193837639e-03 + 3 -1.0294756367549977e-03 1.9683076071813905e-03 -4.0617066185944997e-04 + 4 -2.4747982635460650e-03 -4.0369263662479437e-04 -7.4617063284330570e-03 5 -1.0926646593906205e-02 -1.0990152085046808e-02 7.1139929395277850e-03 - 6 -9.5067271206254411e-05 1.3336935657649609e-03 5.4214461928120254e-04 + 6 -9.5067271206254411e-05 1.3336935657649609e-03 5.4214461928120232e-04 7 -4.3586025236289389e-05 -6.9109610170650215e-04 -6.9337762329437880e-04 - 8 2.6803899143798955e-04 -6.5040541267279931e-04 6.8116655292381478e-04 + 8 2.6803899143798955e-04 -6.5040541267279953e-04 6.8116655292381478e-04 9 3.9386905614672216e-03 -9.3112400668916677e-03 -1.8163977072531323e-02 - 10 3.9247060772836721e-04 7.8592522562680449e-04 -1.8488118631442108e-04 - 11 -4.1794652638823824e-03 -7.0974426331113054e-03 -6.7076698172827591e-03 - 12 1.1514884390152259e-03 -7.7558890534917975e-04 -1.7352975395072093e-03 - 13 -1.2091918935275532e-03 2.1057712474429279e-03 -6.8173220473209044e-04 - 14 3.4935556917242974e-03 -8.0116807211232828e-03 2.6013722731623324e-03 - 15 -3.9745580146274334e-03 1.4335430630175937e-04 1.6407163363653991e-02 - 16 -2.1348158583193186e-04 -3.5449321712298289e-04 1.8683099741508020e-03 + 10 3.9247060772836754e-04 7.8592522562680460e-04 -1.8488118631442121e-04 + 11 -4.1794652638823824e-03 -7.0974426331113036e-03 -6.7076698172827591e-03 + 12 1.1514884390152259e-03 -7.7558890534918008e-04 -1.7352975395072089e-03 + 13 -1.2091918935275532e-03 2.1057712474429275e-03 -6.8173220473209011e-04 + 14 3.4935556917242965e-03 -8.0116807211232863e-03 2.6013722731623328e-03 + 15 -3.9745580146274342e-03 1.4335430630175834e-04 1.6407163363653991e-02 + 16 -2.1348158583193186e-04 -3.5449321712298267e-04 1.8683099741508020e-03 17 6.8803503268433628e-04 3.2662083176268592e-04 6.4072364607846313e-04 18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04 19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03 @@ -76,4 +77,34 @@ run_vel: ! 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| atom full @@ -47,22 +48,22 @@ run_pos: ! |2 28 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00 29 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00 run_vel: ! |2 - 1 8.0473659314045311e-04 7.1569249348053788e-04 -4.3342870019477209e-04 - 2 4.8898479194970776e-03 -4.7827042025493328e-03 8.0841799198950980e-03 - 3 -1.0294756367398522e-03 1.9683076071843977e-03 -4.0617066181897172e-04 - 4 -2.4747982635401457e-03 -4.0369263670034846e-04 -7.4617063284663837e-03 + 1 8.0473659314045333e-04 7.1569249348053766e-04 -4.3342870019477209e-04 + 2 4.8898479194970793e-03 -4.7827042025493302e-03 8.0841799198950980e-03 + 3 -1.0294756367398522e-03 1.9683076071843977e-03 -4.0617066181897166e-04 + 4 -2.4747982635401457e-03 -4.0369263670034889e-04 -7.4617063284663837e-03 5 -1.0926646594371462e-02 -1.0990152084938042e-02 7.1139929386532267e-03 6 -9.5067271190104528e-05 1.3336935657507986e-03 5.4214461927831791e-04 - 7 -4.3586025231105304e-05 -6.9109610172221191e-04 -6.9337762328493019e-04 - 8 2.6803899146373794e-04 -6.5040541267551654e-04 6.8116655294853557e-04 - 9 3.9386905601377338e-03 -9.3112400666159056e-03 -1.8163977073503805e-02 - 10 3.9247060769256306e-04 7.8592522559452823e-04 -1.8488118637534633e-04 - 11 -4.1794652628278275e-03 -7.0974426301502243e-03 -6.7076698165187305e-03 - 12 1.1514884390163200e-03 -7.7558890532261431e-04 -1.7352975395074880e-03 - 13 -1.2091918941598333e-03 2.1057712476064984e-03 -6.8173220414898580e-04 - 14 3.4935556908446269e-03 -8.0116807223612977e-03 2.6013722730781614e-03 - 15 -3.9745580139864218e-03 1.4335430539960781e-04 1.6407163363297207e-02 - 16 -2.1348158581808053e-04 -3.5449321713051474e-04 1.8683099741583740e-03 + 7 -4.3586025231105277e-05 -6.9109610172221191e-04 -6.9337762328493019e-04 + 8 2.6803899146373794e-04 -6.5040541267551654e-04 6.8116655294853568e-04 + 9 3.9386905601377330e-03 -9.3112400666159056e-03 -1.8163977073503805e-02 + 10 3.9247060769256306e-04 7.8592522559452823e-04 -1.8488118637534644e-04 + 11 -4.1794652628278292e-03 -7.0974426301502243e-03 -6.7076698165187305e-03 + 12 1.1514884390163200e-03 -7.7558890532261463e-04 -1.7352975395074880e-03 + 13 -1.2091918941598333e-03 2.1057712476064989e-03 -6.8173220414898385e-04 + 14 3.4935556908446252e-03 -8.0116807223612977e-03 2.6013722730781623e-03 + 15 -3.9745580139864227e-03 1.4335430539960781e-04 1.6407163363297211e-02 + 16 -2.1348158581808055e-04 -3.5449321713051452e-04 1.8683099741583740e-03 17 6.8803503267879525e-04 3.2662083177018096e-04 6.4072364607216500e-04 18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04 19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03 @@ -76,4 +77,34 @@ run_vel: ! |2 27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04 28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03 29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03 +run_torque: ! |2 + 1 -6.1403759661120105e+00 1.9281929604003945e+01 3.7235380462726823e+01 + 2 3.0340583238669112e+01 3.0494180185350981e+01 3.1832412100312840e+01 + 3 2.1834385196767272e+01 9.5214771390078781e+00 9.9078886525247878e+00 + 4 -2.1891092272833276e+01 -9.9863963097733377e-01 -6.4457164283292316e+00 + 5 -1.7064404788489767e+01 5.5982980071959844e+01 8.8639899209375770e+00 + 6 -5.5462360529827720e+01 1.0135485098280819e+01 1.0682510065304129e+01 + 7 1.8324887095942497e+01 2.0930226045751901e+01 1.4164473026746716e+01 + 8 -4.3515896611377386e+01 3.0227947777862767e+01 7.6213564769143138e+00 + 9 -1.4836923196883752e+01 -3.2373064323798417e+01 4.7191725742262300e+01 + 10 1.0246878914465658e+01 1.3897137074834023e+00 -1.6290924121158529e+01 + 11 1.0029538892476616e+01 7.5954385909691013e+01 7.3007469972968329e+00 + 12 -4.3426796896782767e+00 -8.1001966016605333e+00 2.1257757266240482e+01 + 13 -2.5500259866998451e+01 -4.0349873895005244e+00 5.7253943535376834e+01 + 14 -1.9740783544629842e+01 2.4880810055376386e+00 4.9332890104457455e+01 + 15 -3.7858651752636511e+01 2.1350171870992058e+00 3.4131916828008087e+01 + 16 8.7293637981640515e+00 2.1899924459230121e+01 1.5797402991246403e+00 + 17 -1.3199648711378435e+01 1.1876311033096576e+01 -2.7807378203351321e+00 + 18 3.6467281704104735e+01 -4.6970689064704345e+01 4.5649671004201224e+01 + 19 -3.7489510745725738e+00 -1.0981176366359855e+00 2.0800734654432205e+01 + 20 5.7455033085797261e+01 -2.4326458010599001e+01 -7.4899387026919069e+00 + 21 -1.6206139753654561e+01 -1.4585380566496216e+01 1.9939522722180151e+01 + 22 -3.2047183087292246e+00 -3.5248879840343484e+01 -2.9237401937218184e+01 + 23 -8.1664301406545050e+00 3.3251331285361523e+01 -1.2478883646107191e+01 + 24 1.8548205926643970e+01 -1.5471259313254437e+01 -2.2359754777438564e+01 + 25 1.7957735754273969e+00 -8.1588343326224404e+00 -2.8068048031631573e+01 + 26 1.9987257689466691e+01 -7.8181391579229382e+00 -1.0516987996373377e+01 + 27 -1.0524888030911917e+01 -3.9194439307774175e+01 -5.1012481858332137e+01 + 28 3.9261232485831696e+00 2.2974819448840798e+00 -1.3982370348710909e+00 + 29 2.4614874928044500e+01 4.2553358572515293e+01 -2.2682298252282088e+01 ... diff --git a/unittest/force-styles/tests/fix-timestep-nvt_sphere.yaml b/unittest/force-styles/tests/fix-timestep-nvt_sphere.yaml index 994da49410..41f021897a 100644 --- a/unittest/force-styles/tests/fix-timestep-nvt_sphere.yaml +++ b/unittest/force-styles/tests/fix-timestep-nvt_sphere.yaml @@ -1,6 +1,7 @@ --- -lammps_version: 17 Feb 2022 -date_generated: Fri Mar 18 22:17:59 2022 +lammps_version: 27 Jun 2024 +tags: generated +date_generated: Sun Aug 4 23:11:49 2024 epsilon: 5e-14 skip_tests: prerequisites: ! | @@ -16,9 +17,9 @@ post_commands: ! | fix test solute nvt/sphere temp 50.0 ${t_target} 1.0 mtk no tchain 1 input_file: in.dipole natoms: 29 -global_scalar: 9.924697652139484 +global_scalar: 9.924697652139486 global_vector: ! |- - 4 0.437308072017019 0.3665139279582143 8.603313153695396 1.3213844984440877 + 4 0.43730807201701904 0.36651392795821436 8.603313153695398 1.3213844984440881 run_pos: ! |2 1 -2.7857754700604942e-01 2.4737788516853181e+00 -1.7257396330013031e-01 2 3.0850115944710327e-01 2.9513142622511719e+00 -8.4681556480583575e-01 @@ -50,22 +51,22 @@ run_pos: ! |2 28 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00 29 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00 run_vel: ! |2 - 1 5.2257770354932143e-04 4.7726828362807121e-04 -3.0522943208439774e-04 - 2 3.4303751874469003e-03 -4.2180945960502980e-03 5.7574961491201398e-03 - 3 -6.3573466121110811e-04 1.3140213521350942e-03 -2.7079367477976328e-04 - 4 -1.7843971684490083e-03 -1.5758975301724681e-04 -5.2242082857429824e-03 - 5 -8.2227072251703382e-03 -8.5099569970796211e-03 5.4461443188764105e-03 + 1 5.2257770354932143e-04 4.7726828362807121e-04 -3.0522943208439790e-04 + 2 3.4303751874469003e-03 -4.2180945960502972e-03 5.7574961491201398e-03 + 3 -6.3573466121110811e-04 1.3140213521350942e-03 -2.7079367477976312e-04 + 4 -1.7843971684490083e-03 -1.5758975301724708e-04 -5.2242082857429824e-03 + 5 -8.2227072251703399e-03 -8.5099569970796211e-03 5.4461443188764088e-03 6 -3.5789209403806882e-05 8.6848093647978698e-04 3.1971012031399484e-04 7 -2.0124049923183825e-05 -4.3697732547062816e-04 -4.3839548145203471e-04 8 1.5805774595943574e-04 -4.0027425549530720e-04 5.0330078142215716e-04 9 2.8822403754462040e-03 -6.8160818050074920e-03 -1.4036982183720428e-02 - 10 2.4663804309963582e-04 5.4279437979848041e-04 -1.1317926570306191e-04 - 11 -3.1643374866053924e-03 -5.2717858128617642e-03 -4.7921591091986630e-03 - 12 7.5165507333444881e-04 -5.1625440836408545e-04 -1.1731908604625759e-03 - 13 -1.4118493310107784e-03 1.1905767851418925e-03 -4.3306400341165912e-04 - 14 2.7000698448074781e-03 -5.6421006571202893e-03 2.4657183892946829e-03 - 15 -2.5296352230596542e-03 4.9931947404907107e-04 1.2186033148767308e-02 - 16 -1.5201520334258572e-04 -2.1134042562761163e-04 1.2515192941693033e-03 + 10 2.4663804309963582e-04 5.4279437979848041e-04 -1.1317926570306194e-04 + 11 -3.1643374866053928e-03 -5.2717858128617642e-03 -4.7921591091986630e-03 + 12 7.5165507333444903e-04 -5.1625440836408534e-04 -1.1731908604625759e-03 + 13 -1.4118493310107784e-03 1.1905767851418921e-03 -4.3306400341165853e-04 + 14 2.7000698448074786e-03 -5.6421006571202893e-03 2.4657183892946824e-03 + 15 -2.5296352230596559e-03 4.9931947404907074e-04 1.2186033148767310e-02 + 16 -1.5201520334258574e-04 -2.1134042562761152e-04 1.2515192941693033e-03 17 4.4810518325242042e-04 2.0606663095337982e-04 3.9041801229218036e-04 18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04 19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03 @@ -79,4 +80,34 @@ run_vel: ! |2 27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04 28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03 29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03 +run_torque: ! |2 + 1 -6.1647479505817486e+00 1.9357854481281628e+01 3.7382095469801669e+01 + 2 3.0399315613293311e+01 3.0488051135473462e+01 3.1728765947776601e+01 + 3 2.2007507947491852e+01 9.4109998472825360e+00 9.8661001086723026e+00 + 4 -2.1950531720941324e+01 -1.0737412605116079e+00 -6.4281696957501318e+00 + 5 -1.6930079491113258e+01 5.6073518561418972e+01 8.8118719638429521e+00 + 6 -5.5485763909032769e+01 1.0218557927200671e+01 1.0838895552811653e+01 + 7 1.8274326315933930e+01 2.1216280114332651e+01 1.4239716147511169e+01 + 8 -4.3381267441302278e+01 3.0143904332030072e+01 7.6018916372387642e+00 + 9 -1.4934802548271753e+01 -3.2261821345722943e+01 4.7416505231431628e+01 + 10 1.0289618520530993e+01 1.3758943483850052e+00 -1.6328406293854261e+01 + 11 1.0022735700488102e+01 7.5963128697318808e+01 7.3062507665818677e+00 + 12 -4.2090738469241007e+00 -8.1165678952507214e+00 2.1227230241477443e+01 + 13 -2.5544233766756054e+01 -3.9693193673378122e+00 5.7328310568812682e+01 + 14 -1.9554818948115717e+01 2.4625292894237067e+00 4.9365595084792723e+01 + 15 -3.7732026063957683e+01 2.3516660930031059e+00 3.4270024136423686e+01 + 16 8.6994109169845970e+00 2.1823823960601231e+01 1.5850366309435540e+00 + 17 -1.3251302305826963e+01 1.1835081351476667e+01 -2.7742173173135507e+00 + 18 3.6436604246446350e+01 -4.6921806536773992e+01 4.5605291742591788e+01 + 19 -3.7134483050033200e+00 -1.1451664296014052e+00 2.0787182552853508e+01 + 20 5.7452322820219557e+01 -2.4299279960037826e+01 -7.4670459237528863e+00 + 21 -1.6224953575653984e+01 -1.4594202239704996e+01 1.9953946153191371e+01 + 22 -3.2024997164679143e+00 -3.5228129036774767e+01 -2.9219994848442951e+01 + 23 -8.1719497151916940e+00 3.3245432738961291e+01 -1.2477031579495556e+01 + 24 1.8566283378926865e+01 -1.5480360463086017e+01 -2.2356249481261020e+01 + 25 1.7702057938310602e+00 -8.1663491932637875e+00 -2.8079286197541229e+01 + 26 1.9982234080733210e+01 -7.8123940419804336e+00 -1.0520190172157513e+01 + 27 -1.0531819764937168e+01 -3.9207117548030453e+01 -5.1024512970804658e+01 + 28 3.9143073850182430e+00 2.3112509566228780e+00 -1.3939273469717621e+00 + 29 2.4603599138901966e+01 4.2571715320386566e+01 -2.2684445980646203e+01 ... From 093490afad38fb8efaffae7919407b61974cd963 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sun, 4 Aug 2024 23:21:29 -0400 Subject: [PATCH 041/314] Update fix-timestep-nph_sphere.yaml --- .../tests/fix-timestep-nph_sphere.yaml | 71 +++++++++++++------ 1 file changed, 51 insertions(+), 20 deletions(-) diff --git a/unittest/force-styles/tests/fix-timestep-nph_sphere.yaml b/unittest/force-styles/tests/fix-timestep-nph_sphere.yaml index bd4a0129a0..40a4fc1c6e 100644 --- a/unittest/force-styles/tests/fix-timestep-nph_sphere.yaml +++ b/unittest/force-styles/tests/fix-timestep-nph_sphere.yaml @@ -1,7 +1,8 @@ --- -lammps_version: 17 Feb 2022 -date_generated: Fri Mar 18 22:17:59 2022 -epsilon: 2e-13 +lammps_version: 27 Jun 2024 +tags: generated +date_generated: Sun Aug 4 23:15:54 2024 +epsilon: 1e-12 skip_tests: prerequisites: ! | atom full @@ -16,9 +17,9 @@ post_commands: ! | fix test solute nph/sphere aniso 1.0 1.0 100.0 ptemp ${t_target} fixedpoint 0.0 0.0 0.0 couple xy input_file: in.dipole natoms: 29 -global_scalar: 2.6530736625996387 +global_scalar: 2.6530736625996396 global_vector: ! |- - 24 -0.0002936071734534549 -0.0002936071734534549 -0.009802195812217975 -0.0002295892446149488 -0.0002295892446149488 -0.009426150676164043 0.00038215586827905577 -0.0001999367873398407 -0.00019998672264189484 0.0013055190397921652 -0.00019964191319805292 -0.00019997330643321473 -0.00016957632738679295 -0.00016957632738679295 -0.00016957632738679295 0.001571221380284989 0.001571221380284989 2.6485187819688587 7.59422701888457e-05 -3.973157233782066e-05 -3.974149551450151e-05 0.0016934776411678706 3.960194290753771e-05 3.973352558103608e-05 + 24 -0.0002936071734534543 -0.0002936071734534543 -0.009802195812217977 -0.00022958924461494824 -0.00022958924461494824 -0.009426150676164044 0.00038215586827905636 -0.0001999367873398407 -0.00019998672264189484 0.0013055190397921663 -0.00019964191319805292 -0.00019997330643321473 -0.00016957632738679295 -0.00016957632738679295 -0.00016957632738679295 0.0015712213802849813 0.0015712213802849813 2.6485187819688596 7.594227018884582e-05 -3.973157233782066e-05 -3.974149551450151e-05 0.0016934776411678734 3.960194290753771e-05 3.973352558103608e-05 run_pos: ! |2 1 -2.7827104751341025e-01 2.4732379209353574e+00 -1.7098367287678773e-01 2 3.0951603206194456e-01 2.9505189917751125e+00 -8.3691694167351027e-01 @@ -50,22 +51,22 @@ run_pos: ! |2 28 -2.7398474814917915e+00 -4.0195447873597807e+00 1.5674291899980410e+00 29 -1.3104384550303312e+00 -3.5982420074671468e+00 2.2459227533114134e+00 run_vel: ! |2 - 1 8.0241784898899828e-04 7.1649810278735077e-04 -4.3254783495965662e-04 - 2 4.9920840652361133e-03 -4.7901355269901000e-03 8.0415105059913512e-03 - 3 -1.0246626622144124e-03 1.9728648029617439e-03 -4.1786270885854951e-04 - 4 -2.5514266874426881e-03 -3.8470310506856980e-04 -7.6419956671648758e-03 - 5 -1.0997203136770465e-02 -1.1100959801421185e-02 7.4710776737198633e-03 - 6 -9.6097534134826346e-05 1.3350328233459241e-03 5.6128607413785875e-04 - 7 -4.3022722269905067e-05 -6.9147676609541530e-04 -7.0822487621355530e-04 - 8 2.6656323611303379e-04 -6.4929896813388250e-04 6.8721556911616026e-04 - 9 4.0217754987332526e-03 -9.3762987441709713e-03 -1.8217220558355389e-02 - 10 3.9241017078855885e-04 7.9179015547129058e-04 -1.8323030547845367e-04 + 1 8.0241784898899828e-04 7.1649810278735066e-04 -4.3254783495965700e-04 + 2 4.9920840652361133e-03 -4.7901355269900983e-03 8.0415105059913530e-03 + 3 -1.0246626622144126e-03 1.9728648029617439e-03 -4.1786270885854935e-04 + 4 -2.5514266874426894e-03 -3.8470310506857024e-04 -7.6419956671648758e-03 + 5 -1.0997203136770467e-02 -1.1100959801421187e-02 7.4710776737198625e-03 + 6 -9.6097534134826292e-05 1.3350328233459241e-03 5.6128607413785875e-04 + 7 -4.3022722269905081e-05 -6.9147676609541530e-04 -7.0822487621355530e-04 + 8 2.6656323611303379e-04 -6.4929896813388250e-04 6.8721556911616037e-04 + 9 4.0217754987332535e-03 -9.3762987441709713e-03 -1.8217220558355389e-02 + 10 3.9241017078855896e-04 7.9179015547129069e-04 -1.8323030547845370e-04 11 -4.1986571777318281e-03 -7.2528133986728104e-03 -6.9700940876634846e-03 - 12 1.1518085352395190e-03 -7.7797212668168298e-04 -1.7491524590193149e-03 - 13 -1.1763167453607117e-03 2.1016758888847335e-03 -7.0140970399881471e-04 - 14 3.4959302252370907e-03 -8.0425729559116862e-03 2.4731781160335130e-03 - 15 -4.0163275838685742e-03 2.2205560641153996e-04 1.6595018075308821e-02 - 16 -2.0953855224036243e-04 -3.5810043463447016e-04 1.8771712621666709e-03 + 12 1.1518085352395190e-03 -7.7797212668168298e-04 -1.7491524590193151e-03 + 13 -1.1763167453607115e-03 2.1016758888847335e-03 -7.0140970399881373e-04 + 14 3.4959302252370907e-03 -8.0425729559116862e-03 2.4731781160335134e-03 + 15 -4.0163275838685760e-03 2.2205560641153996e-04 1.6595018075308821e-02 + 16 -2.0953855224036243e-04 -3.5810043463447005e-04 1.8771712621666709e-03 17 6.8683193653879806e-04 3.2771494523541197e-04 6.5315694215737502e-04 18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04 19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03 @@ -79,4 +80,34 @@ run_vel: ! |2 27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04 28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03 29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03 +run_torque: ! |2 + 1 -6.1277161704021292e+00 1.9449452655391706e+01 3.7526664376281076e+01 + 2 3.0767989688067036e+01 3.1095664573129632e+01 3.2697892011874927e+01 + 3 2.2092207761253846e+01 9.6389338768691211e+00 1.0028127498688024e+01 + 4 -2.2507178174395555e+01 -1.4197261018991352e+00 -6.4386615845757671e+00 + 5 -1.7803941502083841e+01 5.6481225018439211e+01 9.1704798140842918e+00 + 6 -5.6807841245066328e+01 1.0336633607370787e+01 1.0855422628049993e+01 + 7 1.7428760073365702e+01 2.1735188288933355e+01 1.4079824771977533e+01 + 8 -4.4582355436297512e+01 3.0450757248883821e+01 7.5829367294428769e+00 + 9 -1.5094915829787968e+01 -3.3576533301413953e+01 4.8166397377135084e+01 + 10 1.0973094347830360e+01 1.0218907002108992e+00 -1.6721347822643487e+01 + 11 1.0199558212882648e+01 7.6450610248304358e+01 7.2537880757255460e+00 + 12 -4.0506844338089891e+00 -8.0783058629913533e+00 2.1055641652117071e+01 + 13 -2.5706624333996821e+01 -3.7331353985395603e+00 5.7614346871351920e+01 + 14 -2.0102378399944961e+01 2.5390298020315729e+00 4.9962644272992485e+01 + 15 -3.7648498429414794e+01 2.0383290723231617e+00 3.3833639045692223e+01 + 16 8.8927003637482454e+00 2.2317953694806178e+01 1.5164434404993270e+00 + 17 -1.3327651474225521e+01 1.1591459940419933e+01 -2.7283321708754809e+00 + 18 3.6524766681800806e+01 -4.7816118461394638e+01 4.6213750281233303e+01 + 19 -3.6246551451623761e+00 -1.3874877124324456e+00 2.1151300943644827e+01 + 20 5.7826471881067590e+01 -2.4328702316447824e+01 -7.4041280047991904e+00 + 21 -1.5962315578441567e+01 -1.4839879129664279e+01 2.0149340395387977e+01 + 22 -3.4861177509964607e+00 -3.5697227554916346e+01 -2.9750776757149413e+01 + 23 -8.2634839072258348e+00 3.3737771191416826e+01 -1.2660276418845287e+01 + 24 1.8703854501504455e+01 -1.5645088023891809e+01 -2.2733605897829513e+01 + 25 1.5612004327982518e+00 -8.2018511111335837e+00 -2.8085016931855002e+01 + 26 2.0140400378282479e+01 -7.8754459706884248e+00 -1.0601583601036417e+01 + 27 -1.0975843760114651e+01 -3.9669607217153306e+01 -5.1221146281394347e+01 + 28 3.8358449521425966e+00 2.0130999061460240e+00 -1.3672233012382646e+00 + 29 2.4433070051020643e+01 4.2903727282924805e+01 -2.2734945786369632e+01 ... From ea6905a4b722c8e3d6f2c858cb54307f931b0e53 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sun, 4 Aug 2024 23:33:19 -0400 Subject: [PATCH 042/314] bugfix for NPH target temperature ptemp --- src/KOKKOS/fix_nh_kokkos.cpp | 21 +++++++++++++-------- 1 file changed, 13 insertions(+), 8 deletions(-) diff --git a/src/KOKKOS/fix_nh_kokkos.cpp b/src/KOKKOS/fix_nh_kokkos.cpp index 7e2d6a619e..588a8658e1 100644 --- a/src/KOKKOS/fix_nh_kokkos.cpp +++ b/src/KOKKOS/fix_nh_kokkos.cpp @@ -13,7 +13,8 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Contributing author: Stan Moore (SNL) + Contributing authors: Stan Moore (SNL) + Mitch Murphy (alphataubio@gmail.com) ------------------------------------------------------------------------- */ #include "fix_nh_kokkos.h" @@ -37,6 +38,7 @@ using namespace FixConst; static constexpr double DELTAFLIP = 0.1; static constexpr double TILTMAX = 1.5; +static constexpr double EPSILON = 1.0e-6; enum{NOBIAS,BIAS}; enum{NONE,XYZ,XY,YZ,XZ}; @@ -90,18 +92,21 @@ void FixNHKokkos::setup(int /*vflag*/) } else if (pstat_flag) { // t0 = reference temperature for masses + // set equal to either ptemp or the current temperature // cannot be done in init() b/c temperature cannot be called there // is b/c Modify::init() inits computes after fixes due to dof dependence - // guesstimate a unit-dependent t0 if actual T = 0.0 + // error if T less than 1e-6 // if it was read in from a restart file, leave it be if (t0 == 0.0) { - atomKK->sync(temperature->execution_space,temperature->datamask_read); - t0 = temperature->compute_scalar(); - atomKK->modified(temperature->execution_space,temperature->datamask_modify); - if (t0 == 0.0) { - if (strcmp(update->unit_style,"lj") == 0) t0 = 1.0; - else t0 = 300.0; + if (p_temp_flag) { + t0 = p_temp; + } else { + atomKK->sync(temperature->execution_space,temperature->datamask_read); + t0 = temperature->compute_scalar(); + atomKK->modified(temperature->execution_space,temperature->datamask_modify); + if (t0 < EPSILON) + error->all(FLERR,"Current temperature too close to zero, consider using ptemp keyword"); } } t_target = t0; From ab558fb1747aa81a2533a6a8680dc6ead560a685 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Sun, 4 Aug 2024 23:39:57 -0400 Subject: [PATCH 043/314] remove whitespace --- src/KOKKOS/fix_nh_kokkos.cpp | 1 - src/KOKKOS/fix_wall_lj93_kokkos.cpp | 2 +- src/KOKKOS/fix_wall_lj93_kokkos.h | 2 +- 3 files changed, 2 insertions(+), 3 deletions(-) diff --git a/src/KOKKOS/fix_nh_kokkos.cpp b/src/KOKKOS/fix_nh_kokkos.cpp index 588a8658e1..454b2c14dc 100644 --- a/src/KOKKOS/fix_nh_kokkos.cpp +++ b/src/KOKKOS/fix_nh_kokkos.cpp @@ -312,7 +312,6 @@ void FixNHKokkos::remap() if (mask[i] & dilate_group_bit) domainKK->x2lamda(&x(i,0), &x(i,0)); } - if (rfix.size() > 0) error->all(FLERR,"Cannot (yet) use rigid bodies with fix nh and Kokkos"); diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.cpp b/src/KOKKOS/fix_wall_lj93_kokkos.cpp index 46d08a43f4..1c817f6478 100644 --- a/src/KOKKOS/fix_wall_lj93_kokkos.cpp +++ b/src/KOKKOS/fix_wall_lj93_kokkos.cpp @@ -64,7 +64,7 @@ FixWallLJ93Kokkos::FixWallLJ93Kokkos(LAMMPS *lmp, int narg, char **a k_epsilon.template sync(); k_sigma.template sync(); k_cutoff.template sync(); - + memoryKK->create_kokkos(d_coeff1,6,"wall_lj93:coeff1"); memoryKK->create_kokkos(d_coeff2,6,"wall_lj93:coeff2"); memoryKK->create_kokkos(d_coeff3,6,"wall_lj93:coeff3"); diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.h b/src/KOKKOS/fix_wall_lj93_kokkos.h index 915dcd429a..55d4253751 100644 --- a/src/KOKKOS/fix_wall_lj93_kokkos.h +++ b/src/KOKKOS/fix_wall_lj93_kokkos.h @@ -41,7 +41,7 @@ class FixWallLJ93Kokkos : public FixWallLJ93 { void precompute(int) override; void post_force(int) override; void wall_particle(int, int, double) override; - + int m; KOKKOS_INLINE_FUNCTION From 88a32e691638c93bfec22fa7d59f5d75224484bb Mon Sep 17 00:00:00 2001 From: alphataubio Date: Mon, 5 Aug 2024 22:01:40 -0400 Subject: [PATCH 044/314] refactor domain and fix_deform for KOKKOS --- src/KOKKOS/domain_kokkos.cpp | 56 ++++- src/KOKKOS/domain_kokkos.h | 12 + src/KOKKOS/fix_deform_kokkos.cpp | 367 ++----------------------------- src/KOKKOS/fix_deform_kokkos.h | 32 +-- src/domain.cpp | 53 +++++ src/domain.h | 3 + src/fix_deform.cpp | 24 +- 7 files changed, 144 insertions(+), 403 deletions(-) diff --git a/src/KOKKOS/domain_kokkos.cpp b/src/KOKKOS/domain_kokkos.cpp index d0865c6afb..6d90c6418c 100644 --- a/src/KOKKOS/domain_kokkos.cpp +++ b/src/KOKKOS/domain_kokkos.cpp @@ -563,7 +563,6 @@ void DomainKokkos::operator()(TagDomain_image_flip, const int &i) const { void DomainKokkos::lamda2x(int n) { atomKK->sync(Device,X_MASK); - x = atomKK->k_x.view(); copymode = 1; @@ -573,6 +572,21 @@ void DomainKokkos::lamda2x(int n) atomKK->modified(Device,X_MASK); } +void DomainKokkos::lamda2x(int n, int groupbit_in) +{ + atomKK->sync(Device,X_MASK); + x = atomKK->k_x.view(); + mask = atomKK->k_mask.view(); + mask = atomKK->k_mask.view(); + groupbit = groupbit_in; + + copymode = 1; + Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this); + copymode = 0; + + atomKK->modified(Device,X_MASK); +} + KOKKOS_INLINE_FUNCTION void DomainKokkos::operator()(TagDomain_lamda2x, const int &i) const { const double xi1 = x(i,1); @@ -582,6 +596,17 @@ void DomainKokkos::operator()(TagDomain_lamda2x, const int &i) const { x(i,2) = h[2]*xi2 + boxlo[2]; } +KOKKOS_INLINE_FUNCTION +void DomainKokkos::operator()(TagDomain_lamda2x_group, const int &i) const { + if (mask[i] & groupbit) { + const double xi1 = x(i,1); + const double xi2 = x(i,2); + x(i,0) = h[0]*x(i,0) + h[5]*xi1 + h[4]*xi2 + boxlo[0]; + x(i,1) = h[1]*xi1 + h[3]*xi2 + boxlo[1]; + x(i,2) = h[2]*xi2 + boxlo[2]; + } +} + /* ---------------------------------------------------------------------- convert box coords to triclinic 0-1 lamda coords for all N atoms lamda = H^-1 (x - x0) @@ -590,7 +615,6 @@ void DomainKokkos::operator()(TagDomain_lamda2x, const int &i) const { void DomainKokkos::x2lamda(int n) { atomKK->sync(Device,X_MASK); - x = atomKK->k_x.view(); copymode = 1; @@ -600,6 +624,20 @@ void DomainKokkos::x2lamda(int n) atomKK->modified(Device,X_MASK); } +void DomainKokkos::x2lamda(int n, int groupbit_in) +{ + atomKK->sync(Device,X_MASK); + x = atomKK->k_x.view(); + mask = atomKK->k_mask.view(); + groupbit = groupbit_in; + + copymode = 1; + Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this); + copymode = 0; + + atomKK->modified(Device,X_MASK); +} + KOKKOS_INLINE_FUNCTION void DomainKokkos::operator()(TagDomain_x2lamda, const int &i) const { F_FLOAT delta[3]; @@ -612,3 +650,17 @@ void DomainKokkos::operator()(TagDomain_x2lamda, const int &i) const { x(i,2) = h_inv[2]*delta[2]; } +KOKKOS_INLINE_FUNCTION +void DomainKokkos::operator()(TagDomain_x2lamda_group, const int &i) const { + if (mask[i] & groupbit) { + F_FLOAT delta[3]; + delta[0] = x(i,0) - boxlo[0]; + delta[1] = x(i,1) - boxlo[1]; + delta[2] = x(i,2) - boxlo[2]; + + x(i,0) = h_inv[0]*delta[0] + h_inv[5]*delta[1] + h_inv[4]*delta[2]; + x(i,1) = h_inv[1]*delta[1] + h_inv[3]*delta[2]; + x(i,2) = h_inv[2]*delta[2]; + } +} + diff --git a/src/KOKKOS/domain_kokkos.h b/src/KOKKOS/domain_kokkos.h index 1693424d34..32e3615405 100644 --- a/src/KOKKOS/domain_kokkos.h +++ b/src/KOKKOS/domain_kokkos.h @@ -24,7 +24,9 @@ namespace LAMMPS_NS { struct TagDomain_remap_all{}; struct TagDomain_image_flip{}; struct TagDomain_lamda2x{}; +struct TagDomain_lamda2x_group{}; struct TagDomain_x2lamda{}; +struct TagDomain_x2lamda_group{}; class DomainKokkos : public Domain { public: @@ -35,7 +37,9 @@ class DomainKokkos : public Domain { void remap_all(); void image_flip(int, int, int); void x2lamda(int) override; + void x2lamda(int,int) override; void lamda2x(int) override; + void lamda2x(int,int) override; // forward remaining x2lamda() and lambda2x() variants to parent class void x2lamda(double *a, double *b) override { Domain::x2lamda(a,b); } void lamda2x(double *a, double *b) override { Domain::lamda2x(a,b); } @@ -54,18 +58,26 @@ class DomainKokkos : public Domain { KOKKOS_INLINE_FUNCTION void operator()(TagDomain_lamda2x, const int&) const; + KOKKOS_INLINE_FUNCTION + void operator()(TagDomain_lamda2x_group, const int&) const; + KOKKOS_INLINE_FUNCTION void operator()(TagDomain_x2lamda, const int&) const; + KOKKOS_INLINE_FUNCTION + void operator()(TagDomain_x2lamda_group, const int&) const; + static KOKKOS_INLINE_FUNCTION Few unmap(Few prd, Few h, int triclinic, Few x, imageint image); private: + int groupbit; double lo[3],hi[3],period[3]; int n_flip, m_flip, p_flip; ArrayTypes::t_x_array x; ArrayTypes::t_imageint_1d image; + ArrayTypes::t_int_1d mask; }; KOKKOS_INLINE_FUNCTION diff --git a/src/KOKKOS/fix_deform_kokkos.cpp b/src/KOKKOS/fix_deform_kokkos.cpp index eb080eefe5..c676d3f26d 100644 --- a/src/KOKKOS/fix_deform_kokkos.cpp +++ b/src/KOKKOS/fix_deform_kokkos.cpp @@ -13,7 +13,8 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Contributing author: Mitch Murphy (alphataubio@gmail.com) + Contributing author: Pieter in 't Veld (SNL) + Refactoring (2024/08): Mitch Murphy (alphataubio@gmail.com) ------------------------------------------------------------------------- */ #include "fix_deform_kokkos.h" @@ -26,7 +27,6 @@ #include "irregular.h" #include "kspace.h" #include "math_const.h" -#include "memory_kokkos.h" #include "modify.h" #include "update.h" #include "variable.h" @@ -37,38 +37,16 @@ using namespace LAMMPS_NS; using namespace FixConst; using namespace MathConst; +enum{NONE=0,FINAL,DELTA,SCALE,VEL,ERATE,TRATE,VOLUME,WIGGLE,VARIABLE}; +enum{ONE_FROM_ONE,ONE_FROM_TWO,TWO_FROM_ONE}; + /* ---------------------------------------------------------------------- */ -template -FixDeformKokkos::FixDeformKokkos(LAMMPS *lmp, int narg, char **arg) : FixDeform(lmp, narg, arg) +FixDeformKokkos::FixDeformKokkos(LAMMPS *lmp, int narg, char **arg) : FixDeform(lmp, narg, arg) { kokkosable = 1; - atomKK = (AtomKokkos *) atom; - domainKK = (DomainKokkos *) domain; - execution_space = ExecutionSpaceFromDevice::space; - datamask_read = EMPTY_MASK; datamask_modify = EMPTY_MASK; - - memoryKK->create_kokkos(k_set,6,"fix_deform:set"); - d_set = k_set.template view(); -} - -template -FixDeformKokkos::~FixDeformKokkos() -{ - if (copymode) return; - memoryKK->destroy_kokkos(k_set,set); -} - - -template -void FixDeformKokkos::init() -{ - FixDeform::init(); - memcpy((void *)k_set.h_view.data(), (void *)set, sizeof(Set)*6); - k_set.template modify(); - k_set.template sync(); } /* ---------------------------------------------------------------------- @@ -81,335 +59,18 @@ void FixDeformKokkos::init() image flags to new values, making eqs in doc of Domain:image_flip incorrect ------------------------------------------------------------------------- */ -template -void FixDeformKokkos::pre_exchange() +void FixDeformKokkos::pre_exchange() { - if (flip == 0) return; - - domainKK->yz = d_set[3].tilt_target = d_set[3].tilt_flip; - domainKK->xz = d_set[4].tilt_target = d_set[4].tilt_flip; - domainKK->xy = d_set[5].tilt_target = d_set[5].tilt_flip; - domainKK->set_global_box(); - domainKK->set_local_box(); - - domainKK->image_flip(flipxy, flipxz, flipyz); - - // FIXME: just replace with domainKK->remap_all(), is this correct ? - //double **x = atom->x; - //imageint *image = atom->image; - //int nlocal = atom->nlocal; - //for (int i = 0; i < nlocal; i++) domain->remap(x[i],image[i]); - //domain->x2lamda(atom->nlocal); - //irregular->migrate_atoms(); - //domain->lamda2x(atom->nlocal); - domainKK->remap_all(); - - flip = 0; + atomKK->sync(Host,ALL_MASK); + FixDeform::pre_exchange(); + atomKK->modified(Host,ALL_MASK); } /* ---------------------------------------------------------------------- */ -template -void FixDeformKokkos::end_of_step() +void FixDeformKokkos::end_of_step() { - // wrap variable evaluations with clear/add - - if (varflag) modify->clearstep_compute(); - - // set new box size for strain-based dims - - apply_strain(); - - // set new box size for VOLUME dims that are linked to other dims - // NOTE: still need to set h_rate for these dims - - apply_volume(); - - if (varflag) modify->addstep_compute(update->ntimestep + nevery); - - update_domain(); - - // redo KSpace coeffs since box has changed - - if (kspace_flag) force->kspace->setup(); + atomKK->sync(Host,ALL_MASK); + FixDeform::end_of_step(); + atomKK->modified(Host,ALL_MASK); } - -/* ---------------------------------------------------------------------- - apply strain controls -------------------------------------------------------------------------- */ - -template -KOKKOS_INLINE_FUNCTION -void FixDeformKokkos::apply_strain() -{ - // for NONE, target is current box size - // for TRATE, set target directly based on current time, also set h_rate - // for WIGGLE, set target directly based on current time, also set h_rate - // for VARIABLE, set target directly via variable eval, also set h_rate - // for others except VOLUME, target is linear value between start and stop - - double delta = update->ntimestep - update->beginstep; - if (delta != 0.0) delta /= update->endstep - update->beginstep; - - for (int i = 0; i < 3; i++) { - if (d_set[i].style == NONE) { - d_set[i].lo_target = domainKK->boxlo[i]; - d_set[i].hi_target = domainKK->boxhi[i]; - } else if (d_set[i].style == TRATE) { - double delt = (update->ntimestep - update->beginstep) * update->dt; - double shift = 0.5 * ((d_set[i].hi_start - d_set[i].lo_start) * exp(d_set[i].rate * delt)); - d_set[i].lo_target = 0.5 * (d_set[i].lo_start + d_set[i].hi_start) - shift; - d_set[i].hi_target = 0.5 * (d_set[i].lo_start + d_set[i].hi_start) + shift; - h_rate[i] = d_set[i].rate * domainKK->h[i]; - h_ratelo[i] = -0.5 * h_rate[i]; - } else if (d_set[i].style == WIGGLE) { - double delt = (update->ntimestep - update->beginstep) * update->dt; - double shift = 0.5 * d_set[i].amplitude * sin(MY_2PI * delt / d_set[i].tperiod); - d_set[i].lo_target = d_set[i].lo_start - shift; - d_set[i].hi_target = d_set[i].hi_start + shift; - h_rate[i] = MY_2PI / d_set[i].tperiod * d_set[i].amplitude * - cos(MY_2PI * delt / d_set[i].tperiod); - h_ratelo[i] = -0.5 * h_rate[i]; - } else if (d_set[i].style == VARIABLE) { - double del = input->variable->compute_equal(d_set[i].hvar); - d_set[i].lo_target = d_set[i].lo_start - 0.5 * del; - d_set[i].hi_target = d_set[i].hi_start + 0.5 * del; - h_rate[i] = input->variable->compute_equal(d_set[i].hratevar); - h_ratelo[i] = -0.5 * h_rate[i]; - } else if (d_set[i].style == FINAL || d_set[i].style == DELTA || d_set[i].style == SCALE || - d_set[i].style == VEL || d_set[i].style == ERATE) { - d_set[i].lo_target = d_set[i].lo_start + delta * (d_set[i].lo_stop - d_set[i].lo_start); - d_set[i].hi_target = d_set[i].hi_start + delta * (d_set[i].hi_stop - d_set[i].hi_start); - } - } - - // for triclinic, set new box shape - // for NONE, target is current tilt - // for TRATE, set target directly based on current time. also set h_rate - // for WIGGLE, set target directly based on current time. also set h_rate - // for VARIABLE, set target directly via variable eval. also set h_rate - // for other styles, target is linear value between start and stop values - - if (triclinic) { - for (int i = 3; i < 6; i++) { - if (d_set[i].style == NONE) { - if (i == 5) d_set[i].tilt_target = domainKK->xy; - else if (i == 4) d_set[i].tilt_target = domainKK->xz; - else if (i == 3) d_set[i].tilt_target = domainKK->yz; - } else if (d_set[i].style == TRATE) { - double delt = (update->ntimestep - update->beginstep) * update->dt; - d_set[i].tilt_target = d_set[i].tilt_start * exp(d_set[i].rate * delt); - h_rate[i] = d_set[i].rate * domainKK->h[i]; - } else if (d_set[i].style == WIGGLE) { - double delt = (update->ntimestep - update->beginstep) * update->dt; - d_set[i].tilt_target = d_set[i].tilt_start + - d_set[i].amplitude * sin(MY_2PI * delt / d_set[i].tperiod); - h_rate[i] = MY_2PI / d_set[i].tperiod * d_set[i].amplitude * - cos(MY_2PI * delt / d_set[i].tperiod); - } else if (d_set[i].style == VARIABLE) { - double delta_tilt = input->variable->compute_equal(d_set[i].hvar); - d_set[i].tilt_target = d_set[i].tilt_start + delta_tilt; - h_rate[i] = input->variable->compute_equal(d_set[i].hratevar); - } else { - d_set[i].tilt_target = d_set[i].tilt_start + delta * (d_set[i].tilt_stop - d_set[i].tilt_start); - } - } - } -} - -/* ---------------------------------------------------------------------- - apply volume controls -------------------------------------------------------------------------- */ - -template -KOKKOS_INLINE_FUNCTION -void FixDeformKokkos::apply_volume() -{ - for (int i = 0; i < 3; i++) { - if (d_set[i].style != VOLUME) continue; - - int dynamic1 = d_set[i].dynamic1; - int dynamic2 = d_set[i].dynamic2; - int fixed = d_set[i].fixed; - double v0 = d_set[i].vol_start; - double shift = 0.0; - - if (d_set[i].substyle == ONE_FROM_ONE) { - shift = 0.5 * (v0 / (d_set[dynamic1].hi_target - d_set[dynamic1].lo_target) / - (d_set[fixed].hi_start - d_set[fixed].lo_start)); - } else if (d_set[i].substyle == ONE_FROM_TWO) { - shift = 0.5 * (v0 / (d_set[dynamic1].hi_target - d_set[dynamic1].lo_target) / - (d_set[dynamic2].hi_target - d_set[dynamic2].lo_target)); - } else if (d_set[i].substyle == TWO_FROM_ONE) { - shift = 0.5 * sqrt(v0 * (d_set[i].hi_start - d_set[i].lo_start) / - (d_set[dynamic1].hi_target - d_set[dynamic1].lo_target) / - (d_set[fixed].hi_start - d_set[fixed].lo_start)); - } - - h_rate[i] = (2.0 * shift / (domainKK->boxhi[i] - domainKK->boxlo[i]) - 1.0) / update->dt; - h_ratelo[i] = -0.5 * h_rate[i]; - - d_set[i].lo_target = 0.5 * (d_set[i].lo_start + d_set[i].hi_start) - shift; - d_set[i].hi_target = 0.5 * (d_set[i].lo_start + d_set[i].hi_start) + shift; - } -} - -/* ---------------------------------------------------------------------- - Update box domain -------------------------------------------------------------------------- */ - -template -KOKKOS_INLINE_FUNCTION -void FixDeformKokkos::update_domain() -{ - // tilt_target can be large positive or large negative value - // add/subtract box lengths until tilt_target is closest to current value - - if (triclinic) { - double *h = domainKK->h; - for (int i = 3; i < 6; i++) { - int idenom = 0; - if (i == 5) idenom = 0; - else if (i == 4) idenom = 0; - else if (i == 3) idenom = 1; - double denom = d_set[idenom].hi_target - d_set[idenom].lo_target; - - double current = h[i] / h[idenom]; - - while (d_set[i].tilt_target / denom - current > 0.0) - d_set[i].tilt_target -= denom; - while (d_set[i].tilt_target / denom - current < 0.0) - d_set[i].tilt_target += denom; - if (fabs(d_set[i].tilt_target / denom - 1.0 - current) < - fabs(d_set[i].tilt_target / denom - current)) - d_set[i].tilt_target -= denom; - } - } - - // if any tilt ratios exceed 0.5, set flip = 1 and compute new tilt values - // do not flip in x or y if non-periodic (can tilt but not flip) - // this is b/c the box length would be changed (dramatically) by flip - // if yz tilt exceeded, adjust C vector by one B vector - // if xz tilt exceeded, adjust C vector by one A vector - // if xy tilt exceeded, adjust B vector by one A vector - // check yz first since it may change xz, then xz check comes after - // flip is performed on next timestep, before reneighboring in pre-exchange() - - if (triclinic && flipflag) { - double xprd = d_set[0].hi_target - d_set[0].lo_target; - double yprd = d_set[1].hi_target - d_set[1].lo_target; - double xprdinv = 1.0 / xprd; - double yprdinv = 1.0 / yprd; - if (d_set[3].tilt_target * yprdinv < -0.5 || - d_set[3].tilt_target * yprdinv > 0.5 || - d_set[4].tilt_target * xprdinv < -0.5 || - d_set[4].tilt_target * xprdinv > 0.5 || - d_set[5].tilt_target * xprdinv < -0.5 || - d_set[5].tilt_target * xprdinv > 0.5) { - d_set[3].tilt_flip = d_set[3].tilt_target; - d_set[4].tilt_flip = d_set[4].tilt_target; - d_set[5].tilt_flip = d_set[5].tilt_target; - - flipxy = flipxz = flipyz = 0; - - if (domainKK->yperiodic) { - if (d_set[3].tilt_flip * yprdinv < -0.5) { - d_set[3].tilt_flip += yprd; - d_set[4].tilt_flip += d_set[5].tilt_flip; - flipyz = 1; - } else if (d_set[3].tilt_flip * yprdinv > 0.5) { - d_set[3].tilt_flip -= yprd; - d_set[4].tilt_flip -= d_set[5].tilt_flip; - flipyz = -1; - } - } - if (domainKK->xperiodic) { - if (d_set[4].tilt_flip * xprdinv < -0.5) { - d_set[4].tilt_flip += xprd; - flipxz = 1; - } - if (d_set[4].tilt_flip * xprdinv > 0.5) { - d_set[4].tilt_flip -= xprd; - flipxz = -1; - } - if (d_set[5].tilt_flip * xprdinv < -0.5) { - d_set[5].tilt_flip += xprd; - flipxy = 1; - } - if (d_set[5].tilt_flip * xprdinv > 0.5) { - d_set[5].tilt_flip -= xprd; - flipxy = -1; - } - } - - flip = 0; - if (flipxy || flipxz || flipyz) flip = 1; - if (flip) next_reneighbor = update->ntimestep + 1; - } - } - - // convert atoms and rigid bodies to lamda coords - - if (remapflag == Domain::X_REMAP) { - atomKK->sync(execution_space, X_MASK | MASK_MASK ); - d_x = atomKK->k_x.template view(); - d_mask = atomKK->k_mask.template view(); - int nlocal = atomKK->nlocal; - - for (int i = 0; i < nlocal; i++) - if (d_mask(i) & groupbit) - domainKK->x2lamda(&d_x(i,0), &d_x(i,0)); - - for (auto &ifix : rfix) - ifix->deform(0); - } - - // reset global and local box to new size/shape - // only if deform fix is controlling the dimension - - if (dimflag[0]) { - domainKK->boxlo[0] = d_set[0].lo_target; - domainKK->boxhi[0] = d_set[0].hi_target; - } - if (dimflag[1]) { - domainKK->boxlo[1] = d_set[1].lo_target; - domainKK->boxhi[1] = d_set[1].hi_target; - } - if (dimflag[2]) { - domainKK->boxlo[2] = d_set[2].lo_target; - domainKK->boxhi[2] = d_set[2].hi_target; - } - if (triclinic) { - if (dimflag[3]) domainKK->yz = d_set[3].tilt_target; - if (dimflag[4]) domainKK->xz = d_set[4].tilt_target; - if (dimflag[5]) domainKK->xy = d_set[5].tilt_target; - } - - domainKK->set_global_box(); - domainKK->set_local_box(); - - // convert atoms and rigid bodies back to box coords - - if (remapflag == Domain::X_REMAP) { - atomKK->sync(execution_space, X_MASK | MASK_MASK ); - d_x = atomKK->k_x.template view(); - d_mask = atomKK->k_mask.template view(); - int nlocal = atomKK->nlocal; - - for (int i = 0; i < nlocal; i++) - if (d_mask(i) & groupbit) - domainKK->lamda2x(&d_x(i,0), &d_x(i,0)); - - for (auto &ifix : rfix) - ifix->deform(1); - } -} - - -namespace LAMMPS_NS { -template class FixDeformKokkos; -#ifdef LMP_KOKKOS_GPU -template class FixDeformKokkos; -#endif -} - diff --git a/src/KOKKOS/fix_deform_kokkos.h b/src/KOKKOS/fix_deform_kokkos.h index 184f1d0b07..81d5dae449 100644 --- a/src/KOKKOS/fix_deform_kokkos.h +++ b/src/KOKKOS/fix_deform_kokkos.h @@ -13,9 +13,9 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(deform/kk,FixDeformKokkos); -FixStyle(deform/kk/device,FixDeformKokkos); -FixStyle(deform/kk/host,FixDeformKokkos); +FixStyle(deform/kk,FixDeformKokkos); +FixStyle(deform/kk/device,FixDeformKokkos); +FixStyle(deform/kk/host,FixDeformKokkos); // clang-format on #else @@ -24,40 +24,16 @@ FixStyle(deform/kk/host,FixDeformKokkos); #define LMP_FIX_DEFORM_KOKKOS_H #include "fix_deform.h" -#include "kokkos_type.h" namespace LAMMPS_NS { -template class FixDeformKokkos : public FixDeform { public: - typedef DeviceType device_type; - typedef ArrayTypes AT; - FixDeformKokkos(class LAMMPS *, int, char **); - ~FixDeformKokkos(); - void init() override; void pre_exchange() override; void end_of_step() override; - - private: - class DomainKokkos *domainKK; - - typename AT::t_x_array d_x; - typename AT::t_int_1d d_mask; - - Kokkos::DualView k_set; - Kokkos::View d_set; - - KOKKOS_INLINE_FUNCTION - void virtual apply_volume(); - - KOKKOS_INLINE_FUNCTION - void apply_strain(); - - KOKKOS_INLINE_FUNCTION - void update_domain(); + }; } diff --git a/src/domain.cpp b/src/domain.cpp index db7533f21a..419091775a 100644 --- a/src/domain.cpp +++ b/src/domain.cpp @@ -1663,6 +1663,27 @@ void Domain::remap(double *x) if (triclinic) lamda2x(coord,x); } +/* ---------------------------------------------------------------------- + remap all points into the periodic box no matter how far away + adjust 3 image flags encoded in image accordingly + resulting coord must satisfy lo <= coord < hi + MAX is important since coord - prd < lo can happen when coord = hi + for triclinic, point is converted to lamda coords (0-1) before doing remap + image = 10 bits for each dimension + increment/decrement in wrap-around fashion +------------------------------------------------------------------------- */ + +void Domain::remap_all() +{ + double **x = atom->x; + imageint *image = atom->image; + int nlocal = atom->nlocal; + + if (triclinic) x2lamda(nlocal); + for (int i = 0; i < nlocal; i++) remap(x[i],image[i]); + if (triclinic) lamda2x(nlocal); +} + /* ---------------------------------------------------------------------- remap xnew to be within half box length of xold do it directly, not iteratively, in case is far away @@ -2188,6 +2209,19 @@ void Domain::lamda2x(int n) } } +void Domain::lamda2x(int n, int groupbit) +{ + double **x = atom->x; + int *mask = atom->mask; + + for (int i = 0; i < n; i++) + if (mask[i] & groupbit) { + x[i][0] = h[0]*x[i][0] + h[5]*x[i][1] + h[4]*x[i][2] + boxlo[0]; + x[i][1] = h[1]*x[i][1] + h[3]*x[i][2] + boxlo[1]; + x[i][2] = h[2]*x[i][2] + boxlo[2]; + } +} + /* ---------------------------------------------------------------------- convert box coords to triclinic 0-1 lamda coords for all N atoms lamda = H^-1 (x - x0) @@ -2209,6 +2243,25 @@ void Domain::x2lamda(int n) } } +void Domain::x2lamda(int n, int groupbit) +{ + double delta[3]; + double **x = atom->x; + int *mask = atom->mask; + + for (int i = 0; i < n; i++) + if (mask[i] & groupbit) { + delta[0] = x[i][0] - boxlo[0]; + delta[1] = x[i][1] - boxlo[1]; + delta[2] = x[i][2] - boxlo[2]; + + x[i][0] = h_inv[0]*delta[0] + h_inv[5]*delta[1] + h_inv[4]*delta[2]; + x[i][1] = h_inv[1]*delta[1] + h_inv[3]*delta[2]; + x[i][2] = h_inv[2]*delta[2]; + } + +} + /* ---------------------------------------------------------------------- convert triclinic 0-1 lamda coords to box coords for one atom x = H lamda + x0; diff --git a/src/domain.h b/src/domain.h index 6479bd8d44..170156664f 100644 --- a/src/domain.h +++ b/src/domain.h @@ -136,6 +136,7 @@ class Domain : protected Pointers { void closest_image(const double *const, const double *const, double *const); void remap(double *, imageint &); void remap(double *); + void remap_all(); void remap_near(double *, double *); void unmap_inv(double *x, imageint); void unmap(double *, imageint); @@ -166,7 +167,9 @@ class Domain : protected Pointers { void boundary_string(char *); virtual void lamda2x(int); + virtual void lamda2x(int, int); virtual void x2lamda(int); + virtual void x2lamda(int, int); virtual void lamda2x(double *, double *); virtual void x2lamda(double *, double *); int inside(double *); diff --git a/src/fix_deform.cpp b/src/fix_deform.cpp index 135d7176e6..bc1c26ccff 100644 --- a/src/fix_deform.cpp +++ b/src/fix_deform.cpp @@ -648,12 +648,8 @@ void FixDeform::pre_exchange() domain->set_local_box(); domain->image_flip(flipxy, flipxz, flipyz); - - double **x = atom->x; - imageint *image = atom->image; - int nlocal = atom->nlocal; - for (int i = 0; i < nlocal; i++) domain->remap(x[i],image[i]); - + domain->remap_all(); + domain->x2lamda(atom->nlocal); irregular->migrate_atoms(); domain->lamda2x(atom->nlocal); @@ -898,13 +894,7 @@ void FixDeform::update_domain() // convert atoms and rigid bodies to lamda coords if (remapflag == Domain::X_REMAP) { - double **x = atom->x; - int *mask = atom->mask; - int nlocal = atom->nlocal; - - for (int i = 0; i < nlocal; i++) - if (mask[i] & groupbit) - domain->x2lamda(x[i], x[i]); + domain->x2lamda(atom->nlocal, groupbit); for (auto &ifix : rfix) ifix->deform(0); @@ -937,13 +927,7 @@ void FixDeform::update_domain() // convert atoms and rigid bodies back to box coords if (remapflag == Domain::X_REMAP) { - double **x = atom->x; - int *mask = atom->mask; - int nlocal = atom->nlocal; - - for (int i = 0; i < nlocal; i++) - if (mask[i] & groupbit) - domain->lamda2x(x[i], x[i]); + domain->lamda2x(atom->nlocal, groupbit); for (auto &ifix : rfix) ifix->deform(1); From f73a7bca5f2a54deeec1c4f614ff57f5426ba7f5 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Mon, 5 Aug 2024 22:10:05 -0400 Subject: [PATCH 045/314] "Not necessary, the variable is the same." --- src/KOKKOS/fix_nh_kokkos.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/KOKKOS/fix_nh_kokkos.cpp b/src/KOKKOS/fix_nh_kokkos.cpp index 454b2c14dc..b3614488b5 100644 --- a/src/KOKKOS/fix_nh_kokkos.cpp +++ b/src/KOKKOS/fix_nh_kokkos.cpp @@ -295,7 +295,7 @@ void FixNHKokkos::remap() double oldlo,oldhi; double expfac; - int nlocal = atomKK->nlocal; + int nlocal = atom->nlocal; double *h = domain->h; // omega is not used, except for book-keeping From cac6b5dc02afcff7b42c96a90cf829a4da537a2a Mon Sep 17 00:00:00 2001 From: alphataubio Date: Tue, 6 Aug 2024 00:43:07 -0400 Subject: [PATCH 046/314] bugfix for gpu and simplify by replacing functor with operator() --- src/KOKKOS/fix_wall_lj93_kokkos.cpp | 173 +++++++++------------------- src/KOKKOS/fix_wall_lj93_kokkos.h | 45 ++------ src/fix_wall.cpp | 3 - src/fix_wall.h | 2 +- 4 files changed, 61 insertions(+), 162 deletions(-) diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.cpp b/src/KOKKOS/fix_wall_lj93_kokkos.cpp index 1c817f6478..8dabaa8bf2 100644 --- a/src/KOKKOS/fix_wall_lj93_kokkos.cpp +++ b/src/KOKKOS/fix_wall_lj93_kokkos.cpp @@ -22,14 +22,11 @@ #include "atom_kokkos.h" #include "error.h" #include "input.h" -#include "math_special.h" #include "memory_kokkos.h" -#include "modify_kokkos.h" -#include "variable.h" -#include "update.h" + +#include using namespace LAMMPS_NS; -using MathSpecial::powint; /* ---------------------------------------------------------------------- */ @@ -43,37 +40,19 @@ FixWallLJ93Kokkos::FixWallLJ93Kokkos(LAMMPS *lmp, int narg, char **a datamask_read = X_MASK | V_MASK | MASK_MASK; datamask_modify = F_MASK; - memoryKK->create_kokkos(k_epsilon,6,"wall_lj93:epsilon"); - memoryKK->create_kokkos(k_sigma,6,"wall_lj93:sigma"); memoryKK->create_kokkos(k_cutoff,6,"wall_lj93:cutoff"); + memoryKK->create_kokkos(k_coeff1,6,"wall_lj93:coeff1"); + memoryKK->create_kokkos(k_coeff2,6,"wall_lj93:coeff2"); + memoryKK->create_kokkos(k_coeff3,6,"wall_lj93:coeff3"); + memoryKK->create_kokkos(k_coeff4,6,"wall_lj93:coeff4"); + memoryKK->create_kokkos(k_offset,6,"wall_lj93:offset"); - d_epsilon = k_epsilon.template view(); - d_sigma = k_sigma.template view(); d_cutoff = k_cutoff.template view(); - - for( int i=0 ; i<6 ; i++ ) { - k_epsilon.h_view(i) = epsilon[i]; - k_sigma.h_view(i) = sigma[i]; - k_cutoff.h_view(i) = cutoff[i]; - } - - k_epsilon.template modify(); - k_sigma.template modify(); - k_cutoff.template modify(); - - k_epsilon.template sync(); - k_sigma.template sync(); - k_cutoff.template sync(); - - memoryKK->create_kokkos(d_coeff1,6,"wall_lj93:coeff1"); - memoryKK->create_kokkos(d_coeff2,6,"wall_lj93:coeff2"); - memoryKK->create_kokkos(d_coeff3,6,"wall_lj93:coeff3"); - memoryKK->create_kokkos(d_coeff4,6,"wall_lj93:coeff4"); - memoryKK->create_kokkos(d_offset,6,"wall_lj93:offset"); - - memoryKK->create_kokkos(k_ewall,ewall,7,"wall_lj93:ewall"); - d_ewall = k_ewall.template view(); - + d_coeff1 = k_coeff1.template view(); + d_coeff2 = k_coeff2.template view(); + d_coeff3 = k_coeff3.template view(); + d_coeff4 = k_coeff4.template view(); + d_offset = k_offset.template view(); } template @@ -81,19 +60,13 @@ FixWallLJ93Kokkos::~FixWallLJ93Kokkos() { if (copymode) return; - memoryKK->destroy_kokkos(k_epsilon); - memoryKK->destroy_kokkos(k_sigma); memoryKK->destroy_kokkos(k_cutoff); - - memoryKK->destroy_kokkos(d_coeff1); - memoryKK->destroy_kokkos(d_coeff2); - memoryKK->destroy_kokkos(d_coeff3); - memoryKK->destroy_kokkos(d_coeff4); - memoryKK->destroy_kokkos(d_offset); - + memoryKK->destroy_kokkos(k_coeff1); + memoryKK->destroy_kokkos(k_coeff2); + memoryKK->destroy_kokkos(k_coeff3); + memoryKK->destroy_kokkos(k_coeff4); + memoryKK->destroy_kokkos(k_offset); memoryKK->destroy_kokkos(k_vatom,vatom); - memoryKK->destroy_kokkos(k_ewall,ewall); - } /* ---------------------------------------------------------------------- */ @@ -101,15 +74,31 @@ FixWallLJ93Kokkos::~FixWallLJ93Kokkos() template void FixWallLJ93Kokkos::precompute(int m) { - d_coeff1[m] = 6.0 / 5.0 * d_epsilon[m] * powint(d_sigma[m], 9); - d_coeff2[m] = 3.0 * d_epsilon[m] * powint(d_sigma[m], 3); - d_coeff3[m] = 2.0 / 15.0 * d_epsilon[m] * powint(d_sigma[m], 9); - d_coeff4[m] = d_epsilon[m] * powint(d_sigma[m], 3); + FixWallLJ93::precompute(m); + + for( int i=0 ; i<6 ; i++ ) { + k_cutoff.h_view(i) = cutoff[i]; + k_coeff1.h_view(i) = coeff1[i]; + k_coeff2.h_view(i) = coeff2[i]; + k_coeff3.h_view(i) = coeff3[i]; + k_coeff4.h_view(i) = coeff4[i]; + k_offset.h_view(i) = offset[i]; + } + + k_cutoff.template modify(); + k_coeff1.template modify(); + k_coeff2.template modify(); + k_coeff3.template modify(); + k_coeff4.template modify(); + k_offset.template modify(); + + k_cutoff.template sync(); + k_coeff1.template sync(); + k_coeff2.template sync(); + k_coeff3.template sync(); + k_coeff4.template sync(); + k_offset.template sync(); - double rinv = 1.0 / d_cutoff[m]; - double r2inv = rinv * rinv; - double r4inv = r2inv * r2inv; - d_offset[m] = d_coeff3[m] * r4inv * r4inv * rinv - d_coeff4[m] * r2inv * rinv; } @@ -118,12 +107,6 @@ void FixWallLJ93Kokkos::precompute(int m) template void FixWallLJ93Kokkos::post_force(int vflag) { - atomKK->sync(execution_space,datamask_read); - atomKK->modified(execution_space,datamask_modify); - - // virial setup - - v_init(vflag); // reallocate per-atom arrays if necessary @@ -133,63 +116,14 @@ void FixWallLJ93Kokkos::post_force(int vflag) d_vatom = k_vatom.template view(); } - // energy intialize. - // eflag is used to track whether wall energies have been communicated. - - eflag = 0; - for (int m = 0; m <= nwall; m++) d_ewall(m) = 0.0; - - // coord = current position of wall - // evaluate variables if necessary, wrap with clear/add - // for epsilon/sigma variables need to re-invoke precompute() - - if (varflag) modify->clearstep_compute(); - - double coord; - - for (int m = 0; m < nwall; m++) { - if (xstyle[m] == VARIABLE) { - coord = input->variable->compute_equal(xindex[m]); - if (wallwhich[m] < YLO) - coord *= xscale; - else if (wallwhich[m] < ZLO) - coord *= yscale; - else - coord *= zscale; - } else - coord = coord0[m]; - if (wstyle[m] == VARIABLE) { - if (estyle[m] == VARIABLE) { - d_epsilon[m] = input->variable->compute_equal(eindex[m]); - if (d_epsilon[m] < 0.0) error->all(FLERR, "Variable evaluation in fix wall gave bad value"); - } - if (sstyle[m] == VARIABLE) { - d_sigma[m] = input->variable->compute_equal(sindex[m]); - if (d_sigma[m] < 0.0) error->all(FLERR, "Variable evaluation in fix wall gave bad value"); - } - precompute(m); - } - - wall_particle(m, wallwhich[m], coord); - - } - - k_ewall.template modify(); - k_ewall.template sync(); - - if (varflag) modify->addstep_compute(update->ntimestep + 1); - - atomKK->modified(execution_space,F_MASK); + FixWallLJ93::post_force(vflag); if (vflag_atom) { k_vatom.template modify(); k_vatom.template sync(); } - - } - /* ---------------------------------------------------------------------- interaction of all particles in group with a wall m = index of wall coeffs @@ -203,6 +137,8 @@ void FixWallLJ93Kokkos::wall_particle(int m_in, int which, double co { m = m_in; coord = coord_in; + + atomKK->sync(execution_space,datamask_read); d_x = atomKK->k_x.template view(); d_f = atomKK->k_f.template view(); d_mask = atomKK->k_mask.template view(); @@ -212,15 +148,15 @@ void FixWallLJ93Kokkos::wall_particle(int m_in, int which, double co side = which % 2; if (side == 0) side = -1; - double result[13]; + double result[13] = {0.0}; copymode = 1; - FixWallLJ93KokkosFunctor functor(this); - Kokkos::parallel_reduce(nlocal,functor,result); + Kokkos::parallel_reduce(nlocal,*this,result); copymode = 0; - Kokkos::atomic_add(&(d_ewall[0]),result[0]); - Kokkos::atomic_add(&(d_ewall[m+1]),result[m+1]); + ewall[0] += result[0]; + ewall[m+1] += result[m+1]; + atomKK->modified(execution_space,datamask_modify); if (vflag_global) { virial[0] += result[7]; @@ -230,12 +166,11 @@ void FixWallLJ93Kokkos::wall_particle(int m_in, int which, double co virial[4] += result[11]; virial[5] += result[12]; } - } template KOKKOS_INLINE_FUNCTION -void FixWallLJ93Kokkos::wall_particle_item(int i, value_type result) const { +void FixWallLJ93Kokkos::operator()(const int &i, value_type result) const { if (d_mask(i) & groupbit) { double delta; if (side < 0) delta = d_x(i,dim) - coord; @@ -260,9 +195,7 @@ void FixWallLJ93Kokkos::wall_particle_item(int i, value_type result) vn = fwall * delta; v_tally(result, dim, i, vn); } - } - } /* ---------------------------------------------------------------------- @@ -281,13 +214,11 @@ template KOKKOS_INLINE_FUNCTION void FixWallLJ93Kokkos::v_tally(value_type result, int n, int i, double vn) const { - if (vflag_global) result[n+7] += vn; - if (vflag_atom) - Kokkos::atomic_add(&(d_vatom(i,n)),vn); - + //if (vflag_atom) + //Kokkos::atomic_add(&(d_vatom(i,n)),vn); } namespace LAMMPS_NS { diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.h b/src/KOKKOS/fix_wall_lj93_kokkos.h index 55d4253751..9b566d9cc0 100644 --- a/src/KOKKOS/fix_wall_lj93_kokkos.h +++ b/src/KOKKOS/fix_wall_lj93_kokkos.h @@ -28,13 +28,11 @@ FixStyle(wall/lj93/kk/host,FixWallLJ93Kokkos); namespace LAMMPS_NS { - template class FixWallLJ93Kokkos : public FixWallLJ93 { public: typedef DeviceType device_type; typedef ArrayTypes AT; - typedef double value_type[]; FixWallLJ93Kokkos(class LAMMPS *, int, char **); ~FixWallLJ93Kokkos() override; @@ -44,10 +42,13 @@ class FixWallLJ93Kokkos : public FixWallLJ93 { int m; - KOKKOS_INLINE_FUNCTION - void wall_particle_item(int, value_type) const; + typedef double value_type[]; + const int value_count = 13; - private: + KOKKOS_INLINE_FUNCTION + void operator()(const int&, value_type) const; + + public: int dim,side; double coord; @@ -58,41 +59,11 @@ class FixWallLJ93Kokkos : public FixWallLJ93 { DAT::tdual_virial_array k_vatom; typename AT::t_virial_array d_vatom; - typename AT::tdual_ffloat_1d k_epsilon,k_sigma,k_cutoff; - typename AT::t_ffloat_1d d_epsilon,d_sigma,d_cutoff; - - typename AT::t_ffloat_1d d_coeff1,d_coeff2,d_coeff3,d_coeff4,d_offset; - - typename AT::tdual_ffloat_1d k_ewall; - typename AT::t_ffloat_1d d_ewall; + typename AT::tdual_ffloat_1d k_cutoff,k_coeff1,k_coeff2,k_coeff3,k_coeff4,k_offset; + typename AT::t_ffloat_1d d_cutoff,d_coeff1,d_coeff2,d_coeff3,d_coeff4,d_offset; KOKKOS_INLINE_FUNCTION void v_tally(value_type, int, int, double) const; - - -}; - - -template -struct FixWallLJ93KokkosFunctor { - typedef DeviceType device_type; - typedef double value_type[]; - const int value_count; - FixWallLJ93Kokkos c; - - FixWallLJ93KokkosFunctor(FixWallLJ93Kokkos* c_ptr): - value_count(13), c(*c_ptr) {} - - KOKKOS_INLINE_FUNCTION - void init(value_type result) const { - for (int i=0 ; i<13 ; i++ ) result[i] = 0.0; - } - - KOKKOS_INLINE_FUNCTION - void operator()(const int i, value_type result) const { - c.wall_particle_item(i,result); - } - }; } diff --git a/src/fix_wall.cpp b/src/fix_wall.cpp index 4ed7090017..303994c573 100644 --- a/src/fix_wall.cpp +++ b/src/fix_wall.cpp @@ -42,7 +42,6 @@ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), nwall virial_global_flag = virial_peratom_flag = 1; respa_level_support = 1; ilevel_respa = 0; - ewall = new double[7]; // parse args @@ -249,8 +248,6 @@ FixWall::~FixWall() delete[] fstr[m]; delete[] kstr[m]; } - - delete[] ewall; } /* ---------------------------------------------------------------------- */ diff --git a/src/fix_wall.h b/src/fix_wall.h index 85c37f8f17..1f1c8a3745 100644 --- a/src/fix_wall.h +++ b/src/fix_wall.h @@ -48,7 +48,7 @@ class FixWall : public Fix { protected: double epsilon[6], sigma[6], alpha[6], cutoff[6]; - double *ewall, ewall_all[7]; // need ewall double*, not double[] for kokkos dual view + double ewall[7], ewall_all[7]; double xscale, yscale, zscale; int estyle[6], sstyle[6], astyle[6], wstyle[6]; int eindex[6], sindex[6]; From fa4c1d619040ec9df44eb9efd318b4eefbdd0f22 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Tue, 6 Aug 2024 00:51:11 -0400 Subject: [PATCH 047/314] oops --- src/KOKKOS/fix_wall_lj93_kokkos.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.h b/src/KOKKOS/fix_wall_lj93_kokkos.h index 9b566d9cc0..df34712a88 100644 --- a/src/KOKKOS/fix_wall_lj93_kokkos.h +++ b/src/KOKKOS/fix_wall_lj93_kokkos.h @@ -48,7 +48,7 @@ class FixWallLJ93Kokkos : public FixWallLJ93 { KOKKOS_INLINE_FUNCTION void operator()(const int&, value_type) const; - public: + private: int dim,side; double coord; From 7d6ef008e0fe28d606bb9d2340f60f57786bb7f7 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Tue, 6 Aug 2024 00:58:49 -0400 Subject: [PATCH 048/314] uncomment after debugging done --- src/KOKKOS/fix_wall_lj93_kokkos.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.cpp b/src/KOKKOS/fix_wall_lj93_kokkos.cpp index 8dabaa8bf2..1a2bfb74d5 100644 --- a/src/KOKKOS/fix_wall_lj93_kokkos.cpp +++ b/src/KOKKOS/fix_wall_lj93_kokkos.cpp @@ -217,8 +217,8 @@ void FixWallLJ93Kokkos::v_tally(value_type result, int n, int i, dou if (vflag_global) result[n+7] += vn; - //if (vflag_atom) - //Kokkos::atomic_add(&(d_vatom(i,n)),vn); + if (vflag_atom) + Kokkos::atomic_add(&(d_vatom(i,n)),vn); } namespace LAMMPS_NS { From a98e9edd309300da270c3f8512e39be4b312d114 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Tue, 6 Aug 2024 01:10:45 -0400 Subject: [PATCH 049/314] cleanup --- src/KOKKOS/fix_efield_kokkos.cpp | 50 ++++---------------------------- src/KOKKOS/fix_efield_kokkos.h | 10 ++----- 2 files changed, 9 insertions(+), 51 deletions(-) diff --git a/src/KOKKOS/fix_efield_kokkos.cpp b/src/KOKKOS/fix_efield_kokkos.cpp index 908babeb4e..5afc3a812d 100644 --- a/src/KOKKOS/fix_efield_kokkos.cpp +++ b/src/KOKKOS/fix_efield_kokkos.cpp @@ -44,7 +44,6 @@ FixEfieldKokkos::FixEfieldKokkos(LAMMPS *lmp, int narg, char **arg) { kokkosable = 1; atomKK = (AtomKokkos *) atom; - domainKK = (DomainKokkos *) domain; execution_space = ExecutionSpaceFromDevice::space; datamask_read = X_MASK | F_MASK | TORQUE_MASK | Q_MASK | MU_MASK | IMAGE_MASK | MASK_MASK; datamask_modify = F_MASK | TORQUE_MASK; @@ -52,9 +51,6 @@ FixEfieldKokkos::FixEfieldKokkos(LAMMPS *lmp, int narg, char **arg) memory->destroy(efield); memoryKK->create_kokkos(k_efield,efield,maxatom,4,"efield:efield"); d_efield = k_efield.template view(); - - memoryKK->create_kokkos(k_fsum,fsum,4,"efield:fsum"); - d_fsum = k_fsum.template view(); } /* ---------------------------------------------------------------------- */ @@ -66,7 +62,6 @@ FixEfieldKokkos::~FixEfieldKokkos() memoryKK->destroy_kokkos(k_efield,efield); memoryKK->destroy_kokkos(k_vatom,vatom); - memoryKK->destroy_kokkos(k_fsum,fsum); } /* ---------------------------------------------------------------------- */ @@ -74,7 +69,6 @@ FixEfieldKokkos::~FixEfieldKokkos() template void FixEfieldKokkos::init() { - FixEfield::init(); if (utils::strmatch(update->integrate_style,"^respa")) @@ -86,7 +80,6 @@ void FixEfieldKokkos::init() template void FixEfieldKokkos::post_force(int vflag) { - atomKK->sync(execution_space, datamask_read); d_x = atomKK->k_x.template view(); @@ -132,20 +125,11 @@ void FixEfieldKokkos::post_force(int vflag) d_efield = k_efield.view(); } - force_flag = 0; - double result[10] = {0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0}; - + double result[10] = {0.0}; if (varflag == CONSTANT) { - // It would be more concise to use the operators below, but there is still an issue with unwrap (TODO below) [ndtrung81 (2023/08)] - - // i tested it on kokkos-omp and it works, might have been - // a bug in DomainKokkos that's been fixed since. - // FIXME: test on kokkos-gpu - // [alphataubio (2024/08)] - copymode = 1; if(qflag && muflag) @@ -172,13 +156,6 @@ void FixEfieldKokkos::post_force(int vflag) k_efield.sync(); } - // It would be more concise to use the operators below, but there is still an issue with unwrap (TODO below) [ndtrung81 (2023/08)] - - // i tested it on kokkos-omp and it works, might have been - // a bug in DomainKokkos that's been fixed since. - // FIXME: test on kokkos-gpu - // [alphataubio (2024/08)] - copymode = 1; if(qflag && muflag) @@ -194,15 +171,12 @@ void FixEfieldKokkos::post_force(int vflag) } - atomKK->modified(execution_space, datamask_modify); - Kokkos::atomic_store(&(d_fsum[0]),result[0]); - Kokkos::atomic_store(&(d_fsum[1]),result[1]); - Kokkos::atomic_store(&(d_fsum[2]),result[2]); - Kokkos::atomic_store(&(d_fsum[3]),result[3]); - k_fsum.template modify(); - k_fsum.template sync(); + fsum[0]=result[0]; + fsum[1]=result[1]; + fsum[2]=result[2]; + fsum[3]=result[3]; if (vflag_global) { virial[0] += result[4]; @@ -217,8 +191,6 @@ void FixEfieldKokkos::post_force(int vflag) k_vatom.template modify(); k_vatom.template sync(); } - - } template @@ -232,18 +204,13 @@ void FixEfieldKokkos::operator()(TagFixEfieldConstant, x_i[0] = d_x(i,0); x_i[1] = d_x(i,1); x_i[2] = d_x(i,2); - auto unwrapKK = DomainKokkos::unmap(domainKK->prd,domainKK->h, - domainKK->triclinic,x_i,d_image(i)); + auto unwrapKK = DomainKokkos::unmap(domain->prd,domain->h,domain->triclinic,x_i,d_image(i)); const F_FLOAT fx = d_q(i) * ex; const F_FLOAT fy = d_q(i) * ey; const F_FLOAT fz = d_q(i) * ez; d_f(i,0) += fx; d_f(i,1) += fy; d_f(i,2) += fz; - // TODO: access to unwrap below crashes [ndtrung81 (2023/08)] - // tested, works on kokkos-omp [alphataubio (2024/08)] - // changed to unwrapKK to avoid possible clash with base class unwrap - // FIXME: test on kokkos-gpu result[0] -= fx * unwrapKK[0] + fy * unwrapKK[1] + fz * unwrapKK[2]; result[1] += fx; result[2] += fy; @@ -290,7 +257,6 @@ void FixEfieldKokkos::operator()(TagFixEfieldNonConstant KOKKOS_INLINE_FUNCTION void FixEfieldKokkos::v_tally(value_type result, int i, double *v) const { - if (vflag_global) { result[4] += v[0]; result[5] += v[1]; @@ -341,14 +306,11 @@ void FixEfieldKokkos::v_tally(value_type result, int i, double *v) c Kokkos::atomic_add(&(d_vatom(i,4)),v[4]); Kokkos::atomic_add(&(d_vatom(i,5)),v[5]); } - } - namespace LAMMPS_NS { template class FixEfieldKokkos; #ifdef LMP_KOKKOS_GPU template class FixEfieldKokkos; #endif } - diff --git a/src/KOKKOS/fix_efield_kokkos.h b/src/KOKKOS/fix_efield_kokkos.h index ad42402bef..4bd0590bdf 100644 --- a/src/KOKKOS/fix_efield_kokkos.h +++ b/src/KOKKOS/fix_efield_kokkos.h @@ -38,7 +38,6 @@ template class FixEfieldKokkos : public FixEfield { public: typedef DeviceType device_type; - typedef double value_type[]; typedef ArrayTypes AT; FixEfieldKokkos(class LAMMPS *, int, char **); @@ -46,6 +45,9 @@ class FixEfieldKokkos : public FixEfield { void init() override; void post_force(int) override; + typedef double value_type[]; + const int value_count = 10; + template KOKKOS_INLINE_FUNCTION void operator()(TagFixEfieldConstant, const int&, value_type) const; @@ -54,10 +56,7 @@ class FixEfieldKokkos : public FixEfield { KOKKOS_INLINE_FUNCTION void operator()(TagFixEfieldNonConstant, const int&, value_type) const; - const int value_count = 10; - private: - class DomainKokkos *domainKK; DAT::tdual_ffloat_2d k_efield; typename AT::t_ffloat_2d_randomread d_efield; @@ -74,9 +73,6 @@ class FixEfieldKokkos : public FixEfield { DAT::tdual_virial_array k_vatom; typename AT::t_virial_array d_vatom; - typename AT::tdual_ffloat_1d k_fsum; - typename AT::t_ffloat_1d d_fsum; - KOKKOS_INLINE_FUNCTION void v_tally(value_type, int, double*) const; }; From 83ab2409215e8112ec069cecfefdf6cee5ddb2ce Mon Sep 17 00:00:00 2001 From: alphataubio Date: Tue, 6 Aug 2024 01:21:02 -0400 Subject: [PATCH 050/314] remove whitespaces --- src/KOKKOS/fix_deform_kokkos.h | 3 +-- src/fix_deform.cpp | 2 +- src/fix_wall.h | 2 +- 3 files changed, 3 insertions(+), 4 deletions(-) diff --git a/src/KOKKOS/fix_deform_kokkos.h b/src/KOKKOS/fix_deform_kokkos.h index 81d5dae449..6335732079 100644 --- a/src/KOKKOS/fix_deform_kokkos.h +++ b/src/KOKKOS/fix_deform_kokkos.h @@ -33,11 +33,10 @@ class FixDeformKokkos : public FixDeform { void pre_exchange() override; void end_of_step() override; - + }; } #endif #endif - diff --git a/src/fix_deform.cpp b/src/fix_deform.cpp index bc1c26ccff..3953089d5c 100644 --- a/src/fix_deform.cpp +++ b/src/fix_deform.cpp @@ -649,7 +649,7 @@ void FixDeform::pre_exchange() domain->image_flip(flipxy, flipxz, flipyz); domain->remap_all(); - + domain->x2lamda(atom->nlocal); irregular->migrate_atoms(); domain->lamda2x(atom->nlocal); diff --git a/src/fix_wall.h b/src/fix_wall.h index 1f1c8a3745..871f4acf49 100644 --- a/src/fix_wall.h +++ b/src/fix_wall.h @@ -48,7 +48,7 @@ class FixWall : public Fix { protected: double epsilon[6], sigma[6], alpha[6], cutoff[6]; - double ewall[7], ewall_all[7]; + double ewall[7], ewall_all[7]; double xscale, yscale, zscale; int estyle[6], sstyle[6], astyle[6], wstyle[6]; int eindex[6], sindex[6]; From 056e3c08539d0ed796610fd40ca9c06fad86cddd Mon Sep 17 00:00:00 2001 From: alphataubio Date: Tue, 6 Aug 2024 02:12:52 -0400 Subject: [PATCH 051/314] comply with @akohlmey's request - revert my DBL_EPSILON change to EXPECT_FP_LE_WITH_EPS macro - round the reference data for global_vector() to zeros for 2 unit tests to pass --- unittest/force-styles/test_main.h | 2 +- unittest/force-styles/tests/fix-timestep-efield_const.yaml | 4 ++-- .../force-styles/tests/fix-timestep-efield_dipole_const.yaml | 2 +- 3 files changed, 4 insertions(+), 4 deletions(-) diff --git a/unittest/force-styles/test_main.h b/unittest/force-styles/test_main.h index eea96d9072..7ec3955fcb 100644 --- a/unittest/force-styles/test_main.h +++ b/unittest/force-styles/test_main.h @@ -32,7 +32,7 @@ void write_yaml_header(class YamlWriter *writer, TestConfig *cfg, const char *ve do { \ const double diff = fabs(val1 - val2); \ const double div = std::min(fabs(val1), fabs(val2)); \ - const double err = (div Date: Tue, 6 Aug 2024 11:25:47 -0400 Subject: [PATCH 052/314] remove include/using/enum's no longer needed --- src/KOKKOS/fix_deform_kokkos.cpp | 15 ----------- unittest/formats/test_atom_styles.cpp | 39 +++++++++++++++++++++------ 2 files changed, 31 insertions(+), 23 deletions(-) diff --git a/src/KOKKOS/fix_deform_kokkos.cpp b/src/KOKKOS/fix_deform_kokkos.cpp index c676d3f26d..af9c154876 100644 --- a/src/KOKKOS/fix_deform_kokkos.cpp +++ b/src/KOKKOS/fix_deform_kokkos.cpp @@ -22,23 +22,8 @@ #include "atom_kokkos.h" #include "atom_masks.h" #include "domain_kokkos.h" -#include "force.h" -#include "input.h" -#include "irregular.h" -#include "kspace.h" -#include "math_const.h" -#include "modify.h" -#include "update.h" -#include "variable.h" - -#include using namespace LAMMPS_NS; -using namespace FixConst; -using namespace MathConst; - -enum{NONE=0,FINAL,DELTA,SCALE,VEL,ERATE,TRATE,VOLUME,WIGGLE,VARIABLE}; -enum{ONE_FROM_ONE,ONE_FROM_TWO,TWO_FROM_ONE}; /* ---------------------------------------------------------------------- */ diff --git a/unittest/formats/test_atom_styles.cpp b/unittest/formats/test_atom_styles.cpp index 921d469e31..785763085e 100644 --- a/unittest/formats/test_atom_styles.cpp +++ b/unittest/formats/test_atom_styles.cpp @@ -90,10 +90,15 @@ bool verbose = false; static const double EPSILON = 5.0e-14; + namespace LAMMPS_NS { using ::testing::Eq; +using ::testing::TestWithParam; +using ::testing::Values; -class AtomStyleTest : public LAMMPSTest { +enum ACCELERATOR { PLAIN, KOKKOS_OMP }; + +class AtomStyleTest : public LAMMPSTest, public ::testing::WithParamInterface { protected: static void SetUpTestSuite() { create_molecule_files("h2o.mol", "co2.mol"); } @@ -105,15 +110,18 @@ protected: void SetUp() override { + if( GetParam() == KOKKOS_OMP ) + args = {"-k","on","t","4","-sf","kk"}; + testbinary = "AtomStyleTest"; LAMMPSTest::SetUp(); ASSERT_NE(lmp, nullptr); - BEGIN_HIDE_OUTPUT(); + //BEGIN_HIDE_OUTPUT(); command("units real"); command("dimension 3"); command("pair_style zero 4.0"); command("region box block -4 4 -4 4 -4 4"); - END_HIDE_OUTPUT(); + //END_HIDE_OUTPUT(); } void TearDown() override @@ -261,7 +269,12 @@ struct AtomState { void ASSERT_ATOM_STATE_EQ(Atom *atom, const AtomState &expected) { - ASSERT_THAT(std::string(atom->atom_style), Eq(expected.atom_style)); + std::string suffix = "/kk"; + + if( GetParam() == KOKKOS_OMP ) + ASSERT_THAT(std::string(atom->atom_style), Eq(expected.atom_style.append(suffix))); + else + ASSERT_THAT(std::string(atom->atom_style), Eq(expected.atom_style)); ASSERT_NE(atom->avec, nullptr); ASSERT_EQ(atom->natoms, expected.natoms); @@ -466,7 +479,7 @@ void ASSERT_ATOM_STATE_EQ(Atom *atom, const AtomState &expected) ASSERT_EQ(atom->map_tag_max, expected.map_tag_max); } -TEST_F(AtomStyleTest, atomic_is_default) +TEST_P(AtomStyleTest, atomic_is_default) { AtomState expected; expected.atom_style = "atomic"; @@ -482,7 +495,7 @@ TEST_F(AtomStyleTest, atomic_is_default) ASSERT_ATOM_STATE_EQ(lmp->atom, expected); } -TEST_F(AtomStyleTest, atomic_after_charge) +TEST_P(AtomStyleTest, atomic_after_charge) { AtomState expected; expected.atom_style = "atomic"; @@ -503,7 +516,7 @@ TEST_F(AtomStyleTest, atomic_after_charge) ASSERT_ATOM_STATE_EQ(lmp->atom, expected); } -TEST_F(AtomStyleTest, atomic) +TEST_P(AtomStyleTest, atomic) { BEGIN_HIDE_OUTPUT(); command("atom_modify map hash"); @@ -693,7 +706,9 @@ TEST_F(AtomStyleTest, atomic) EXPECT_NEAR(x[GETIDX(16)][2], 7.9, EPSILON); } -TEST_F(AtomStyleTest, no_tags) +/* + +TEST_P(AtomStyleTest, no_tags) { BEGIN_HIDE_OUTPUT(); command("atom_modify id no"); @@ -5376,8 +5391,14 @@ TEST_F(AtomStyleTest, oxdna) END_HIDE_OUTPUT(); } +*/ + +INSTANTIATE_TEST_SUITE_P( TestSuite, AtomStyleTest, + ::testing::Values(PLAIN, KOKKOS_OMP) ); + } // namespace LAMMPS_NS + int main(int argc, char **argv) { MPI_Init(&argc, &argv); @@ -5398,3 +5419,5 @@ int main(int argc, char **argv) MPI_Finalize(); return rv; } + + From 3c524871f76d2f9ac363a94f23e6ff99f3782943 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Tue, 6 Aug 2024 11:26:02 -0400 Subject: [PATCH 053/314] Revert "remove include/using/enum's no longer needed" This reverts commit 83ce042a8648ffbfcc25959d67b7a0e7d2b69ec0. --- src/KOKKOS/fix_deform_kokkos.cpp | 15 +++++++++++ unittest/formats/test_atom_styles.cpp | 39 ++++++--------------------- 2 files changed, 23 insertions(+), 31 deletions(-) diff --git a/src/KOKKOS/fix_deform_kokkos.cpp b/src/KOKKOS/fix_deform_kokkos.cpp index af9c154876..c676d3f26d 100644 --- a/src/KOKKOS/fix_deform_kokkos.cpp +++ b/src/KOKKOS/fix_deform_kokkos.cpp @@ -22,8 +22,23 @@ #include "atom_kokkos.h" #include "atom_masks.h" #include "domain_kokkos.h" +#include "force.h" +#include "input.h" +#include "irregular.h" +#include "kspace.h" +#include "math_const.h" +#include "modify.h" +#include "update.h" +#include "variable.h" + +#include using namespace LAMMPS_NS; +using namespace FixConst; +using namespace MathConst; + +enum{NONE=0,FINAL,DELTA,SCALE,VEL,ERATE,TRATE,VOLUME,WIGGLE,VARIABLE}; +enum{ONE_FROM_ONE,ONE_FROM_TWO,TWO_FROM_ONE}; /* ---------------------------------------------------------------------- */ diff --git a/unittest/formats/test_atom_styles.cpp b/unittest/formats/test_atom_styles.cpp index 785763085e..921d469e31 100644 --- a/unittest/formats/test_atom_styles.cpp +++ b/unittest/formats/test_atom_styles.cpp @@ -90,15 +90,10 @@ bool verbose = false; static const double EPSILON = 5.0e-14; - namespace LAMMPS_NS { using ::testing::Eq; -using ::testing::TestWithParam; -using ::testing::Values; -enum ACCELERATOR { PLAIN, KOKKOS_OMP }; - -class AtomStyleTest : public LAMMPSTest, public ::testing::WithParamInterface { +class AtomStyleTest : public LAMMPSTest { protected: static void SetUpTestSuite() { create_molecule_files("h2o.mol", "co2.mol"); } @@ -110,18 +105,15 @@ protected: void SetUp() override { - if( GetParam() == KOKKOS_OMP ) - args = {"-k","on","t","4","-sf","kk"}; - testbinary = "AtomStyleTest"; LAMMPSTest::SetUp(); ASSERT_NE(lmp, nullptr); - //BEGIN_HIDE_OUTPUT(); + BEGIN_HIDE_OUTPUT(); command("units real"); command("dimension 3"); command("pair_style zero 4.0"); command("region box block -4 4 -4 4 -4 4"); - //END_HIDE_OUTPUT(); + END_HIDE_OUTPUT(); } void TearDown() override @@ -269,12 +261,7 @@ struct AtomState { void ASSERT_ATOM_STATE_EQ(Atom *atom, const AtomState &expected) { - std::string suffix = "/kk"; - - if( GetParam() == KOKKOS_OMP ) - ASSERT_THAT(std::string(atom->atom_style), Eq(expected.atom_style.append(suffix))); - else - ASSERT_THAT(std::string(atom->atom_style), Eq(expected.atom_style)); + ASSERT_THAT(std::string(atom->atom_style), Eq(expected.atom_style)); ASSERT_NE(atom->avec, nullptr); ASSERT_EQ(atom->natoms, expected.natoms); @@ -479,7 +466,7 @@ void ASSERT_ATOM_STATE_EQ(Atom *atom, const AtomState &expected) ASSERT_EQ(atom->map_tag_max, expected.map_tag_max); } -TEST_P(AtomStyleTest, atomic_is_default) +TEST_F(AtomStyleTest, atomic_is_default) { AtomState expected; expected.atom_style = "atomic"; @@ -495,7 +482,7 @@ TEST_P(AtomStyleTest, atomic_is_default) ASSERT_ATOM_STATE_EQ(lmp->atom, expected); } -TEST_P(AtomStyleTest, atomic_after_charge) +TEST_F(AtomStyleTest, atomic_after_charge) { AtomState expected; expected.atom_style = "atomic"; @@ -516,7 +503,7 @@ TEST_P(AtomStyleTest, atomic_after_charge) ASSERT_ATOM_STATE_EQ(lmp->atom, expected); } -TEST_P(AtomStyleTest, atomic) +TEST_F(AtomStyleTest, atomic) { BEGIN_HIDE_OUTPUT(); command("atom_modify map hash"); @@ -706,9 +693,7 @@ TEST_P(AtomStyleTest, atomic) EXPECT_NEAR(x[GETIDX(16)][2], 7.9, EPSILON); } -/* - -TEST_P(AtomStyleTest, no_tags) +TEST_F(AtomStyleTest, no_tags) { BEGIN_HIDE_OUTPUT(); command("atom_modify id no"); @@ -5391,14 +5376,8 @@ TEST_F(AtomStyleTest, oxdna) END_HIDE_OUTPUT(); } -*/ - -INSTANTIATE_TEST_SUITE_P( TestSuite, AtomStyleTest, - ::testing::Values(PLAIN, KOKKOS_OMP) ); - } // namespace LAMMPS_NS - int main(int argc, char **argv) { MPI_Init(&argc, &argv); @@ -5419,5 +5398,3 @@ int main(int argc, char **argv) MPI_Finalize(); return rv; } - - From 5509cd4a19331e4c3e435be0b2a36b177175bc78 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Tue, 6 Aug 2024 11:32:18 -0400 Subject: [PATCH 054/314] remove include/using/enum's no longer needed --- src/KOKKOS/fix_deform_kokkos.cpp | 15 --------------- 1 file changed, 15 deletions(-) diff --git a/src/KOKKOS/fix_deform_kokkos.cpp b/src/KOKKOS/fix_deform_kokkos.cpp index c676d3f26d..af9c154876 100644 --- a/src/KOKKOS/fix_deform_kokkos.cpp +++ b/src/KOKKOS/fix_deform_kokkos.cpp @@ -22,23 +22,8 @@ #include "atom_kokkos.h" #include "atom_masks.h" #include "domain_kokkos.h" -#include "force.h" -#include "input.h" -#include "irregular.h" -#include "kspace.h" -#include "math_const.h" -#include "modify.h" -#include "update.h" -#include "variable.h" - -#include using namespace LAMMPS_NS; -using namespace FixConst; -using namespace MathConst; - -enum{NONE=0,FINAL,DELTA,SCALE,VEL,ERATE,TRATE,VOLUME,WIGGLE,VARIABLE}; -enum{ONE_FROM_ONE,ONE_FROM_TWO,TWO_FROM_ONE}; /* ---------------------------------------------------------------------- */ From b540f572a35bea57e0095bff99b9e93c735accb4 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Aug 2024 08:40:24 -0400 Subject: [PATCH 055/314] prototype workflow for a quick regression test --- .github/workflows/quick-regression.yml | 66 ++++++++++++++++++++++++++ 1 file changed, 66 insertions(+) create mode 100644 .github/workflows/quick-regression.yml diff --git a/.github/workflows/quick-regression.yml b/.github/workflows/quick-regression.yml new file mode 100644 index 0000000000..e4f90326ea --- /dev/null +++ b/.github/workflows/quick-regression.yml @@ -0,0 +1,66 @@ +# GitHub action to build LAMMPS on Linux and run selected regression tests +name: "Quick Regression Test" + +on: + push: + branches: + - develop + - quick-regression + pull_request: + branches: + - develop + + workflow_dispatch: + +jobs: + build: + name: Quick Regression Test + if: ${{ github.repository == 'lammps/lammps' }} + runs-on: ubuntu-latest + env: + CCACHE_DIR: ${{ github.workspace }}/.ccache + + steps: + - name: Checkout repository + uses: actions/checkout@v4 + with: + fetch-depth: 2 + + - name: Install ccache + run: apt install ccache + + - name: Create Build Environment + run: mkdir build + + - name: Set up ccache + uses: actions/cache@v4 + with: + path: ${{ env.CCACHE_DIR }} + key: linux-ccache-${{ github.sha }} + restore-keys: linux-ccache- + + - name: Building LAMMPS via CMake + shell: bash + working-directory: build + run: | + ccache -z + python3 -m venv linuxenv + source linuxenv/bin/activate + python3 -m pip install numpy + python3 -m pip install pyyaml + cmake -C ../cmake/presets/gcc.cmake \ + -C ../cmake/presets/most.cmake \ + -D DOWNLOAD_POTENTIALS=off \ + -D CMAKE_CXX_COMPILER_LAUNCHER=ccache \ + -D CMAKE_C_COMPILER_LAUNCHER=ccache \ + -D ENABLE_TESTING=on \ + -D BUILD_SHARED_LIBS=on \ + -D LAMMPS_EXCEPTIONS=on \ + ../cmake + cmake --build . --parallel 2 + ccache -s + + - name: Run Tests + working-directory: build + shell: bash + run: ctest -V From 5562d66931c83da1fccd52f426080e7397385e8c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Aug 2024 08:43:07 -0400 Subject: [PATCH 056/314] need sudo for software installation --- .github/workflows/quick-regression.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/quick-regression.yml b/.github/workflows/quick-regression.yml index e4f90326ea..52c883823b 100644 --- a/.github/workflows/quick-regression.yml +++ b/.github/workflows/quick-regression.yml @@ -27,7 +27,7 @@ jobs: fetch-depth: 2 - name: Install ccache - run: apt install ccache + run: sudo apt-get install -y ccache - name: Create Build Environment run: mkdir build From 9d80c22a0bf1cf4b0df1282ce5a6ecb9d7c33015 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Aug 2024 09:43:43 -0400 Subject: [PATCH 057/314] install a few extra packages --- .github/workflows/quick-regression.yml | 31 +++++++++++++++++--------- 1 file changed, 20 insertions(+), 11 deletions(-) diff --git a/.github/workflows/quick-regression.yml b/.github/workflows/quick-regression.yml index 52c883823b..219ce0a38a 100644 --- a/.github/workflows/quick-regression.yml +++ b/.github/workflows/quick-regression.yml @@ -24,10 +24,12 @@ jobs: - name: Checkout repository uses: actions/checkout@v4 with: - fetch-depth: 2 + fetch-depth: 2000 - - name: Install ccache - run: sudo apt-get install -y ccache + - name: Install extra packages + run: | + sudo apt-get install -y ccache ninja-build + sudo apt-get install -y libeigen3-dev libgsl-dev libcurl4-openssl-dev python3-dev - name: Create Build Environment run: mkdir build @@ -41,23 +43,30 @@ jobs: - name: Building LAMMPS via CMake shell: bash - working-directory: build run: | ccache -z python3 -m venv linuxenv source linuxenv/bin/activate python3 -m pip install numpy python3 -m pip install pyyaml - cmake -C ../cmake/presets/gcc.cmake \ - -C ../cmake/presets/most.cmake \ - -D DOWNLOAD_POTENTIALS=off \ + cmake -S cmake -B build \ + -C cmake/presets/gcc.cmake \ + -C cmake/presets/most.cmake \ -D CMAKE_CXX_COMPILER_LAUNCHER=ccache \ -D CMAKE_C_COMPILER_LAUNCHER=ccache \ - -D ENABLE_TESTING=on \ -D BUILD_SHARED_LIBS=on \ - -D LAMMPS_EXCEPTIONS=on \ - ../cmake - cmake --build . --parallel 2 + -D DOWNLOAD_POTENTIALS=off \ + -D ENABLE_TESTING=on \ + -D PKG_MANIFOLD=on \ + -D PKG_ML-PACE=on \ + -D PKG_ML-RANN=on \ + -D PKG_RHEO=on \ + -D PKG_PTM=on \ + -D PKG_PYTHON=on \ + -D PKG_QTB=on \ + -D PKG_SMTBQ=on \ + -G Ninja + cmake --build build ccache -s - name: Run Tests From d5c245cb3bba0ae41cd8649dff52da4ddeacc4b2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Aug 2024 10:40:19 -0400 Subject: [PATCH 058/314] add workflow for full regression testing --- .github/workflows/full-regression.yml | 69 +++++++++++++++++++++++++++ 1 file changed, 69 insertions(+) create mode 100644 .github/workflows/full-regression.yml diff --git a/.github/workflows/full-regression.yml b/.github/workflows/full-regression.yml new file mode 100644 index 0000000000..b7ced102c1 --- /dev/null +++ b/.github/workflows/full-regression.yml @@ -0,0 +1,69 @@ +# GitHub action to build LAMMPS on Linux and run regression tests +name: "Full Regression Test" + +on: + push: + branches: + - develop + - quick-regression + + workflow_dispatch: + +jobs: + build: + name: Full Regression Test + # restrict to official LAMMPS repository + if: ${{ github.repository == 'lammps/lammps' }} + runs-on: ubuntu-latest + env: + CCACHE_DIR: ${{ github.workspace }}/.ccache + + steps: + - name: Checkout repository + uses: actions/checkout@v4 + with: + fetch-depth: 2 + + - name: Install extra packages + run: | + sudo apt-get install -y ccache ninja-build + sudo apt-get install -y libeigen3-dev libgsl-dev libcurl4-openssl-dev python3-dev + + - name: Create Build Environment + run: mkdir build + + - name: Set up ccache + uses: actions/cache@v4 + with: + path: ${{ env.CCACHE_DIR }} + key: linux-ccache-${{ github.sha }} + restore-keys: linux-ccache- + + - name: Building LAMMPS via CMake + shell: bash + run: | + ccache -z + cmake -S cmake -B build \ + -C cmake/presets/gcc.cmake \ + -C cmake/presets/most.cmake \ + -D CMAKE_CXX_COMPILER_LAUNCHER=ccache \ + -D CMAKE_C_COMPILER_LAUNCHER=ccache \ + -D BUILD_SHARED_LIBS=off \ + -D DOWNLOAD_POTENTIALS=off \ + -D PKG_MANIFOLD=on \ + -D PKG_ML-PACE=on \ + -D PKG_ML-RANN=on \ + -D PKG_RHEO=on \ + -D PKG_PTM=on \ + -D PKG_PYTHON=on \ + -D PKG_QTB=on \ + -D PKG_SMTBQ=on \ + -G Ninja + cmake --build build + ccache -s + + - name: Run Regression Tests + shell: bash + run: | + echo 'Linux binary is here:' + ls -lh build/lmp From 8adc90b71fb870a217592a7a3e879d587cca2319 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Aug 2024 10:41:54 -0400 Subject: [PATCH 059/314] add Linux unit test with -DLAMMPS_BIGBIG --- .github/workflows/unittest-linux.yml | 76 ++++++++++++++++++++++++++++ 1 file changed, 76 insertions(+) create mode 100644 .github/workflows/unittest-linux.yml diff --git a/.github/workflows/unittest-linux.yml b/.github/workflows/unittest-linux.yml new file mode 100644 index 0000000000..65e82face0 --- /dev/null +++ b/.github/workflows/unittest-linux.yml @@ -0,0 +1,76 @@ +# GitHub action to build LAMMPS on Linux and run standard unit tests +name: "Linux Unit Test" + +on: + push: + branches: + - develop + - quick-regression + pull_request: + branches: + - develop + + workflow_dispatch: + +jobs: + build: + name: Quick Regression Test + if: ${{ github.repository == 'lammps/lammps' }} + runs-on: ubuntu-latest + env: + CCACHE_DIR: ${{ github.workspace }}/.ccache + + steps: + - name: Checkout repository + uses: actions/checkout@v4 + with: + fetch-depth: 2 + + - name: Install extra packages + run: | + sudo apt-get install -y ccache mold ninja-build + sudo apt-get install -y libeigen3-dev libgsl-dev libcurl4-openssl-dev python3-dev + + - name: Create Build Environment + run: mkdir build + + - name: Set up ccache + uses: actions/cache@v4 + with: + path: ${{ env.CCACHE_DIR }} + key: linux-ccache-${{ github.sha }} + restore-keys: linux-ccache- + + - name: Building LAMMPS via CMake + shell: bash + run: | + ccache -z + python3 -m venv linuxenv + source linuxenv/bin/activate + python3 -m pip install numpy + python3 -m pip install pyyaml + cmake -S cmake -B build \ + -C cmake/presets/gcc.cmake \ + -C cmake/presets/most.cmake \ + -D CMAKE_CXX_COMPILER_LAUNCHER=ccache \ + -D CMAKE_C_COMPILER_LAUNCHER=ccache \ + -D BUILD_SHARED_LIBS=on \ + -D LAMMPS_SIZES=bigbig \ + -D DOWNLOAD_POTENTIALS=off \ + -D ENABLE_TESTING=on \ + -D PKG_MANIFOLD=on \ + -D PKG_ML-PACE=on \ + -D PKG_ML-RANN=on \ + -D PKG_RHEO=on \ + -D PKG_PTM=on \ + -D PKG_PYTHON=on \ + -D PKG_QTB=on \ + -D PKG_SMTBQ=on \ + -G Ninja + cmake --build build + ccache -s + + - name: Run Tests + working-directory: build + shell: bash + run: ctest -V From 8c6351b6b9fd56a8de416608ff4ab07ab0493623 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Aug 2024 10:43:30 -0400 Subject: [PATCH 060/314] remove unneeded stuff from quick regression test --- .github/workflows/quick-regression.yml | 14 +++++--------- 1 file changed, 5 insertions(+), 9 deletions(-) diff --git a/.github/workflows/quick-regression.yml b/.github/workflows/quick-regression.yml index 219ce0a38a..301c8ac99f 100644 --- a/.github/workflows/quick-regression.yml +++ b/.github/workflows/quick-regression.yml @@ -45,18 +45,13 @@ jobs: shell: bash run: | ccache -z - python3 -m venv linuxenv - source linuxenv/bin/activate - python3 -m pip install numpy - python3 -m pip install pyyaml cmake -S cmake -B build \ -C cmake/presets/gcc.cmake \ -C cmake/presets/most.cmake \ -D CMAKE_CXX_COMPILER_LAUNCHER=ccache \ -D CMAKE_C_COMPILER_LAUNCHER=ccache \ - -D BUILD_SHARED_LIBS=on \ + -D BUILD_SHARED_LIBS=off \ -D DOWNLOAD_POTENTIALS=off \ - -D ENABLE_TESTING=on \ -D PKG_MANIFOLD=on \ -D PKG_ML-PACE=on \ -D PKG_ML-RANN=on \ @@ -69,7 +64,8 @@ jobs: cmake --build build ccache -s - - name: Run Tests - working-directory: build + - name: Run Selected Regression Tests shell: bash - run: ctest -V + run: | + echo 'Linux binary is here:' + ls -lh build/lmp From 664c6f908aab6f368911c6e3c26f4d5f7dfaba17 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Aug 2024 11:02:43 -0400 Subject: [PATCH 061/314] must use different ccache keys to avoid conflicts between concurrent jobs --- .github/workflows/full-regression.yml | 4 ++-- .github/workflows/quick-regression.yml | 4 ++-- .github/workflows/unittest-linux.yml | 4 ++-- 3 files changed, 6 insertions(+), 6 deletions(-) diff --git a/.github/workflows/full-regression.yml b/.github/workflows/full-regression.yml index b7ced102c1..e3c6835e77 100644 --- a/.github/workflows/full-regression.yml +++ b/.github/workflows/full-regression.yml @@ -36,8 +36,8 @@ jobs: uses: actions/cache@v4 with: path: ${{ env.CCACHE_DIR }} - key: linux-ccache-${{ github.sha }} - restore-keys: linux-ccache- + key: linux-full-ccache-${{ github.sha }} + restore-keys: linux-full-ccache- - name: Building LAMMPS via CMake shell: bash diff --git a/.github/workflows/quick-regression.yml b/.github/workflows/quick-regression.yml index 301c8ac99f..1b25058ab6 100644 --- a/.github/workflows/quick-regression.yml +++ b/.github/workflows/quick-regression.yml @@ -38,8 +38,8 @@ jobs: uses: actions/cache@v4 with: path: ${{ env.CCACHE_DIR }} - key: linux-ccache-${{ github.sha }} - restore-keys: linux-ccache- + key: linux-quick-ccache-${{ github.sha }} + restore-keys: linux-quick-ccache- - name: Building LAMMPS via CMake shell: bash diff --git a/.github/workflows/unittest-linux.yml b/.github/workflows/unittest-linux.yml index 65e82face0..0837eae63f 100644 --- a/.github/workflows/unittest-linux.yml +++ b/.github/workflows/unittest-linux.yml @@ -38,8 +38,8 @@ jobs: uses: actions/cache@v4 with: path: ${{ env.CCACHE_DIR }} - key: linux-ccache-${{ github.sha }} - restore-keys: linux-ccache- + key: linux-unit-ccache-${{ github.sha }} + restore-keys: linux-unit-ccache- - name: Building LAMMPS via CMake shell: bash From 10dce38a76bc8ee1f0557001f2356ecd7b5d20f6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Aug 2024 11:40:01 -0400 Subject: [PATCH 062/314] small tweaks --- .github/workflows/compile-msvc.yml | 4 ++-- .github/workflows/quick-regression.yml | 3 +-- .github/workflows/unittest-linux.yml | 2 +- 3 files changed, 4 insertions(+), 5 deletions(-) diff --git a/.github/workflows/compile-msvc.yml b/.github/workflows/compile-msvc.yml index 1a0f1ea62f..04eac38ace 100644 --- a/.github/workflows/compile-msvc.yml +++ b/.github/workflows/compile-msvc.yml @@ -1,5 +1,5 @@ -# GitHub action to build LAMMPS on Windows with Visual C++ -name: "Native Windows Compilation and Unit Tests" +# GitHub action to build LAMMPS on Windows with Visual C++ and run unit tests +name: "Native Windows Unit Tests" on: push: diff --git a/.github/workflows/quick-regression.yml b/.github/workflows/quick-regression.yml index 1b25058ab6..4c029758ab 100644 --- a/.github/workflows/quick-regression.yml +++ b/.github/workflows/quick-regression.yml @@ -67,5 +67,4 @@ jobs: - name: Run Selected Regression Tests shell: bash run: | - echo 'Linux binary is here:' - ls -lh build/lmp + python3 tools/regression-tests/get-quick-list.py diff --git a/.github/workflows/unittest-linux.yml b/.github/workflows/unittest-linux.yml index 0837eae63f..49477f7765 100644 --- a/.github/workflows/unittest-linux.yml +++ b/.github/workflows/unittest-linux.yml @@ -1,5 +1,5 @@ # GitHub action to build LAMMPS on Linux and run standard unit tests -name: "Linux Unit Test" +name: "Unittest for Linux" on: push: From 61fd2ba25cc29ef3e9e47f301e2b6c726a55f46c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Aug 2024 11:40:26 -0400 Subject: [PATCH 063/314] apply clang-format to have some files with changes --- src/MOLECULE/angle_harmonic.cpp | 12 ++--- src/MOLECULE/dihedral_multi_harmonic.cpp | 4 +- src/MOLECULE/dihedral_opls.cpp | 14 +++--- src/compute_reduce.cpp | 34 +++++++++----- src/create_box.cpp | 56 ++++++++++++++---------- src/fix_efield.cpp | 33 +++++++++----- 6 files changed, 92 insertions(+), 61 deletions(-) diff --git a/src/MOLECULE/angle_harmonic.cpp b/src/MOLECULE/angle_harmonic.cpp index e9f1c528ef..040cbe7530 100644 --- a/src/MOLECULE/angle_harmonic.cpp +++ b/src/MOLECULE/angle_harmonic.cpp @@ -276,17 +276,17 @@ void AngleHarmonic::born_matrix(int type, int i1, int i2, int i3, double &du, do double delx1 = x[i1][0] - x[i2][0]; double dely1 = x[i1][1] - x[i2][1]; double delz1 = x[i1][2] - x[i2][2]; - domain->minimum_image(delx1,dely1,delz1); - double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1); + domain->minimum_image(delx1, dely1, delz1); + double r1 = sqrt(delx1 * delx1 + dely1 * dely1 + delz1 * delz1); double delx2 = x[i3][0] - x[i2][0]; double dely2 = x[i3][1] - x[i2][1]; double delz2 = x[i3][2] - x[i2][2]; - domain->minimum_image(delx2,dely2,delz2); - double r2 = sqrt(delx2*delx2 + dely2*dely2 + delz2*delz2); + domain->minimum_image(delx2, dely2, delz2); + double r2 = sqrt(delx2 * delx2 + dely2 * dely2 + delz2 * delz2); - double c = delx1*delx2 + dely1*dely2 + delz1*delz2; - c /= r1*r2; + double c = delx1 * delx2 + dely1 * dely2 + delz1 * delz2; + c /= r1 * r2; if (c > 1.0) c = 1.0; if (c < -1.0) c = -1.0; double theta = acos(c); diff --git a/src/MOLECULE/dihedral_multi_harmonic.cpp b/src/MOLECULE/dihedral_multi_harmonic.cpp index 8e6685cac9..2d1e16b9e4 100644 --- a/src/MOLECULE/dihedral_multi_harmonic.cpp +++ b/src/MOLECULE/dihedral_multi_harmonic.cpp @@ -326,8 +326,8 @@ void DihedralMultiHarmonic::write_data(FILE *fp) /* ---------------------------------------------------------------------- */ -void DihedralMultiHarmonic::born_matrix(int nd, int i1, int i2, int i3, int i4, - double &du, double &du2) +void DihedralMultiHarmonic::born_matrix(int nd, int i1, int i2, int i3, int i4, double &du, + double &du2) { double vb1x, vb1y, vb1z, vb2x, vb2y, vb2z, vb3x, vb3y, vb3z, vb2xm, vb2ym, vb2zm; double sb1, sb3, rb1, rb3, c0, b1mag2, b1mag, b2mag2; diff --git a/src/MOLECULE/dihedral_opls.cpp b/src/MOLECULE/dihedral_opls.cpp index eced454d68..e99d83f631 100644 --- a/src/MOLECULE/dihedral_opls.cpp +++ b/src/MOLECULE/dihedral_opls.cpp @@ -336,8 +336,7 @@ void DihedralOPLS::write_data(FILE *fp) /* ----------------------------------------------------------------------*/ -void DihedralOPLS::born_matrix(int nd, int i1, int i2, int i3, int i4, - double &du, double &du2) +void DihedralOPLS::born_matrix(int nd, int i1, int i2, int i3, int i4, double &du, double &du2) { double vb1x, vb1y, vb1z, vb2x, vb2y, vb2z, vb3x, vb3y, vb3z, vb2xm, vb2ym, vb2zm; double sb1, sb3, rb1, rb3, c0, b1mag2, b1mag, b2mag2; @@ -425,9 +424,10 @@ void DihedralOPLS::born_matrix(int nd, int i1, int i2, int i3, int i4, si = sin(phi); if (fabs(si) < SMALLER) si = SMALLER; - du = k1[type] - 2.0 * k2[type] * sin(2.0 * phi) / si + 3.0 * k3[type] * sin(3.0 * phi) / si - - 4.0 * k4[type] * sin(4.0 * phi) / si; - du2 = (4.0 * k2[type] * si * cos(2.0 * phi) - 2.0 * k2[type] * sin(2.0 * phi) - - 9.0 * k3[type] * si * cos(3.0 * phi) + 3.0 * k3[type] * sin(3.0 * phi) - + 16.0 * k4[type] * si * cos(4.0 * phi) - 4.0 * k4[type] * sin(4.0 * phi)) / (si * si * si); + du = k1[type] - 2.0 * k2[type] * sin(2.0 * phi) / si + 3.0 * k3[type] * sin(3.0 * phi) / si - + 4.0 * k4[type] * sin(4.0 * phi) / si; + du2 = (4.0 * k2[type] * si * cos(2.0 * phi) - 2.0 * k2[type] * sin(2.0 * phi) - + 9.0 * k3[type] * si * cos(3.0 * phi) + 3.0 * k3[type] * sin(3.0 * phi) + + 16.0 * k4[type] * si * cos(4.0 * phi) - 4.0 * k4[type] * sin(4.0 * phi)) / + (si * si * si); } diff --git a/src/compute_reduce.cpp b/src/compute_reduce.cpp index ee94c2d9a7..40bb206bd2 100644 --- a/src/compute_reduce.cpp +++ b/src/compute_reduce.cpp @@ -214,8 +214,10 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) : iarg += 2; } else if (strcmp(arg[iarg], "inputs") == 0) { if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, mycmd + " inputs", error); - if (strcmp(arg[iarg+1], "peratom") == 0) input_mode = PERATOM; - else if (strcmp(arg[iarg+1], "local") == 0) input_mode = LOCAL; + if (strcmp(arg[iarg + 1], "peratom") == 0) + input_mode = PERATOM; + else if (strcmp(arg[iarg + 1], "local") == 0) + input_mode = LOCAL; iarg += 2; } else error->all(FLERR, "Unknown compute {} keyword: {}", style, arg[iarg]); @@ -242,7 +244,7 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) : for (auto &val : values) { if (val.which == ArgInfo::X || val.which == ArgInfo::V || val.which == ArgInfo::F) { - if (input_mode == LOCAL) error->all(FLERR,"Compute {} inputs must be all local"); + if (input_mode == LOCAL) error->all(FLERR, "Compute {} inputs must be all local"); } else if (val.which == ArgInfo::COMPUTE) { val.val.c = modify->get_compute_by_id(val.id); @@ -251,11 +253,14 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) : if (input_mode == PERATOM) { if (!val.val.c->peratom_flag) - error->all(FLERR, "Compute {} compute {} does not calculate per-atom values", style, val.id); + error->all(FLERR, "Compute {} compute {} does not calculate per-atom values", style, + val.id); if (val.argindex == 0 && val.val.c->size_peratom_cols != 0) - error->all(FLERR, "Compute {} compute {} does not calculate a per-atom vector", style, val.id); + error->all(FLERR, "Compute {} compute {} does not calculate a per-atom vector", style, + val.id); if (val.argindex && val.val.c->size_peratom_cols == 0) - error->all(FLERR, "Compute {} compute {} does not calculate a per-atom array", style, val.id); + error->all(FLERR, "Compute {} compute {} does not calculate a per-atom array", style, + val.id); if (val.argindex && val.argindex > val.val.c->size_peratom_cols) error->all(FLERR, "Compute {} compute {} array is accessed out-of-range", style, val.id); @@ -263,9 +268,11 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) : if (!val.val.c->local_flag) error->all(FLERR, "Compute {} compute {} does not calculate local values", style, val.id); if (val.argindex == 0 && val.val.c->size_local_cols != 0) - error->all(FLERR, "Compute {} compute {} does not calculate a local vector", style, val.id); + error->all(FLERR, "Compute {} compute {} does not calculate a local vector", style, + val.id); if (val.argindex && val.val.c->size_local_cols == 0) - error->all(FLERR, "Compute {} compute {} does not calculate a local array", style, val.id); + error->all(FLERR, "Compute {} compute {} does not calculate a local array", style, + val.id); if (val.argindex && val.argindex > val.val.c->size_local_cols) error->all(FLERR, "Compute {} compute {} array is accessed out-of-range", style, val.id); } @@ -278,7 +285,8 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) : if (!val.val.f->peratom_flag) error->all(FLERR, "Compute {} fix {} does not calculate per-atom values", style, val.id); if (val.argindex == 0 && (val.val.f->size_peratom_cols != 0)) - error->all(FLERR, "Compute {} fix {} does not calculate a per-atom vector", style, val.id); + error->all(FLERR, "Compute {} fix {} does not calculate a per-atom vector", style, + val.id); if (val.argindex && (val.val.f->size_peratom_cols == 0)) error->all(FLERR, "Compute {} fix {} does not calculate a per-atom array", style, val.id); if (val.argindex && (val.argindex > val.val.f->size_peratom_cols)) @@ -296,7 +304,7 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) : } } else if (val.which == ArgInfo::VARIABLE) { - if (input_mode == LOCAL) error->all(FLERR,"Compute {} inputs must be all local"); + if (input_mode == LOCAL) error->all(FLERR, "Compute {} inputs must be all local"); val.val.v = input->variable->find(val.id.c_str()); if (val.val.v < 0) error->all(FLERR, "Variable name {} for compute {} does not exist", val.id, style); @@ -417,7 +425,8 @@ void ComputeReduce::compute_vector() } else if (mode == MINN) { if (!replace) { for (int m = 0; m < nvalues; m++) - MPI_Allreduce(&onevec[m], &vector[m], 1, MPI_DOUBLE, this->scalar_reduction_operation, world); + MPI_Allreduce(&onevec[m], &vector[m], 1, MPI_DOUBLE, this->scalar_reduction_operation, + world); } else { for (int m = 0; m < nvalues; m++) @@ -437,7 +446,8 @@ void ComputeReduce::compute_vector() } else if (mode == MAXX) { if (!replace) { for (int m = 0; m < nvalues; m++) - MPI_Allreduce(&onevec[m], &vector[m], 1, MPI_DOUBLE, this->scalar_reduction_operation, world); + MPI_Allreduce(&onevec[m], &vector[m], 1, MPI_DOUBLE, this->scalar_reduction_operation, + world); } else { for (int m = 0; m < nvalues; m++) diff --git a/src/create_box.cpp b/src/create_box.cpp index 8a74ffd7bd..93e699e06b 100644 --- a/src/create_box.cpp +++ b/src/create_box.cpp @@ -49,11 +49,13 @@ void CreateBox::command(int narg, char **arg) Region *region = nullptr; int triclinic_general = 0; - if (strcmp(arg[1],"NULL") == 0) triclinic_general = 1; + if (strcmp(arg[1], "NULL") == 0) + triclinic_general = 1; else { region = domain->get_region_by_id(arg[1]); if (!region) error->all(FLERR, "Create_box region {} does not exist", arg[1]); - if (region->bboxflag == 0) error->all(FLERR, "Create_box region does not support a bounding box"); + if (region->bboxflag == 0) + error->all(FLERR, "Create_box region does not support a bounding box"); region->init(); } @@ -77,9 +79,9 @@ void CreateBox::command(int narg, char **arg) domain->boxlo[2] = region->extent_zlo; domain->boxhi[2] = region->extent_zhi; - // region is prism - // seutp restricted triclinic box - // set simulation domain from prism params + // region is prism + // seutp restricted triclinic box + // set simulation domain from prism params } else { domain->triclinic = 1; @@ -97,17 +99,17 @@ void CreateBox::command(int narg, char **arg) if (domain->dimension == 2) { if (domain->boxlo[2] >= 0.0 || domain->boxhi[2] <= 0.0) - error->all(FLERR,"Create_box region zlo/zhi for 2d simulation must straddle 0.0"); + error->all(FLERR, "Create_box region zlo/zhi for 2d simulation must straddle 0.0"); } - // setup general triclinic box (with no region) - // read next box extent arguments to create ABC edge vectors + origin - // define_general_triclinic() converts - // ABC edge vectors + origin to restricted triclinic + // setup general triclinic box (with no region) + // read next box extent arguments to create ABC edge vectors + origin + // define_general_triclinic() converts + // ABC edge vectors + origin to restricted triclinic } else if (triclinic_general) { if (!domain->lattice->is_general_triclinic()) - error->all(FLERR,"Create_box for general triclinic requires triclnic/general lattice"); + error->all(FLERR, "Create_box for general triclinic requires triclnic/general lattice"); if (iarg + 6 > narg) utils::missing_cmd_args(FLERR, "create_box general triclinic", error); @@ -121,42 +123,50 @@ void CreateBox::command(int narg, char **arg) if (domain->dimension == 2) if (clo != -0.5 || chi != 0.5) - error->all(FLERR,"Create_box for general triclinic requires clo = -0.5 and chi = 0.5"); + error->all(FLERR, "Create_box for general triclinic requires clo = -0.5 and chi = 0.5"); // use lattice2box() to generate origin and ABC vectors // origin = abc lo // ABC vectors = hi in one dim - origin - double avec[3],bvec[3],cvec[3],origin[3]; - double px,py,pz; + double avec[3], bvec[3], cvec[3], origin[3]; + double px, py, pz; - px = alo; py = blo; pz = clo; - domain->lattice->lattice2box(px,py,pz); + px = alo; + py = blo; + pz = clo; + domain->lattice->lattice2box(px, py, pz); origin[0] = px; origin[1] = py; origin[2] = pz; - px = ahi; py = blo; pz = clo; - domain->lattice->lattice2box(px,py,pz); + px = ahi; + py = blo; + pz = clo; + domain->lattice->lattice2box(px, py, pz); avec[0] = px - origin[0]; avec[1] = py - origin[1]; avec[2] = pz - origin[2]; - px = alo; py = bhi; pz = clo; - domain->lattice->lattice2box(px,py,pz); + px = alo; + py = bhi; + pz = clo; + domain->lattice->lattice2box(px, py, pz); bvec[0] = px - origin[0]; bvec[1] = py - origin[1]; bvec[2] = pz - origin[2]; - px = alo; py = blo; pz = chi; - domain->lattice->lattice2box(px,py,pz); + px = alo; + py = blo; + pz = chi; + domain->lattice->lattice2box(px, py, pz); cvec[0] = px - origin[0]; cvec[1] = py - origin[1]; cvec[2] = pz - origin[2]; // define general triclinic box within Domain class - domain->define_general_triclinic(avec,bvec,cvec,origin); + domain->define_general_triclinic(avec, bvec, cvec, origin); } // if molecular, zero out topology info diff --git a/src/fix_efield.cpp b/src/fix_efield.cpp index 81be66b3e3..a5f02cc7c8 100644 --- a/src/fix_efield.cpp +++ b/src/fix_efield.cpp @@ -114,7 +114,8 @@ FixEfield::FixEfield(LAMMPS *lmp, int narg, char **arg) : } if (estr && pstr) - error->all(FLERR, "Must not use energy and potential keywords at the same time with fix efield"); + error->all(FLERR, + "Must not use energy and potential keywords at the same time with fix efield"); force_flag = 0; fsum[0] = fsum[1] = fsum[2] = fsum[3] = 0.0; @@ -171,7 +172,8 @@ void FixEfield::init() if (xstr) { xvar = input->variable->find(xstr); - if (xvar < 0) error->all(FLERR, "Variable {} for x-field in fix {} does not exist", xstr, style); + if (xvar < 0) + error->all(FLERR, "Variable {} for x-field in fix {} does not exist", xstr, style); if (input->variable->equalstyle(xvar)) xstyle = EQUAL; else if (input->variable->atomstyle(xvar)) @@ -182,7 +184,8 @@ void FixEfield::init() if (ystr) { yvar = input->variable->find(ystr); - if (yvar < 0) error->all(FLERR, "Variable {} for y-field in fix {} does not exist", ystr, style); + if (yvar < 0) + error->all(FLERR, "Variable {} for y-field in fix {} does not exist", ystr, style); if (input->variable->equalstyle(yvar)) ystyle = EQUAL; else if (input->variable->atomstyle(yvar)) @@ -193,7 +196,8 @@ void FixEfield::init() if (zstr) { zvar = input->variable->find(zstr); - if (zvar < 0) error->all(FLERR, "Variable {} for z-field in fix {} does not exist", zstr, style); + if (zvar < 0) + error->all(FLERR, "Variable {} for z-field in fix {} does not exist", zstr, style); if (input->variable->equalstyle(zvar)) zstyle = EQUAL; else if (input->variable->atomstyle(zvar)) @@ -213,7 +217,8 @@ void FixEfield::init() if (pstr) { pvar = input->variable->find(pstr); - if (pvar < 0) error->all(FLERR, "Variable {} for potential in fix {} does not exist", pstr, style); + if (pvar < 0) + error->all(FLERR, "Variable {} for potential in fix {} does not exist", pstr, style); if (input->variable->atomstyle(pvar)) pstyle = ATOM; else @@ -244,8 +249,10 @@ void FixEfield::init() error->all(FLERR, "Cannot use variable energy with constant efield in fix {}", style); if (varflag == CONSTANT && pstyle != NONE) error->all(FLERR, "Cannot use variable potential with constant efield in fix {}", style); - if ((varflag == EQUAL || varflag == ATOM) && update->whichflag == 2 && estyle == NONE && pstyle == NONE) - error->all(FLERR, "Must use variable energy or potential with fix {} during minimization", style); + if ((varflag == EQUAL || varflag == ATOM) && update->whichflag == 2 && estyle == NONE && + pstyle == NONE) + error->all(FLERR, "Must use variable energy or potential with fix {} during minimization", + style); if (utils::strmatch(update->integrate_style, "^respa")) { ilevel_respa = (dynamic_cast(update->integrate))->nlevels - 1; @@ -403,8 +410,10 @@ void FixEfield::post_force(int vflag) } f[i][2] += fz; fsum[3] += fz; - if (pstyle == ATOM) fsum[0] += qe2f * q[i] * efield[i][3]; - else if (estyle == ATOM) fsum[0] += efield[i][3]; + if (pstyle == ATOM) + fsum[0] += qe2f * q[i] * efield[i][3]; + else if (estyle == ATOM) + fsum[0] += efield[i][3]; } } @@ -504,8 +513,10 @@ void FixEfield::update_efield_variables() } else if (zstyle == ATOM) { input->variable->compute_atom(zvar, igroup, &efield[0][2], 4, 0); } - if (pstyle == ATOM) input->variable->compute_atom(pvar, igroup, &efield[0][3], 4, 0); - else if (estyle == ATOM) input->variable->compute_atom(evar, igroup, &efield[0][3], 4, 0); + if (pstyle == ATOM) + input->variable->compute_atom(pvar, igroup, &efield[0][3], 4, 0); + else if (estyle == ATOM) + input->variable->compute_atom(evar, igroup, &efield[0][3], 4, 0); modify->addstep_compute(update->ntimestep + 1); } From 1916d0be06496e585ab97ec5dfe1d926e9213113 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Aug 2024 11:41:56 -0400 Subject: [PATCH 064/314] add incomplete draft of quick input file lister --- tools/regression-tests/get-quick-list.py | 154 +++++++++++++++++++++++ 1 file changed, 154 insertions(+) create mode 100644 tools/regression-tests/get-quick-list.py diff --git a/tools/regression-tests/get-quick-list.py b/tools/regression-tests/get-quick-list.py new file mode 100644 index 0000000000..60bc17f784 --- /dev/null +++ b/tools/regression-tests/get-quick-list.py @@ -0,0 +1,154 @@ +#!/usr/bin/env python3 +""" +Find all example input files containing commands changed in this branch versus develop. +Companion script to run_tests.py regression tester. +""" + +import os, re, sys +from glob import glob +import subprocess + +# infer top level lammps dir +LAMMPS_DIR = os.path.realpath(os.path.join(os.path.dirname(__file__), '..', '..')) + +# get list of changed files relative to the develop branch from git +output = None +try: + output = subprocess.run('git diff --diff-filter=MA --name-status develop', + shell=True, capture_output=True) +except: + pass + +# collect header files to check for styles +headers = [] +if output: + for changed in output.stdout.decode().split(): + if (changed == 'A') or (changed == 'M'): continue + if not changed.startswith('src/'): continue + if changed.endswith('.h'): headers.append(changed) + if changed.endswith('.cpp'): headers.append(changed.replace('.cpp','.h')) + +# now loop over header files, search for XxxxStyle() macros and append style name +command = [] +atom = [] +compute = [] +fix = [] +pair = [] +body = [] +bond = [] +angle = [] +dihedral = [] +improper = [] +kspace = [] +dump = [] +region = [] +integrate = [] +minimize = [] + +style_pattern = re.compile(r"(.+)Style\((.+),(.+)\)") +upper = re.compile("[A-Z]+") +gpu = re.compile("(.+)/gpu$") +intel = re.compile("(.+)/intel$") +kokkos = re.compile("(.+)/kk$") +kokkos_skip = re.compile("(.+)/kk/(host|device)$") +omp = re.compile("(.+)/omp$") +opt = re.compile("(.+)/opt$") +removed = re.compile("(.*)Deprecated$") + +for file in headers: + with open(file) as f: + for line in f: + matches = style_pattern.findall(line) + for m in matches: + # skip over internal styles w/o explicit documentation + style = m[1] + if upper.match(style): + continue + + # skip over suffix styles: + suffix = kokkos_skip.match(style) + if suffix: + continue + suffix = gpu.match(style) + if suffix: + continue + suffix = intel.match(style) + if suffix: + continue + suffix = kokkos.match(style) + if suffix: + continue + suffix = omp.match(style) + if suffix: + continue + suffix = opt.match(style) + if suffix: + continue + deprecated = removed.match(m[2]) + if deprecated: + continue + + # register style and suffix flags + if m[0] == 'Angle': + angle.append(style) + elif m[0] == 'Atom': + atom.append(style) + elif m[0] == 'Body': + register_style(body,style,info) + elif m[0] == 'Bond': + bond.applend(style) + elif m[0] == 'Command': + command.append(style) + elif m[0] == 'Compute': + compute.append(style) + elif m[0] == 'Dihedral': + dihedral.append(style) + elif m[0] == 'Dump': + dump.append(style) + elif m[0] == 'Fix': + fix.append(style) + elif m[0] == 'Improper': + improper.append(style) + elif m[0] == 'Integrate': + integrate.append(style) + elif m[0] == 'KSpace': + kspace.append(style) + elif m[0] == 'Minimize': + minimize.append(style) + elif m[0] == 'Pair': + pair.append(style) + elif m[0] == 'Region': + region.append(style) + else: + pass + +if len(command): + print("Commands: ", '|'.join(command)) +if len(atom): + print("Atom styles: ", '|'.join(atom)) +if len(compute): + print("Compute styles: ", '|'.join(compute)) +if len(fix): + print("Fix styles: ", '|'.join(fix)) +if len(pair): + print("Pair styles: ", '|'.join(pair)) +if len(body): + print("Body styles: ", '|'.join(body)) +if len(bond): + print("Bond styles: ", '|'.join(bond)) +if len(angle): + print("Angle styles: ", '|'.join(angle)) +if len(dihedral): + print("Dihedral styles: ", '|'.join(dihedral)) +if len(improper): + print("Improper styles: ", '|'.join(improper)) +if len(kspace): + print("Kspace styles: ", '|'.join(kspace)) +if len(dump): + print("Dump styles: ", '|'.join(dump)) +if len(region): + print("Region styles: ", '|'.join(region)) +if len(integrate): + print("Integrate styles: ", '|'.join(integrate)) +if len(minimize): + print("Minimize styles: ", '|'.join(minimize)) From 022d1d795934feef29a628e571d407067c76ca6a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Aug 2024 15:41:31 -0400 Subject: [PATCH 065/314] get-quick-list.py script is feature complete --- src/REPLICA/verlet_split.cpp | 2 +- src/REPLICA/verlet_split.h | 2 +- tools/regression-tests/get-quick-list.py | 400 +++++++++++++++-------- 3 files changed, 264 insertions(+), 140 deletions(-) diff --git a/src/REPLICA/verlet_split.cpp b/src/REPLICA/verlet_split.cpp index b270ad445d..acc776efc3 100644 --- a/src/REPLICA/verlet_split.cpp +++ b/src/REPLICA/verlet_split.cpp @@ -237,7 +237,7 @@ void VerletSplit::init() tip4pflag = force->kspace->tip4pflag; // invoke parent Verlet init - + Verlet::init(); } diff --git a/src/REPLICA/verlet_split.h b/src/REPLICA/verlet_split.h index 10835e0792..3528a1fe5f 100644 --- a/src/REPLICA/verlet_split.h +++ b/src/REPLICA/verlet_split.h @@ -40,7 +40,7 @@ class VerletSplit : public Verlet { int ratio; // ratio of Rspace procs to Kspace procs int *qsize, *qdisp, *xsize, *xdisp; // MPI gather/scatter params for block comm MPI_Comm block; // communicator within one block - + int tip4pflag; // 1 if Kspace method sets tip4pflag double **f_kspace; // copy of Kspace forces on Rspace procs diff --git a/tools/regression-tests/get-quick-list.py b/tools/regression-tests/get-quick-list.py index 60bc17f784..7c9f977b74 100644 --- a/tools/regression-tests/get-quick-list.py +++ b/tools/regression-tests/get-quick-list.py @@ -4,151 +4,275 @@ Find all example input files containing commands changed in this branch versus d Companion script to run_tests.py regression tester. """ -import os, re, sys -from glob import glob -import subprocess +import os, re, sys, subprocess +from pathlib import Path -# infer top level lammps dir +if sys.version_info < (3,5): + raise BaseException("Must use at least Python 3.5") + +# infer top level LAMMPS dir LAMMPS_DIR = os.path.realpath(os.path.join(os.path.dirname(__file__), '..', '..')) -# get list of changed files relative to the develop branch from git -output = None -try: - output = subprocess.run('git diff --diff-filter=MA --name-status develop', - shell=True, capture_output=True) -except: - pass +# ---------------------------------------------------------------------- -# collect header files to check for styles -headers = [] -if output: - for changed in output.stdout.decode().split(): - if (changed == 'A') or (changed == 'M'): continue - if not changed.startswith('src/'): continue - if changed.endswith('.h'): headers.append(changed) - if changed.endswith('.cpp'): headers.append(changed.replace('.cpp','.h')) +def changed_files_from_git(branch='develop'): + """ + Return list of changed file from git. -# now loop over header files, search for XxxxStyle() macros and append style name -command = [] -atom = [] -compute = [] -fix = [] -pair = [] -body = [] -bond = [] -angle = [] -dihedral = [] -improper = [] -kspace = [] -dump = [] -region = [] -integrate = [] -minimize = [] + This function queries git to return the list of changed files on + the current branch relative to a given branch (default is 'develop'). -style_pattern = re.compile(r"(.+)Style\((.+),(.+)\)") -upper = re.compile("[A-Z]+") -gpu = re.compile("(.+)/gpu$") -intel = re.compile("(.+)/intel$") -kokkos = re.compile("(.+)/kk$") -kokkos_skip = re.compile("(.+)/kk/(host|device)$") -omp = re.compile("(.+)/omp$") -opt = re.compile("(.+)/opt$") -removed = re.compile("(.*)Deprecated$") + param branch: branch to compare with + type branch: string + return: path names of files with changes relative to the repository root + rtype: list of strings + """ -for file in headers: - with open(file) as f: - for line in f: - matches = style_pattern.findall(line) - for m in matches: - # skip over internal styles w/o explicit documentation - style = m[1] - if upper.match(style): - continue + # get list of changed files relative to the develop branch from git + output = None + try: + output = subprocess.run('git diff --diff-filter=MA --name-status develop', + shell=True, capture_output=True) + except: + pass - # skip over suffix styles: - suffix = kokkos_skip.match(style) - if suffix: - continue - suffix = gpu.match(style) - if suffix: - continue - suffix = intel.match(style) - if suffix: - continue - suffix = kokkos.match(style) - if suffix: - continue - suffix = omp.match(style) - if suffix: - continue - suffix = opt.match(style) - if suffix: - continue - deprecated = removed.match(m[2]) - if deprecated: - continue + # collect header files to check for styles + # - skip files that don't end in '.h' or '.cpp' + # - skip paths that don't start with 'src/' + # - replace '.cpp' with '.h' w/o checking it exists + headers = [] + # output will have a letter 'A' or 'M' for added or modified files followed by pathname + # append iterms to list and return it + if output: + for changed in output.stdout.decode().split(): + if (changed == 'A') or (changed == 'M'): continue + if not changed.startswith('src/'): continue + if changed.endswith('.h'): headers.append(changed) + if changed.endswith('.cpp'): headers.append(changed.replace('.cpp','.h')) + return headers - # register style and suffix flags - if m[0] == 'Angle': - angle.append(style) - elif m[0] == 'Atom': - atom.append(style) - elif m[0] == 'Body': - register_style(body,style,info) - elif m[0] == 'Bond': - bond.applend(style) - elif m[0] == 'Command': - command.append(style) - elif m[0] == 'Compute': - compute.append(style) - elif m[0] == 'Dihedral': - dihedral.append(style) - elif m[0] == 'Dump': - dump.append(style) - elif m[0] == 'Fix': - fix.append(style) - elif m[0] == 'Improper': - improper.append(style) - elif m[0] == 'Integrate': - integrate.append(style) - elif m[0] == 'KSpace': - kspace.append(style) - elif m[0] == 'Minimize': - minimize.append(style) - elif m[0] == 'Pair': - pair.append(style) - elif m[0] == 'Region': - region.append(style) - else: - pass +# ---------------------------------------------------------------------- -if len(command): - print("Commands: ", '|'.join(command)) -if len(atom): - print("Atom styles: ", '|'.join(atom)) -if len(compute): - print("Compute styles: ", '|'.join(compute)) -if len(fix): - print("Fix styles: ", '|'.join(fix)) -if len(pair): - print("Pair styles: ", '|'.join(pair)) -if len(body): - print("Body styles: ", '|'.join(body)) -if len(bond): - print("Bond styles: ", '|'.join(bond)) -if len(angle): - print("Angle styles: ", '|'.join(angle)) -if len(dihedral): - print("Dihedral styles: ", '|'.join(dihedral)) -if len(improper): - print("Improper styles: ", '|'.join(improper)) -if len(kspace): - print("Kspace styles: ", '|'.join(kspace)) -if len(dump): - print("Dump styles: ", '|'.join(dump)) -if len(region): - print("Region styles: ", '|'.join(region)) -if len(integrate): - print("Integrate styles: ", '|'.join(integrate)) -if len(minimize): - print("Minimize styles: ", '|'.join(minimize)) +def get_command_from_header(headers, topdir="."): + """ + Loop over list of header files and extract style names, if present. + + LAMMPS commands have macros XxxxStyle() that connects a string with a class. + We search the header files for those macros, extract the string and append + it to a list in a dictionary of different types of styles. We skip over known + suffixes and deprecated commands. + + param headers: header files to check for commands + type headers: + return: dictionary with lists of style names + rtype: dict + """ + + styles = {} + styles['command'] = [] + styles['atom'] = [] + styles['compute'] = [] + styles['fix'] = [] + styles['pair'] = [] + styles['body'] = [] + styles['bond'] = [] + styles['angle'] = [] + styles['dihedral'] = [] + styles['improper'] = [] + styles['kspace'] = [] + styles['dump'] = [] + styles['region'] = [] + styles['integrate'] = [] + styles['minimize'] = [] + + # some regex + style_pattern = re.compile(r"(.+)Style\((.+),(.+)\)") + upper = re.compile("[A-Z]+") + gpu = re.compile("(.+)/gpu$") + intel = re.compile("(.+)/intel$") + kokkos = re.compile("(.+)/kk$") + kokkos_skip = re.compile("(.+)/kk/(host|device)$") + omp = re.compile("(.+)/omp$") + opt = re.compile("(.+)/opt$") + removed = re.compile("(.*)Deprecated$") + + for file in headers: + # don't fail if file is not present + try: + with open(os.path.join(topdir,file)) as f: + for line in f: + matches = style_pattern.findall(line) + for m in matches: + # skip over internal styles w/o explicit documentation + style = m[1] + if upper.match(style): + continue + + # skip over suffix styles: + suffix = kokkos_skip.match(style) + if suffix: + continue + suffix = gpu.match(style) + if suffix: + continue + suffix = intel.match(style) + if suffix: + continue + suffix = kokkos.match(style) + if suffix: + continue + suffix = omp.match(style) + if suffix: + continue + suffix = opt.match(style) + if suffix: + continue + deprecated = removed.match(m[2]) + if deprecated: + continue + + # register style and suffix flags + if m[0] == 'Angle': + styles['angle'].append(style) + elif m[0] == 'Atom': + styles['atom'].append(style) + elif m[0] == 'Body': + styles['body'].append(style) + elif m[0] == 'Bond': + styles['bond'].applend(style) + elif m[0] == 'Command': + styles['command'].append(style) + elif m[0] == 'Compute': + styles['compute'].append(style) + elif m[0] == 'Dihedral': + styles['dihedral'].append(style) + elif m[0] == 'Dump': + styles['dump'].append(style) + elif m[0] == 'Fix': + styles['fix'].append(style) + elif m[0] == 'Improper': + styles['improper'].append(style) + elif m[0] == 'Integrate': + styles['integrate'].append(style) + elif m[0] == 'KSpace': + styles['kspace'].append(style) + elif m[0] == 'Minimize': + styles['minimize'].append(style) + elif m[0] == 'Pair': + styles['pair'].append(style) + elif m[0] == 'Region': + styles['region'].append(style) + else: + pass + # header file not found or not readable + except: + pass + return styles + +# ---------------------------------------------------------------------- + +def make_regex(styles): + """Convert dictionary with styles into a regular expression to scan input files with + + This will construct a regular expression matching LAMMPS commands. Ignores continuation + + param styles: dictionary with style names + type styles: dict + return: compiled regular expression + rtype: regex + """ + + restring = "^\\s*(" + if len(styles['command']): + restring += '(' + '|'.join(styles['command']) + ')|' + if len(styles['atom']): + restring += '(atom_style\\s+(' + '|'.join(styles['atom']) + '))|' + if len(styles['compute']): + restring += '(compute\\s+\\S+\\s+\\S+\\s+(' + '|'.join(styles['compute']) + '))|' + if len(styles['fix']): + restring += '(fix\\s+\\S+\\s+\\S+\\s+(' + '|'.join(styles['fix']) + '))|' + if len(styles['pair']): + restring += '(pair_style\\s+(' + '|'.join(styles['pair']) + '))|' + if len(styles['body']): + restring += '(atom_style\\s+body\\s+(' + '|'.join(styles['body']) + '))|' + if len(styles['bond']): + restring += '(bond_style\\s+(' + '|'.join(styles['bond']) + '))|' + if len(styles['angle']): + restring += '(angle_style\\s+(' + '|'.join(styles['angle']) + '))|' + if len(styles['dihedral']): + restring += '(dihedral_style\\s+(' + '|'.join(styles['dihedral']) + '))|' + if len(styles['improper']): + restring += '(improper_style\\s+(' + '|'.join(styles['improper']) + '))|' + if len(styles['kspace']): + restring += '(kspace_style\\s+(' + '|'.join(styles['kspace']) + '))|' + if len(styles['dump']): + restring += '(dump\\s+\\S+\\s+\\S+\\s+(' + '|'.join(styles['dump']) + '))|' + if len(styles['region']): + restring += '(region\\s+(' + '|'.join(styles['region']) + '))|' + if len(styles['integrate']): + restring += '(run_style\\s+(' + '|'.join(styles['integrate']) + '))|' + if len(styles['minimize']): + restring += '(min_style\\s+(' + '|'.join(styles['minimize']) + '))|' + + # replace last (pipe) character with closing parenthesis + length = len(restring) + restring = restring[:length-1] + ')' + # return compiled regex or None + if length > 5: + return re.compile(restring) + else: + return None + +# ---------------------------------------------------------------------- + +def get_examples_using_styles(regex, examples='examples'): + """ + Loop through LAMMPS examples tree and find all files staring with 'in.' + that have at least one line matching the regex. + + param regex: pattern matching LAMMPS commands + type regex: compiled regex + param example: path where to start looking for examples recursively + type example: string + return: list of matching example inputs + rtype: list of strings + """ + + inputs = [] + for filename in Path(examples).rglob('in.*'): + with open(filename) as f: + for line in f: + matches = regex.match(line) + if matches: + inputs.append(filename) + break + return inputs + +# ---------------------------------------------------------------------- +# ---------------------------------------------------------------------- + +if __name__ == "__main__": + headers = changed_files_from_git('develop') + styles = get_command_from_header(headers, LAMMPS_DIR) + inputs = get_examples_using_styles(make_regex(styles), os.path.join(LAMMPS_DIR,'examples')) + + print("Suggested inputs for testing:") + for inp in inputs: + print(inp) + + print("Found changes to the following styles:") + print("Commands: ", styles['command']) + print("Atom styles: ", styles['atom']) + print("Compute styles: ", styles['compute']) + print("Fix styles: ", styles['fix']) + print("Pair styles: ", styles['pair']) + print("Body styles: ", styles['body']) + print("Bond styles: ", styles['bond']) + print("Angle styles: ", styles['angle']) + print("Dihedral styles: ", styles['dihedral']) + print("Improper styles: ", styles['improper']) + print("Kspace styles: ", styles['kspace']) + print("Dump styles: ", styles['dump']) + print("Region styles: ", styles['region']) + print("Integrate styles: ", styles['integrate']) + print("Minimize styles: ", styles['minimize']) From 66d6804d2341d0c8dd533c99ee894a151381bf06 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Aug 2024 15:43:55 -0400 Subject: [PATCH 066/314] apply clang-format to some pair style headers --- src/DIPOLE/pair_lj_sf_dipole_sf.h | 2 +- src/GPU/pair_amoeba_gpu.h | 3 +-- src/GPU/pair_hippo_gpu.h | 3 +-- src/GRANULAR/pair_granular.h | 2 +- src/INTERLAYER/pair_aip_water_2dm.h | 1 - src/INTERLAYER/pair_ilp_graphene_hbn.h | 7 ++++++- src/LEPTON/pair_lepton_coul.h | 4 ++-- src/LEPTON/pair_lepton_sphere.h | 2 +- src/MANYBODY/pair_bop.h | 6 +++--- src/MANYBODY/pair_meam_spline.h | 10 ++-------- src/MANYBODY/pair_meam_sw_spline.h | 10 ++-------- src/MANYBODY/pair_rebomos.h | 2 +- src/MANYBODY/pair_tersoff_mod_c.h | 2 +- src/ML-PACE/pair_pace.h | 2 +- src/ML-QUIP/pair_quip.h | 2 ++ src/OPT/pair_aip_water_2dm_opt.h | 4 ++-- src/OPT/pair_ilp_graphene_hbn_opt.h | 5 ++--- 17 files changed, 29 insertions(+), 38 deletions(-) diff --git a/src/DIPOLE/pair_lj_sf_dipole_sf.h b/src/DIPOLE/pair_lj_sf_dipole_sf.h index 892c227a7a..df01e3dacd 100644 --- a/src/DIPOLE/pair_lj_sf_dipole_sf.h +++ b/src/DIPOLE/pair_lj_sf_dipole_sf.h @@ -26,7 +26,7 @@ namespace LAMMPS_NS { class PairLJSFDipoleSF : public Pair { public: - PairLJSFDipoleSF(class LAMMPS *_lmp) : Pair(_lmp){}; + PairLJSFDipoleSF(class LAMMPS *_lmp) : Pair(_lmp) {}; ~PairLJSFDipoleSF() override; void compute(int, int) override; void settings(int, char **) override; diff --git a/src/GPU/pair_amoeba_gpu.h b/src/GPU/pair_amoeba_gpu.h index c90339585b..3f5f89424c 100644 --- a/src/GPU/pair_amoeba_gpu.h +++ b/src/GPU/pair_amoeba_gpu.h @@ -64,8 +64,7 @@ class PairAmoebaGPU : public PairAmoeba { void udirect2b_cpu(); - template - void compute_force_from_torque(const numtyp*, double**, double*); + template void compute_force_from_torque(const numtyp *, double **, double *); }; } // namespace LAMMPS_NS diff --git a/src/GPU/pair_hippo_gpu.h b/src/GPU/pair_hippo_gpu.h index 5f36d6e71f..d00c490243 100644 --- a/src/GPU/pair_hippo_gpu.h +++ b/src/GPU/pair_hippo_gpu.h @@ -65,8 +65,7 @@ class PairHippoGPU : public PairAmoeba { void udirect2b_cpu(); - template - void compute_force_from_torque(const numtyp*, double**, double*); + template void compute_force_from_torque(const numtyp *, double **, double *); }; } // namespace LAMMPS_NS diff --git a/src/GRANULAR/pair_granular.h b/src/GRANULAR/pair_granular.h index 46c5570543..f94f4f5dff 100644 --- a/src/GRANULAR/pair_granular.h +++ b/src/GRANULAR/pair_granular.h @@ -75,7 +75,7 @@ class PairGranular : public Pair { // granular models int nmodels, maxmodels; - class Granular_NS::GranularModel** models_list; + class Granular_NS::GranularModel **models_list; int **types_indices; // optional user-specified global cutoff, per-type user-specified cutoffs diff --git a/src/INTERLAYER/pair_aip_water_2dm.h b/src/INTERLAYER/pair_aip_water_2dm.h index 295cdfffb9..91f9395214 100644 --- a/src/INTERLAYER/pair_aip_water_2dm.h +++ b/src/INTERLAYER/pair_aip_water_2dm.h @@ -30,7 +30,6 @@ class PairAIPWATER2DM : virtual public PairILPTMD { protected: void settings(int, char **) override; - }; } // namespace LAMMPS_NS diff --git a/src/INTERLAYER/pair_ilp_graphene_hbn.h b/src/INTERLAYER/pair_ilp_graphene_hbn.h index e151ecc801..5d5c1cce54 100644 --- a/src/INTERLAYER/pair_ilp_graphene_hbn.h +++ b/src/INTERLAYER/pair_ilp_graphene_hbn.h @@ -39,7 +39,12 @@ class PairILPGrapheneHBN : public Pair { static constexpr int NPARAMS_PER_LINE = 13; - enum { ILP_GrhBN, ILP_TMD, SAIP_METAL, AIP_WATER_2DM }; // for telling class variants apart in shared code + enum { + ILP_GrhBN, + ILP_TMD, + SAIP_METAL, + AIP_WATER_2DM + }; // for telling class variants apart in shared code protected: int me; diff --git a/src/LEPTON/pair_lepton_coul.h b/src/LEPTON/pair_lepton_coul.h index 8153792bd5..c58177c6cb 100644 --- a/src/LEPTON/pair_lepton_coul.h +++ b/src/LEPTON/pair_lepton_coul.h @@ -27,8 +27,8 @@ namespace LAMMPS_NS { class PairLeptonCoul : public PairLepton { public: - PairLeptonCoul(class LAMMPS *_lmp) : PairLepton(_lmp){}; - ~PairLeptonCoul() override{}; + PairLeptonCoul(class LAMMPS *_lmp) : PairLepton(_lmp) {}; + ~PairLeptonCoul() override {}; void compute(int, int) override; void settings(int, char **) override; void init_style() override; diff --git a/src/LEPTON/pair_lepton_sphere.h b/src/LEPTON/pair_lepton_sphere.h index ab586a309b..9e2642ac50 100644 --- a/src/LEPTON/pair_lepton_sphere.h +++ b/src/LEPTON/pair_lepton_sphere.h @@ -27,7 +27,7 @@ namespace LAMMPS_NS { class PairLeptonSphere : public PairLepton { public: - PairLeptonSphere(class LAMMPS *_lmp) : PairLepton(_lmp){}; + PairLeptonSphere(class LAMMPS *_lmp) : PairLepton(_lmp) {}; void compute(int, int) override; void settings(int, char **) override; diff --git a/src/MANYBODY/pair_bop.h b/src/MANYBODY/pair_bop.h index b210d1cc07..cdc6033f00 100644 --- a/src/MANYBODY/pair_bop.h +++ b/src/MANYBODY/pair_bop.h @@ -57,18 +57,18 @@ class PairBOP : public Pair { struct PairList1 { double r, dis[3]; double betaS, dBetaS, betaP, dBetaP, rep, dRep; - PairList1(){}; + PairList1() {}; }; struct PairList2 { double r, dis[3]; double rep, dRep; - PairList2(){}; + PairList2() {}; }; struct TripleList { double G, dG, cosAng, dCosAngi[3], dCosAngj[3], dCosAngk[3]; - TripleList(){}; + TripleList() {}; }; struct B_SG { diff --git a/src/MANYBODY/pair_meam_spline.h b/src/MANYBODY/pair_meam_spline.h index ee09b045cf..47f3f3d8df 100644 --- a/src/MANYBODY/pair_meam_spline.h +++ b/src/MANYBODY/pair_meam_spline.h @@ -197,16 +197,10 @@ class PairMEAMSpline : public Pair { } /// Returns the number of bytes used by this function object. - double memory_usage() const - { - return sizeof(*this) + sizeof(X[0]) * N * 3; - } + double memory_usage() const { return sizeof(*this) + sizeof(X[0]) * N * 3; } /// Returns the cutoff radius of this function. - double cutoff() const - { - return X[N - 1]; - } + double cutoff() const { return X[N - 1]; } /// Writes a Gnuplot script that plots the spline function. void writeGnuplot(const char *filename, const char *title = nullptr) const; diff --git a/src/MANYBODY/pair_meam_sw_spline.h b/src/MANYBODY/pair_meam_sw_spline.h index 9123f8c560..a5c1b0ffd4 100644 --- a/src/MANYBODY/pair_meam_sw_spline.h +++ b/src/MANYBODY/pair_meam_sw_spline.h @@ -187,16 +187,10 @@ class PairMEAMSWSpline : public Pair { } /// Returns the number of bytes used by this function object. - double memory_usage() const - { - return sizeof(*this) + sizeof(X[0]) * N * 3; - } + double memory_usage() const { return sizeof(*this) + sizeof(X[0]) * N * 3; } /// Returns the cutoff radius of this function. - double cutoff() const - { - return X[N - 1]; - } + double cutoff() const { return X[N - 1]; } /// Writes a Gnuplot script that plots the spline function. void writeGnuplot(const char *filename, const char *title = nullptr) const; diff --git a/src/MANYBODY/pair_rebomos.h b/src/MANYBODY/pair_rebomos.h index 856a52ca81..d36eb41a74 100644 --- a/src/MANYBODY/pair_rebomos.h +++ b/src/MANYBODY/pair_rebomos.h @@ -49,7 +49,7 @@ class PairREBOMoS : public Pair { int *REBO_numneigh; // # of pair neighbors for each atom int **REBO_firstneigh; // ptr to 1st neighbor of each atom - double *nM, *nS; // sum of weighting fns with REBO neighs + double *nM, *nS; // sum of weighting fns with REBO neighs double rcmin[2][2], rcmax[2][2], rcmaxsq[2][2], rcmaxp[2][2]; double Q[2][2], alpha[2][2], A[2][2], BIJc[2][2], Beta[2][2]; diff --git a/src/MANYBODY/pair_tersoff_mod_c.h b/src/MANYBODY/pair_tersoff_mod_c.h index aff1883bbd..8cea97baaf 100644 --- a/src/MANYBODY/pair_tersoff_mod_c.h +++ b/src/MANYBODY/pair_tersoff_mod_c.h @@ -26,7 +26,7 @@ namespace LAMMPS_NS { class PairTersoffMODC : public PairTersoffMOD { public: - PairTersoffMODC(class LAMMPS *lmp) : PairTersoffMOD(lmp){}; + PairTersoffMODC(class LAMMPS *lmp) : PairTersoffMOD(lmp) {}; static constexpr int NPARAMS_PER_LINE = 21; diff --git a/src/ML-PACE/pair_pace.h b/src/ML-PACE/pair_pace.h index 5cff7045fa..a972e857d2 100644 --- a/src/ML-PACE/pair_pace.h +++ b/src/ML-PACE/pair_pace.h @@ -55,7 +55,7 @@ class PairPACE : public Pair { int nmax_corerep; virtual void allocate(); - double *corerep_factor; //per-atom core-rep factor (= 1 - fcut) + double *corerep_factor; //per-atom core-rep factor (= 1 - fcut) int flag_corerep_factor; double **scale; diff --git a/src/ML-QUIP/pair_quip.h b/src/ML-QUIP/pair_quip.h index 2cbbcd4af8..7f23ab4478 100644 --- a/src/ML-QUIP/pair_quip.h +++ b/src/ML-QUIP/pair_quip.h @@ -43,8 +43,10 @@ class PairQUIP : public Pair { double init_one(int, int) override; void allocate(); void *extract(const char *, int &); + protected: double scale; + private: double cutoff; int *quip_potential; diff --git a/src/OPT/pair_aip_water_2dm_opt.h b/src/OPT/pair_aip_water_2dm_opt.h index 50b5043360..18eee58d72 100644 --- a/src/OPT/pair_aip_water_2dm_opt.h +++ b/src/OPT/pair_aip_water_2dm_opt.h @@ -1,4 +1,4 @@ - /* -*- c++ -*- ---------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories LAMMPS development team: developers@lammps.org @@ -20,8 +20,8 @@ PairStyle(aip/water/2dm/opt,PairAIPWATER2DMOpt); #ifndef LMP_PAIR_AIP_WATER_2DM_OPT_H #define LMP_PAIR_AIP_WATER_2DM_OPT_H -#include "pair_ilp_graphene_hbn_opt.h" #include "pair_aip_water_2dm.h" +#include "pair_ilp_graphene_hbn_opt.h" namespace LAMMPS_NS { diff --git a/src/OPT/pair_ilp_graphene_hbn_opt.h b/src/OPT/pair_ilp_graphene_hbn_opt.h index 01b66bb2fa..f2fa30d595 100644 --- a/src/OPT/pair_ilp_graphene_hbn_opt.h +++ b/src/OPT/pair_ilp_graphene_hbn_opt.h @@ -35,8 +35,8 @@ class PairILPGrapheneHBNOpt : virtual public PairILPGrapheneHBN { protected: void update_internal_list(); template - void calc_atom_normal(int i, int itype, int *ILP_neigh, int nneigh, double *normal, double (*dnormdri)[3], - double (*dnormdrk)[3][3]); + void calc_atom_normal(int i, int itype, int *ILP_neigh, int nneigh, double *normal, + double (*dnormdri)[3], double (*dnormdrk)[3][3]); template void eval(); int *layered_neigh; @@ -51,7 +51,6 @@ class PairILPGrapheneHBNOpt : virtual public PairILPGrapheneHBN { SAIP_BNCH, WATER, }; - }; } // namespace LAMMPS_NS From db9a618a7b7bc4befdd36806e8fd32b72162c3d9 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Aug 2024 15:51:15 -0400 Subject: [PATCH 067/314] more fault tolerance --- tools/regression-tests/get-quick-list.py | 9 +++++---- 1 file changed, 5 insertions(+), 4 deletions(-) diff --git a/tools/regression-tests/get-quick-list.py b/tools/regression-tests/get-quick-list.py index 7c9f977b74..ff8077b20e 100644 --- a/tools/regression-tests/get-quick-list.py +++ b/tools/regression-tests/get-quick-list.py @@ -242,10 +242,11 @@ def get_examples_using_styles(regex, examples='examples'): for filename in Path(examples).rglob('in.*'): with open(filename) as f: for line in f: - matches = regex.match(line) - if matches: - inputs.append(filename) - break + if line: + matches = regex.match(line) + if matches: + inputs.append(filename) + break return inputs # ---------------------------------------------------------------------- From 27ff1fa5d4efcc5824dadf56c323f5e3ca8622d7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Aug 2024 15:57:28 -0400 Subject: [PATCH 068/314] pass string instead of compiled regexp --- tools/regression-tests/get-quick-list.py | 21 ++++++++++----------- 1 file changed, 10 insertions(+), 11 deletions(-) diff --git a/tools/regression-tests/get-quick-list.py b/tools/regression-tests/get-quick-list.py index ff8077b20e..70dfafa99b 100644 --- a/tools/regression-tests/get-quick-list.py +++ b/tools/regression-tests/get-quick-list.py @@ -10,7 +10,7 @@ from pathlib import Path if sys.version_info < (3,5): raise BaseException("Must use at least Python 3.5") -# infer top level LAMMPS dir +# infer top level LAMMPS dir from filename LAMMPS_DIR = os.path.realpath(os.path.join(os.path.dirname(__file__), '..', '..')) # ---------------------------------------------------------------------- @@ -178,8 +178,8 @@ def make_regex(styles): param styles: dictionary with style names type styles: dict - return: compiled regular expression - rtype: regex + return: combined regular expression string + rtype: string """ restring = "^\\s*(" @@ -217,9 +217,9 @@ def make_regex(styles): # replace last (pipe) character with closing parenthesis length = len(restring) restring = restring[:length-1] + ')' - # return compiled regex or None + # return combined regex string if length > 5: - return re.compile(restring) + return restring else: return None @@ -230,7 +230,7 @@ def get_examples_using_styles(regex, examples='examples'): Loop through LAMMPS examples tree and find all files staring with 'in.' that have at least one line matching the regex. - param regex: pattern matching LAMMPS commands + param regex: string pattern matching LAMMPS commands type regex: compiled regex param example: path where to start looking for examples recursively type example: string @@ -238,15 +238,14 @@ def get_examples_using_styles(regex, examples='examples'): rtype: list of strings """ + commands = re.compile(regex) inputs = [] for filename in Path(examples).rglob('in.*'): with open(filename) as f: for line in f: - if line: - matches = regex.match(line) - if matches: - inputs.append(filename) - break + if commands.match(line): + inputs.append(filename) + break return inputs # ---------------------------------------------------------------------- From f3df42ec02adb2efb9556d051c2a47cb87a38626 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Aug 2024 16:07:26 -0400 Subject: [PATCH 069/314] include debug info --- tools/regression-tests/get-quick-list.py | 9 ++++++++- 1 file changed, 8 insertions(+), 1 deletion(-) diff --git a/tools/regression-tests/get-quick-list.py b/tools/regression-tests/get-quick-list.py index 70dfafa99b..9cabce0c92 100644 --- a/tools/regression-tests/get-quick-list.py +++ b/tools/regression-tests/get-quick-list.py @@ -238,6 +238,7 @@ def get_examples_using_styles(regex, examples='examples'): rtype: list of strings """ + print("type ", type(regex)) commands = re.compile(regex) inputs = [] for filename in Path(examples).rglob('in.*'): @@ -252,14 +253,20 @@ def get_examples_using_styles(regex, examples='examples'): # ---------------------------------------------------------------------- if __name__ == "__main__": + headers = changed_files_from_git('develop') + print("headers\n", headers) styles = get_command_from_header(headers, LAMMPS_DIR) - inputs = get_examples_using_styles(make_regex(styles), os.path.join(LAMMPS_DIR,'examples')) + print("styles\n", styles) + regex = make_regex(styles) + print("regex: ", regex) + inputs = get_examples_using_styles(regex, os.path.join(LAMMPS_DIR,'examples')) print("Suggested inputs for testing:") for inp in inputs: print(inp) + print(type(make_regex(styles))) print("Found changes to the following styles:") print("Commands: ", styles['command']) print("Atom styles: ", styles['atom']) From f1f7eb01c84fa1a5a4cf0cc9e5fe78eee3c0ccb1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Aug 2024 16:15:06 -0400 Subject: [PATCH 070/314] tweak settings in action --- .github/workflows/quick-regression.yml | 2 ++ 1 file changed, 2 insertions(+) diff --git a/.github/workflows/quick-regression.yml b/.github/workflows/quick-regression.yml index 4c029758ab..49424ca26f 100644 --- a/.github/workflows/quick-regression.yml +++ b/.github/workflows/quick-regression.yml @@ -25,6 +25,8 @@ jobs: uses: actions/checkout@v4 with: fetch-depth: 2000 + fetch-tags: true + show-progress: false - name: Install extra packages run: | From 50cd510e7930f5c074bcd2229c593a85c915169a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Aug 2024 16:16:26 -0400 Subject: [PATCH 071/314] no merge commit so we get differences --- .github/workflows/quick-regression.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/quick-regression.yml b/.github/workflows/quick-regression.yml index 49424ca26f..c1fe0f7fd8 100644 --- a/.github/workflows/quick-regression.yml +++ b/.github/workflows/quick-regression.yml @@ -24,8 +24,8 @@ jobs: - name: Checkout repository uses: actions/checkout@v4 with: + ref: ${{ github.event.pull_request.head.sha }} fetch-depth: 2000 - fetch-tags: true show-progress: false - name: Install extra packages From 1c5c3b41a91f71bbf5c04b8fa6d4872792595fc1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Aug 2024 16:20:27 -0400 Subject: [PATCH 072/314] more debugging --- .github/workflows/quick-regression.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/workflows/quick-regression.yml b/.github/workflows/quick-regression.yml index c1fe0f7fd8..d4e51a31e6 100644 --- a/.github/workflows/quick-regression.yml +++ b/.github/workflows/quick-regression.yml @@ -69,4 +69,5 @@ jobs: - name: Run Selected Regression Tests shell: bash run: | + git diff develop..HEAD python3 tools/regression-tests/get-quick-list.py From 613e053373ff5e8a461b39ee002336c717b74281 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Aug 2024 16:23:57 -0400 Subject: [PATCH 073/314] check out whole history --- .github/workflows/quick-regression.yml | 2 +- tools/regression-tests/get-quick-list.py | 6 ++---- 2 files changed, 3 insertions(+), 5 deletions(-) diff --git a/.github/workflows/quick-regression.yml b/.github/workflows/quick-regression.yml index d4e51a31e6..8c52db0ebd 100644 --- a/.github/workflows/quick-regression.yml +++ b/.github/workflows/quick-regression.yml @@ -25,7 +25,7 @@ jobs: uses: actions/checkout@v4 with: ref: ${{ github.event.pull_request.head.sha }} - fetch-depth: 2000 + fetch-depth: 0 show-progress: false - name: Install extra packages diff --git a/tools/regression-tests/get-quick-list.py b/tools/regression-tests/get-quick-list.py index 9cabce0c92..47a3a07b9b 100644 --- a/tools/regression-tests/get-quick-list.py +++ b/tools/regression-tests/get-quick-list.py @@ -238,7 +238,6 @@ def get_examples_using_styles(regex, examples='examples'): rtype: list of strings """ - print("type ", type(regex)) commands = re.compile(regex) inputs = [] for filename in Path(examples).rglob('in.*'): @@ -257,10 +256,9 @@ if __name__ == "__main__": headers = changed_files_from_git('develop') print("headers\n", headers) styles = get_command_from_header(headers, LAMMPS_DIR) - print("styles\n", styles) regex = make_regex(styles) - print("regex: ", regex) - inputs = get_examples_using_styles(regex, os.path.join(LAMMPS_DIR,'examples')) + if regex: + inputs = get_examples_using_styles(regex, os.path.join(LAMMPS_DIR,'examples')) print("Suggested inputs for testing:") for inp in inputs: From a204f8e69f5111bf155eb86aba8a45b44cece1e5 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Aug 2024 16:30:02 -0400 Subject: [PATCH 074/314] refer to branch with origin/develop --- .github/workflows/quick-regression.yml | 1 - tools/regression-tests/get-quick-list.py | 3 +-- 2 files changed, 1 insertion(+), 3 deletions(-) diff --git a/.github/workflows/quick-regression.yml b/.github/workflows/quick-regression.yml index 8c52db0ebd..b8fe12ba14 100644 --- a/.github/workflows/quick-regression.yml +++ b/.github/workflows/quick-regression.yml @@ -69,5 +69,4 @@ jobs: - name: Run Selected Regression Tests shell: bash run: | - git diff develop..HEAD python3 tools/regression-tests/get-quick-list.py diff --git a/tools/regression-tests/get-quick-list.py b/tools/regression-tests/get-quick-list.py index 47a3a07b9b..44f6d90770 100644 --- a/tools/regression-tests/get-quick-list.py +++ b/tools/regression-tests/get-quick-list.py @@ -253,8 +253,7 @@ def get_examples_using_styles(regex, examples='examples'): if __name__ == "__main__": - headers = changed_files_from_git('develop') - print("headers\n", headers) + headers = changed_files_from_git('origin/develop') styles = get_command_from_header(headers, LAMMPS_DIR) regex = make_regex(styles) if regex: From dc4e4988a9d62e7a39bab9f66be6e855b7785ace Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Aug 2024 16:37:35 -0400 Subject: [PATCH 075/314] do not fetch specific commit hash --- .github/workflows/quick-regression.yml | 4 +++- tools/regression-tests/get-quick-list.py | 7 +++---- 2 files changed, 6 insertions(+), 5 deletions(-) diff --git a/.github/workflows/quick-regression.yml b/.github/workflows/quick-regression.yml index b8fe12ba14..a4bb55dffc 100644 --- a/.github/workflows/quick-regression.yml +++ b/.github/workflows/quick-regression.yml @@ -24,7 +24,6 @@ jobs: - name: Checkout repository uses: actions/checkout@v4 with: - ref: ${{ github.event.pull_request.head.sha }} fetch-depth: 0 show-progress: false @@ -69,4 +68,7 @@ jobs: - name: Run Selected Regression Tests shell: bash run: | + git branch + git branch -r + git diff origin/develop..HEAD python3 tools/regression-tests/get-quick-list.py diff --git a/tools/regression-tests/get-quick-list.py b/tools/regression-tests/get-quick-list.py index 44f6d90770..61ae31a7b3 100644 --- a/tools/regression-tests/get-quick-list.py +++ b/tools/regression-tests/get-quick-list.py @@ -258,10 +258,9 @@ if __name__ == "__main__": regex = make_regex(styles) if regex: inputs = get_examples_using_styles(regex, os.path.join(LAMMPS_DIR,'examples')) - - print("Suggested inputs for testing:") - for inp in inputs: - print(inp) + print("Suggested inputs for testing:") + for inp in inputs: + print(inp) print(type(make_regex(styles))) print("Found changes to the following styles:") From bda862a3a29d6f27b7ad7ddd463c3012dd7d0eb4 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Aug 2024 16:50:03 -0400 Subject: [PATCH 076/314] actually honor the branch argument --- .github/workflows/quick-regression.yml | 3 --- tools/regression-tests/get-quick-list.py | 2 +- 2 files changed, 1 insertion(+), 4 deletions(-) diff --git a/.github/workflows/quick-regression.yml b/.github/workflows/quick-regression.yml index a4bb55dffc..bee8835e3f 100644 --- a/.github/workflows/quick-regression.yml +++ b/.github/workflows/quick-regression.yml @@ -68,7 +68,4 @@ jobs: - name: Run Selected Regression Tests shell: bash run: | - git branch - git branch -r - git diff origin/develop..HEAD python3 tools/regression-tests/get-quick-list.py diff --git a/tools/regression-tests/get-quick-list.py b/tools/regression-tests/get-quick-list.py index 61ae31a7b3..92f26b054b 100644 --- a/tools/regression-tests/get-quick-list.py +++ b/tools/regression-tests/get-quick-list.py @@ -31,7 +31,7 @@ def changed_files_from_git(branch='develop'): # get list of changed files relative to the develop branch from git output = None try: - output = subprocess.run('git diff --diff-filter=MA --name-status develop', + output = subprocess.run('git diff --diff-filter=MA --name-status ' + branch, shell=True, capture_output=True) except: pass From abbfa9470e2344e7db97d16bcfa3937c8da7f131 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Aug 2024 17:07:12 -0400 Subject: [PATCH 077/314] remove debug print() statement --- tools/regression-tests/get-quick-list.py | 1 - 1 file changed, 1 deletion(-) diff --git a/tools/regression-tests/get-quick-list.py b/tools/regression-tests/get-quick-list.py index 92f26b054b..2fa596168c 100644 --- a/tools/regression-tests/get-quick-list.py +++ b/tools/regression-tests/get-quick-list.py @@ -262,7 +262,6 @@ if __name__ == "__main__": for inp in inputs: print(inp) - print(type(make_regex(styles))) print("Found changes to the following styles:") print("Commands: ", styles['command']) print("Atom styles: ", styles['atom']) From 7475e5a5eff1593b823497e10549f2b8c54edaea Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Fri, 23 Aug 2024 11:49:20 -0500 Subject: [PATCH 078/314] run the regression tester tool with the list of suggested inputs --- .github/workflows/quick-regression.yml | 9 +++++++++ tools/regression-tests/get-quick-list.py | 20 ++++++++++++++++++++ 2 files changed, 29 insertions(+) diff --git a/.github/workflows/quick-regression.yml b/.github/workflows/quick-regression.yml index bee8835e3f..90d3932605 100644 --- a/.github/workflows/quick-regression.yml +++ b/.github/workflows/quick-regression.yml @@ -46,6 +46,11 @@ jobs: shell: bash run: | ccache -z + python3 -m venv linuxenv + source linuxenv/bin/activate + python3 -m pip install numpy + python3 -m pip install pyyaml + python3 -m pip install junit_xml cmake -S cmake -B build \ -C cmake/presets/gcc.cmake \ -C cmake/presets/most.cmake \ @@ -69,3 +74,7 @@ jobs: shell: bash run: | python3 tools/regression-tests/get-quick-list.py + python3 tools/regression-tests/run_tests.py \ + --lmp-bin=build/lmp \ + --config-file=tools/regression-tests/config.yaml \ + --list-input=folder_list.txt diff --git a/tools/regression-tests/get-quick-list.py b/tools/regression-tests/get-quick-list.py index 2fa596168c..c9ec9e3971 100644 --- a/tools/regression-tests/get-quick-list.py +++ b/tools/regression-tests/get-quick-list.py @@ -258,10 +258,30 @@ if __name__ == "__main__": regex = make_regex(styles) if regex: inputs = get_examples_using_styles(regex, os.path.join(LAMMPS_DIR,'examples')) + + # TODO: modify the regression tester tool to process the raw list of input scripts + folder_list = [] print("Suggested inputs for testing:") for inp in inputs: print(inp) + # get the folder that contains the input script + full_path = str(inp) + folder = full_path.rsplit('/', 1)[0] + # add unique folders in the list + if folder not in folder_list: + folder_list.append(folder) + + # input_list.txt is used for the regression tester tool + # that lists the individual subfolders and the number of input scripts therein + with open('folder_list.txt', 'w') as f: + for folder in folder_list: + cmd_str = f"ls {folder}/in.* | wc -l" + p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) + num_input = p.stdout.split('\n')[0] + f.write(folder + ' ' + num_input + '\n') + + print("Found changes to the following styles:") print("Commands: ", styles['command']) print("Atom styles: ", styles['atom']) From ebe3bd2f7e6f8e978579da284ffa8dd30633f9e5 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Fri, 23 Aug 2024 11:59:16 -0500 Subject: [PATCH 079/314] activate the env before running the python scripts --- .github/workflows/quick-regression.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/workflows/quick-regression.yml b/.github/workflows/quick-regression.yml index 90d3932605..7ba4e8465b 100644 --- a/.github/workflows/quick-regression.yml +++ b/.github/workflows/quick-regression.yml @@ -73,6 +73,7 @@ jobs: - name: Run Selected Regression Tests shell: bash run: | + source linuxenv/bin/activate python3 tools/regression-tests/get-quick-list.py python3 tools/regression-tests/run_tests.py \ --lmp-bin=build/lmp \ From b1d40014a6326d7466f97b9d3ad880dff0ecfb95 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Fri, 23 Aug 2024 14:00:13 -0500 Subject: [PATCH 080/314] allow to download artifact from the regression test --- .github/workflows/quick-regression.yml | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/.github/workflows/quick-regression.yml b/.github/workflows/quick-regression.yml index 7ba4e8465b..3aed9384c9 100644 --- a/.github/workflows/quick-regression.yml +++ b/.github/workflows/quick-regression.yml @@ -71,6 +71,7 @@ jobs: ccache -s - name: Run Selected Regression Tests + uses: actions/download-artifact@v4 shell: bash run: | source linuxenv/bin/activate @@ -79,3 +80,8 @@ jobs: --lmp-bin=build/lmp \ --config-file=tools/regression-tests/config.yaml \ --list-input=folder_list.txt + tar -cvf quick-regression-test.tar run.log progress.yaml + with: + name: quick-regression-test-artifact + path: quick-regression-test.tar + From 0d005789787319443f54a7ff7bf37cb0cd7e397a Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Fri, 23 Aug 2024 14:03:25 -0500 Subject: [PATCH 081/314] move download artifacts to a separate step --- .github/workflows/quick-regression.yml | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/.github/workflows/quick-regression.yml b/.github/workflows/quick-regression.yml index 3aed9384c9..fd7d292c2b 100644 --- a/.github/workflows/quick-regression.yml +++ b/.github/workflows/quick-regression.yml @@ -71,7 +71,6 @@ jobs: ccache -s - name: Run Selected Regression Tests - uses: actions/download-artifact@v4 shell: bash run: | source linuxenv/bin/activate @@ -81,7 +80,11 @@ jobs: --config-file=tools/regression-tests/config.yaml \ --list-input=folder_list.txt tar -cvf quick-regression-test.tar run.log progress.yaml + + - name: Download artifacts + uses: actions/download-artifact@v4 with: name: quick-regression-test-artifact path: quick-regression-test.tar + retention-days: 5 From e1b324a3e95ac8d960182e154db010c6695bc83c Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Fri, 23 Aug 2024 14:18:40 -0500 Subject: [PATCH 082/314] upload artifacts --- .github/workflows/quick-regression.yml | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/.github/workflows/quick-regression.yml b/.github/workflows/quick-regression.yml index fd7d292c2b..2e44e24275 100644 --- a/.github/workflows/quick-regression.yml +++ b/.github/workflows/quick-regression.yml @@ -81,10 +81,10 @@ jobs: --list-input=folder_list.txt tar -cvf quick-regression-test.tar run.log progress.yaml - - name: Download artifacts - uses: actions/download-artifact@v4 + - name: Upload artifacts + uses: actions/upload-artifact@v4 with: name: quick-regression-test-artifact path: quick-regression-test.tar - retention-days: 5 + From b69a9847f7c6e0db6dc92dbde7c3d94d4b977c56 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Fri, 23 Aug 2024 14:40:07 -0500 Subject: [PATCH 083/314] add a config file for running regression tests in serial (no mpirun), modify run_tests.py to handle this case --- .github/workflows/quick-regression.yml | 2 +- tools/regression-tests/config_serial.yaml | 46 +++++++++++++++++++++++ tools/regression-tests/run_tests.py | 4 +- 3 files changed, 50 insertions(+), 2 deletions(-) create mode 100644 tools/regression-tests/config_serial.yaml diff --git a/.github/workflows/quick-regression.yml b/.github/workflows/quick-regression.yml index 2e44e24275..2726e70650 100644 --- a/.github/workflows/quick-regression.yml +++ b/.github/workflows/quick-regression.yml @@ -77,7 +77,7 @@ jobs: python3 tools/regression-tests/get-quick-list.py python3 tools/regression-tests/run_tests.py \ --lmp-bin=build/lmp \ - --config-file=tools/regression-tests/config.yaml \ + --config-file=tools/regression-tests/config_serial.yaml \ --list-input=folder_list.txt tar -cvf quick-regression-test.tar run.log progress.yaml diff --git a/tools/regression-tests/config_serial.yaml b/tools/regression-tests/config_serial.yaml new file mode 100644 index 0000000000..900e3d1736 --- /dev/null +++ b/tools/regression-tests/config_serial.yaml @@ -0,0 +1,46 @@ +--- + lmp_binary: "" + nprocs: "1" + args: "-cite none" + mpiexec: "" + mpiexec_numproc_flag: "" + tolerance: + PotEng: + abs: 1e-4 + rel: 1e-7 + TotEng: + abs: 1e-4 + rel: 1e-7 + Press: + abs: 1e-4 + rel: 1e-7 + Temp: + abs: 1e-4 + rel: 1e-7 + E_vdwl: + abs: 1e-3 + rel: 1e-7 + overrides: + in.rigid.tnr: + Temp: + abs: 1e-3 + rel: 1e-5 + Press: + abs: 1e-2 + rel: 1e-4 + skip: + [ in.rigid.poems3, + in.rigid.poems4, + in.rigid.poems5, + in.peptide, + in.voronoi, + in.voronoi.2d, + in.voronoi.data, + in.*_imd*, + in.bucky-plus-cnt*, + ] + + nugget: 1.0 + epsilon: 1e-16 + + diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index b2144478ec..4d9fdfaa22 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -710,7 +710,9 @@ def get_lammps_build_configuration(lmp_binary): - wrap subprocess with try/catch to handle exceptions ''' def execute(lmp_binary, config, input_file_name, generate_ref_yaml=False): - cmd_str = config['mpiexec'] + " " + config['mpiexec_numproc_flag'] + " " + config['nprocs'] + " " + cmd_str = "" + if config['mpiexec']: + cmd_str += config['mpiexec'] + " " + config['mpiexec_numproc_flag'] + " " + config['nprocs'] + " " cmd_str += lmp_binary + " -in " + input_file_name + " " + config['args'] logger.info(f" Executing: {cmd_str}") p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) From 380447c6ba8c980747895e7dd89730e71a44be78 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Fri, 23 Aug 2024 14:44:08 -0500 Subject: [PATCH 084/314] updated regression test config files --- tools/regression-tests/config.yaml | 11 ++++------- tools/regression-tests/config_serial.yaml | 10 +++------- 2 files changed, 7 insertions(+), 14 deletions(-) diff --git a/tools/regression-tests/config.yaml b/tools/regression-tests/config.yaml index 24f1ab0d67..372d0db10b 100644 --- a/tools/regression-tests/config.yaml +++ b/tools/regression-tests/config.yaml @@ -29,13 +29,10 @@ abs: 1e-2 rel: 1e-4 skip: - [ in.rigid.poems3, - in.rigid.poems4, - in.rigid.poems5, - in.peptide, - in.voronoi, - in.voronoi.2d, - in.voronoi.data, + [ + in.displ, + in.displ2, + in.dos, in.*_imd*, in.bucky-plus-cnt*, ] diff --git a/tools/regression-tests/config_serial.yaml b/tools/regression-tests/config_serial.yaml index 900e3d1736..1fe3f48353 100644 --- a/tools/regression-tests/config_serial.yaml +++ b/tools/regression-tests/config_serial.yaml @@ -29,13 +29,9 @@ abs: 1e-2 rel: 1e-4 skip: - [ in.rigid.poems3, - in.rigid.poems4, - in.rigid.poems5, - in.peptide, - in.voronoi, - in.voronoi.2d, - in.voronoi.data, + [ in.displ, + in.displ2, + in.dos, in.*_imd*, in.bucky-plus-cnt*, ] From 9e172665f24ef8b25aa564500ffd8d41b443886d Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Fri, 23 Aug 2024 15:45:13 -0500 Subject: [PATCH 085/314] enable full regression tests --- .github/workflows/full-regression.yml | 35 ++++++++++++++++++++++++--- 1 file changed, 32 insertions(+), 3 deletions(-) diff --git a/.github/workflows/full-regression.yml b/.github/workflows/full-regression.yml index e3c6835e77..4f18632c99 100644 --- a/.github/workflows/full-regression.yml +++ b/.github/workflows/full-regression.yml @@ -43,6 +43,11 @@ jobs: shell: bash run: | ccache -z + python3 -m venv linuxenv + source linuxenv/bin/activate + python3 -m pip install numpy + python3 -m pip install pyyaml + python3 -m pip install junit_xml cmake -S cmake -B build \ -C cmake/presets/gcc.cmake \ -C cmake/presets/most.cmake \ @@ -62,8 +67,32 @@ jobs: cmake --build build ccache -s - - name: Run Regression Tests + run_regression_tests: + - name: Analyze top-level examples folder, split into 8 seperate subfolder lists shell: bash run: | - echo 'Linux binary is here:' - ls -lh build/lmp + source linuxenv/bin/activate + python3 tools/regression-tests/run_tests.py \ + --lmp-bin=build/lmp \ + --examples-top-level=examples --analyze --num-workers=8 + + - name: Run regression tests with 8 workers each processing a list of subfolders + strategy: + matrix: + idx: [ 0, 1, 2, 3, 4, 5, 6, 7 ] + run: | + source linuxenv/bin/activate + python3 tools/regression-tests/run_tests.py \ + --lmp-bin=build/lmp \ + --config-file=tools/regression-tests/config_serial.yaml \ + --list-input=input-list-${{ matrix.idx }}.txt \ + --output-file=output-${{ matrix.idx }}.xml \ + --progress-file=progress-${{ matrix.idx }}.yaml \ + --log-file=run-${{ matrix.idx }}.log > screen-${{ matrix.idx }}.txt + tar -cvf full-regression-test.tar run*.log progress* output* screen*.txt + + - name: Upload artifacts + uses: actions/upload-artifact@v4 + with: + name: full-regression-test-artifact + path: full-regression-test.tar \ No newline at end of file From 5a9b742086bd9307ce0ef83123754578ff39c88a Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Fri, 23 Aug 2024 15:52:41 -0500 Subject: [PATCH 086/314] experiment with the matrix feature at the job level --- .github/workflows/full-regression.yml | 7 +++---- 1 file changed, 3 insertions(+), 4 deletions(-) diff --git a/.github/workflows/full-regression.yml b/.github/workflows/full-regression.yml index 4f18632c99..1ace372140 100644 --- a/.github/workflows/full-regression.yml +++ b/.github/workflows/full-regression.yml @@ -17,6 +17,9 @@ jobs: runs-on: ubuntu-latest env: CCACHE_DIR: ${{ github.workspace }}/.ccache + strategy: + matrix: + idx: [ 0, 1, 2, 3, 4, 5, 6, 7 ] steps: - name: Checkout repository @@ -67,7 +70,6 @@ jobs: cmake --build build ccache -s - run_regression_tests: - name: Analyze top-level examples folder, split into 8 seperate subfolder lists shell: bash run: | @@ -77,9 +79,6 @@ jobs: --examples-top-level=examples --analyze --num-workers=8 - name: Run regression tests with 8 workers each processing a list of subfolders - strategy: - matrix: - idx: [ 0, 1, 2, 3, 4, 5, 6, 7 ] run: | source linuxenv/bin/activate python3 tools/regression-tests/run_tests.py \ From d09e9d46fa030f2d292fc72b37ff296607285b4e Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Fri, 23 Aug 2024 16:00:15 -0500 Subject: [PATCH 087/314] specify the config file when analyzing the examples folder --- .github/workflows/full-regression.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/workflows/full-regression.yml b/.github/workflows/full-regression.yml index 1ace372140..fc7c05a894 100644 --- a/.github/workflows/full-regression.yml +++ b/.github/workflows/full-regression.yml @@ -76,6 +76,7 @@ jobs: source linuxenv/bin/activate python3 tools/regression-tests/run_tests.py \ --lmp-bin=build/lmp \ + --config-file=tools/regression-tests/config_serial.yaml \ --examples-top-level=examples --analyze --num-workers=8 - name: Run regression tests with 8 workers each processing a list of subfolders From afb1e499af1a800aae6551ba6eeda49d195d89ef Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Fri, 23 Aug 2024 16:28:51 -0500 Subject: [PATCH 088/314] debugging the issue with the runs, list index out of range for run 7 --- .github/workflows/full-regression.yml | 7 ++----- 1 file changed, 2 insertions(+), 5 deletions(-) diff --git a/.github/workflows/full-regression.yml b/.github/workflows/full-regression.yml index fc7c05a894..71b176e4ca 100644 --- a/.github/workflows/full-regression.yml +++ b/.github/workflows/full-regression.yml @@ -88,11 +88,8 @@ jobs: --list-input=input-list-${{ matrix.idx }}.txt \ --output-file=output-${{ matrix.idx }}.xml \ --progress-file=progress-${{ matrix.idx }}.yaml \ - --log-file=run-${{ matrix.idx }}.log > screen-${{ matrix.idx }}.txt - tar -cvf full-regression-test.tar run*.log progress* output* screen*.txt + --log-file=run-${{ matrix.idx }}.log - name: Upload artifacts uses: actions/upload-artifact@v4 - with: - name: full-regression-test-artifact - path: full-regression-test.tar \ No newline at end of file + From 149ae7463164d51ed84f59bac5ce14c18a36dfd9 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Fri, 23 Aug 2024 17:06:11 -0500 Subject: [PATCH 089/314] debug matrix strategy --- .github/workflows/full-regression.yml | 18 ++++++++++++++---- 1 file changed, 14 insertions(+), 4 deletions(-) diff --git a/.github/workflows/full-regression.yml b/.github/workflows/full-regression.yml index 71b176e4ca..d550f5b728 100644 --- a/.github/workflows/full-regression.yml +++ b/.github/workflows/full-regression.yml @@ -11,15 +11,12 @@ on: jobs: build: - name: Full Regression Test + name: Build # restrict to official LAMMPS repository if: ${{ github.repository == 'lammps/lammps' }} runs-on: ubuntu-latest env: CCACHE_DIR: ${{ github.workspace }}/.ccache - strategy: - matrix: - idx: [ 0, 1, 2, 3, 4, 5, 6, 7 ] steps: - name: Checkout repository @@ -79,6 +76,19 @@ jobs: --config-file=tools/regression-tests/config_serial.yaml \ --examples-top-level=examples --analyze --num-workers=8 + run_tests: + name: Full Regression Test + # restrict to official LAMMPS repository + if: ${{ github.repository == 'lammps/lammps' }} + runs-on: ubuntu-latest + env: + CCACHE_DIR: ${{ github.workspace }}/.ccache + strategy: + max-parallel: 2 + matrix: + idx: [ 0, 1, 2, 3, 4, 5, 6, 7 ] + + steps: - name: Run regression tests with 8 workers each processing a list of subfolders run: | source linuxenv/bin/activate From 04400e10a8f3c27a57089598806c8c356415d586 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Sun, 25 Aug 2024 16:02:16 -0500 Subject: [PATCH 090/314] Updated the regression tester run_tests.py to handle list of input scripts --- .github/workflows/full-regression.yml | 6 +- .github/workflows/quick-regression.yml | 2 +- tools/regression-tests/get-quick-list.py | 24 +--- tools/regression-tests/run_tests.py | 153 ++++++++++++++++------- 4 files changed, 119 insertions(+), 66 deletions(-) diff --git a/.github/workflows/full-regression.yml b/.github/workflows/full-regression.yml index d550f5b728..5e11fbbdd4 100644 --- a/.github/workflows/full-regression.yml +++ b/.github/workflows/full-regression.yml @@ -67,7 +67,7 @@ jobs: cmake --build build ccache -s - - name: Analyze top-level examples folder, split into 8 seperate subfolder lists + - name: Analyze top-level examples folder, split into 8 seperate lists of input scripts shell: bash run: | source linuxenv/bin/activate @@ -86,10 +86,10 @@ jobs: strategy: max-parallel: 2 matrix: - idx: [ 0, 1, 2, 3, 4, 5, 6, 7 ] + idx: [ 0, 1 ] steps: - - name: Run regression tests with 8 workers each processing a list of subfolders + - name: Run regression tests run: | source linuxenv/bin/activate python3 tools/regression-tests/run_tests.py \ diff --git a/.github/workflows/quick-regression.yml b/.github/workflows/quick-regression.yml index 2726e70650..89da0bfb0a 100644 --- a/.github/workflows/quick-regression.yml +++ b/.github/workflows/quick-regression.yml @@ -78,7 +78,7 @@ jobs: python3 tools/regression-tests/run_tests.py \ --lmp-bin=build/lmp \ --config-file=tools/regression-tests/config_serial.yaml \ - --list-input=folder_list.txt + --list-input=input_list.txt tar -cvf quick-regression-test.tar run.log progress.yaml - name: Upload artifacts diff --git a/tools/regression-tests/get-quick-list.py b/tools/regression-tests/get-quick-list.py index c9ec9e3971..672aa10f3a 100644 --- a/tools/regression-tests/get-quick-list.py +++ b/tools/regression-tests/get-quick-list.py @@ -259,28 +259,12 @@ if __name__ == "__main__": if regex: inputs = get_examples_using_styles(regex, os.path.join(LAMMPS_DIR,'examples')) - # TODO: modify the regression tester tool to process the raw list of input scripts - folder_list = [] print("Suggested inputs for testing:") - for inp in inputs: - print(inp) - - # get the folder that contains the input script - full_path = str(inp) - folder = full_path.rsplit('/', 1)[0] - # add unique folders in the list - if folder not in folder_list: - folder_list.append(folder) - # input_list.txt is used for the regression tester tool - # that lists the individual subfolders and the number of input scripts therein - with open('folder_list.txt', 'w') as f: - for folder in folder_list: - cmd_str = f"ls {folder}/in.* | wc -l" - p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) - num_input = p.stdout.split('\n')[0] - f.write(folder + ' ' + num_input + '\n') - + with open('input_list.txt', 'w') as f: + for inp in inputs: + print(inp) + f.write(inp + '\n') print("Found changes to the following styles:") print("Commands: ", styles['command']) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 4d9fdfaa22..3051355eb8 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -9,6 +9,7 @@ UPDATE: August 13, 2024: With the current features, users can: + specify which LAMMPS binary version to test (e.g., the version from a commit, or those from `lammps-testing`) + specify the examples subfolders (thus the reference log files) seperately (e.g. from other LAMMPS versions or commits) + + specify the list of examples input scripts to test + specify tolerances for individual quantities for any input script to override the global values + launch tests with `mpirun` with all supported command line features (multiple procs, multiple paritions, and suffices) + skip certain input files (whose names match specified patterns) if not interested, or packaged not installed, or no reference log file exists @@ -43,21 +44,33 @@ Example usage: python3 run_tests.py --lmp-bin=/path/to/lmp_binary --config-file=/path/to/config/file/config.yaml \ --example-folders="/path/to/examples/folder1;/path/to/examples/folder2" - The example folders can also be loaded from a text file list_subfolders1.txt: + The example subfolders can also be loaded from a text file list_subfolders1.txt: python3 run_tests.py --lmp-bin=/path/to/lmp_binary --config-file=/path/to/config/file/config.yaml \ - --list-input=list_subfolders1.txt --output-file=output1.txt --progress-file=progress1.yaml \ + --list-subfolders=list_subfolders1.txt --output-file=output1.txt --progress-file=progress1.yaml \ + --log-file=run1.log + + 4) Specify a list of example input scripts + python3 run_tests.py --lmp-bin=/path/to/lmp_binary --config-file=/path/to/config/file/config.yaml \ + --list-input=input-list-1.txt --output-file=output1.txt --progress-file=progress1.yaml \ + --log-file=run1.log + + The example subfolders can also be loaded from a text file list_subfolders1.txt: + python3 run_tests.py --lmp-bin=/path/to/lmp_binary --config-file=/path/to/config/file/config.yaml \ + --list-subfolders=list_subfolders1.txt --output-file=output1.txt --progress-file=progress1.yaml \ --log-file=run1.log - 4) Test a LAMMPS binary with the whole top-level /examples folder in a LAMMPS source tree + 5) Test a LAMMPS binary with the whole top-level /examples folder in a LAMMPS source tree python3 run_tests.py --lmp-bin=/path/to/lmp_binary --examples-top-level=/path/to/lammps/examples - 5) Analyze the LAMMPS binary annd whole top-level /examples folder in a LAMMPS source tree + 6) Analyze the LAMMPS binary annd whole top-level /examples folder in a LAMMPS source tree and generate separate input lists for 8 workers: python3 run_tests.py --lmp-bin=/path/to/lmp_binary --examples-top-level=/path/to/lammps/examples \ --analyze --num-workers=8 - This is used for splitting the subfolders into separate input lists and launching different instances - of run_tests.py simultaneously. + The output of this run is 8 files folder-list-[0-7].txt that lists the subfolders + and 8 files input-list-[0-7].txt that lists the input scripts under the top-level example folders. + With these lists, one can launch multiple instances of run_tests.py simultaneously + each with a list of example subfolders (Case 3), or with a list of input scripts (Case 4). ''' from argparse import ArgumentParser @@ -825,6 +838,7 @@ if __name__ == "__main__": lmp_binary = "" configFileName = "config.yaml" example_subfolders = [] + example_inputs = [] example_toplevel = "" genref = False verbose = False @@ -832,6 +846,7 @@ if __name__ == "__main__": progress_file = "progress.yaml" log_file = "run.log" list_input = "" + list_subfolders = "" analyze = False # distribute the total number of input scripts over the workers @@ -844,7 +859,8 @@ if __name__ == "__main__": help="Configuration YAML file") parser.add_argument("--examples-top-level", dest="example_toplevel", default="", help="Examples top-level") parser.add_argument("--example-folders", dest="example_folders", default="", help="Example subfolders") - parser.add_argument("--list-input", dest="list_input", default="", help="File that lists the subfolders") + parser.add_argument("--list-input", dest="list_input", default="", help="File that lists the input scripts") + parser.add_argument("--list-subfolders", dest="list_subfolders", default="", help="File that lists the subfolders") parser.add_argument("--num-workers", dest="num_workers", default=1, help="Number of workers") parser.add_argument("--gen-ref",dest="genref", action='store_true', default=False, help="Generating reference data") @@ -866,6 +882,7 @@ if __name__ == "__main__": if int(args.num_workers) > 0: num_workers = int(args.num_workers) list_input = args.list_input + list_subfolders = args.list_subfolders # example_toplevel is where all the examples subfolders reside if args.example_toplevel != "": @@ -884,33 +901,6 @@ if __name__ == "__main__": logger = logging.getLogger(__name__) logging.basicConfig(filename=log_file, level=logging.INFO, filemode="w") - # read in the configuration of the tests - with open(configFileName, 'r') as f: - config = yaml.load(f, Loader=Loader) - absolute_path = os.path.abspath(configFileName) - print(f"\nRegression tests with the settings defined in the configuration file:\n {absolute_path}") - f.close() - - # check if lmp_binary is specified in the config yaml - if lmp_binary == "": - if config['lmp_binary'] == "": - print("Needs a valid LAMMPS binary") - quit() - else: - lmp_binary = os.path.abspath(config['lmp_binary']) - - # print out the binary info - packages, operating_system, GitInfo, compile_flags = get_lammps_build_configuration(lmp_binary) - print("\nLAMMPS build info:") - print(f" - {operating_system}") - print(f" - {GitInfo}") - print(f" - Active compile flags: {compile_flags}") - print(f" - List of {len(packages)} installed packages:") - all_pkgs = "" - for p in packages: - all_pkgs += p + " " - print(all_pkgs) - if len(example_subfolders) > 0: print("\nExample folders to test:") print(*example_subfolders, sep='\n') @@ -926,7 +916,7 @@ if __name__ == "__main__": # then use the path from --example-top-folder, or from the input-list read from a text file if len(example_subfolders) == 0: - # need top level specified + # if the top level is specified if len(example_toplevel) != 0: # getting the list of all the input files because there are subfolders (e.g. PACKAGES) under the top level cmd_str = f"find {example_toplevel} -name \"in.*\" " @@ -953,7 +943,7 @@ if __name__ == "__main__": # write each chunk to a file idx = 0 for list_input in sublists: - filename = f"input-list-{idx}.txt" + filename = f"folder-list-{idx}.txt" with open(filename, "w") as f: for folder in list_input: # count the number of input scripts in each folder @@ -967,14 +957,28 @@ if __name__ == "__main__": # working on all the folders for now example_subfolders = folder_list - # if a list of subfolders are provided from a text file (list_input from the command-line argument) - elif len(list_input) != 0: + # divide the list of input scripts into num_workers chunks + sublists = divide_into_N(input_list, num_workers) + + # write each chunk to a file + idx = 0 + for list_input in sublists: + filename = f"input-list-{idx}.txt" + with open(filename, "w") as f: + for inp in list_input: + f.write(inp + '\n') + f.close() + idx = idx + 1 + + # if a list of subfolders is provided from a text file (list_subfolders from the command-line argument) + elif len(list_subfolders) != 0: num_inputscripts = 0 - with open(list_input, "r") as f: + with open(list_subfolders, "r") as f: all_subfolders = f.read().splitlines() f.close() for line in all_subfolders: if len(line) > 0: + # skip subfolders if line[0] == '#': continue folder = line.split()[0] @@ -983,6 +987,33 @@ if __name__ == "__main__": msg = f"\nThere are {len(example_subfolders)} folders with {num_inputscripts} input scripts in total listed in {list_input}." print(msg) logger.info(msg) + + # if a list of input scripts is provided from a text file (list_input from the command-line argument) + elif len(list_input) != 0: + num_inputscripts = 0 + folder_list = [] + with open(list_input, "r") as f: + all_inputs = f.read().splitlines() + f.close() + + for line in all_inputs: + if len(line) > 0: + # skip input scripts + if line[0] == '#': + continue + input = line.split()[0] + folder = input.rsplit('/', 1)[0] + # unique folders in the list + if folder not in folder_list: + folder_list.append(folder) + example_inputs.append(input) + num_inputscripts += 1 + + example_subfolders = folder_list + msg = f"\nThere are {num_inputscripts} input scripts listed in {list_input}." + print(msg) + logger.info(msg) + else: inplace_input = False @@ -990,6 +1021,33 @@ if __name__ == "__main__": if analyze == True: quit() + # read in the configuration of the tests + with open(configFileName, 'r') as f: + config = yaml.load(f, Loader=Loader) + absolute_path = os.path.abspath(configFileName) + print(f"\nRegression test configuration file:\n {absolute_path}") + f.close() + + # check if lmp_binary is specified in the config yaml + if lmp_binary == "": + if config['lmp_binary'] == "": + print("Needs a valid LAMMPS binary") + quit() + else: + lmp_binary = os.path.abspath(config['lmp_binary']) + + # print out the binary info + packages, operating_system, GitInfo, compile_flags = get_lammps_build_configuration(lmp_binary) + print("\nLAMMPS build info:") + print(f" - {operating_system}") + print(f" - {GitInfo}") + print(f" - Active compile flags: {compile_flags}") + print(f" - List of {len(packages)} installed packages:") + all_pkgs = "" + for p in packages: + all_pkgs += p + " " + print(all_pkgs) + all_results = [] # save current working dir @@ -1044,10 +1102,21 @@ if __name__ == "__main__": cmd_str = "ls in.*" p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) - input_list = p.stdout.split('\n') - input_list.remove('') + all_input_list = p.stdout.split('\n') + all_input_list.remove('') - print(f"{len(input_list)} input script(s): {input_list}") + # if the list of example input scripts is provided + # if an input script is not in the list, then remove it from input_list + input_list = [] + if len(example_inputs) > 0: + for inp in all_input_list: + full_path = directory + "/" + inp + if full_path in example_inputs: + input_list.append(inp) + else: + input_list = all_input_list + + print(f"{len(input_list)} input script(s) to be tested: {input_list}") total_tests += len(input_list) # iterate through the input scripts From 9f20e5b7f7ad49b3460e7f3cf8c6f535fd509742 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Sun, 25 Aug 2024 16:19:52 -0500 Subject: [PATCH 091/314] put a timeout for a run, specified in the config file --- tools/regression-tests/config_serial.yaml | 1 + tools/regression-tests/run_tests.py | 20 ++++++++++++++++---- 2 files changed, 17 insertions(+), 4 deletions(-) diff --git a/tools/regression-tests/config_serial.yaml b/tools/regression-tests/config_serial.yaml index 1fe3f48353..746e74f226 100644 --- a/tools/regression-tests/config_serial.yaml +++ b/tools/regression-tests/config_serial.yaml @@ -36,6 +36,7 @@ in.bucky-plus-cnt*, ] + timeout: 60 nugget: 1.0 epsilon: 1e-16 diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 3051355eb8..f2d41af9de 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -319,7 +319,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file # if there is no ERROR in the output, but there is no Total wall time printed out if "Total wall time" not in output: - logger.info(f" ERROR: no Total wall time in the output.\n") + logger.info(f" ERROR: no Total wall time in the output.\n") logger.info(f"\n{input_test}:") logger.info(f"\n Output:\n{output}") logger.info(f"\n Error:\n{error}") @@ -720,7 +720,6 @@ def get_lammps_build_configuration(lmp_binary): launch LAMMPS using the configuration defined in the dictionary config with an input file TODO: - generate new reference values if needed - - wrap subprocess with try/catch to handle exceptions ''' def execute(lmp_binary, config, input_file_name, generate_ref_yaml=False): cmd_str = "" @@ -728,9 +727,22 @@ def execute(lmp_binary, config, input_file_name, generate_ref_yaml=False): cmd_str += config['mpiexec'] + " " + config['mpiexec_numproc_flag'] + " " + config['nprocs'] + " " cmd_str += lmp_binary + " -in " + input_file_name + " " + config['args'] logger.info(f" Executing: {cmd_str}") - p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) + # set a timeout (in seconds) for each run + timeout = 60 + if 'timeout' in config: + if config['timeout'] != "": + timeout = int(config['timeout']) - return cmd_str, p.stdout, p.stderr, p.returncode + try: + p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True, timeout=timeout) + return cmd_str, p.stdout, p.stderr, p.returncode + + except subprocess.TimeoutExpired: + msg = f" Timeout for {cmd_str} ({timeout} s) expired" + logger.info(msg) + print(msg) + + return cmd_str, "", "", -1 ''' split a list into a list of N sublists From 1148f5f5c83af07b912c69c38850f9c4580935e5 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Sun, 25 Aug 2024 16:41:26 -0500 Subject: [PATCH 092/314] cast into PosixPath to str before writing to file --- .github/workflows/full-regression.yml | 2 -- tools/regression-tests/get-quick-list.py | 2 +- 2 files changed, 1 insertion(+), 3 deletions(-) diff --git a/.github/workflows/full-regression.yml b/.github/workflows/full-regression.yml index 5e11fbbdd4..1dcccfcdcc 100644 --- a/.github/workflows/full-regression.yml +++ b/.github/workflows/full-regression.yml @@ -81,8 +81,6 @@ jobs: # restrict to official LAMMPS repository if: ${{ github.repository == 'lammps/lammps' }} runs-on: ubuntu-latest - env: - CCACHE_DIR: ${{ github.workspace }}/.ccache strategy: max-parallel: 2 matrix: diff --git a/tools/regression-tests/get-quick-list.py b/tools/regression-tests/get-quick-list.py index 672aa10f3a..9af91b139c 100644 --- a/tools/regression-tests/get-quick-list.py +++ b/tools/regression-tests/get-quick-list.py @@ -264,7 +264,7 @@ if __name__ == "__main__": with open('input_list.txt', 'w') as f: for inp in inputs: print(inp) - f.write(inp + '\n') + f.write(str(inp) + '\n') print("Found changes to the following styles:") print("Commands: ", styles['command']) From a59ac7ec86587a5420e21f74ee178545f0b15442 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Mon, 26 Aug 2024 17:43:36 -0500 Subject: [PATCH 093/314] Reduced the timeout for quick reg tests --- tools/regression-tests/config_serial.yaml | 2 +- tools/regression-tests/run_tests.py | 1 + 2 files changed, 2 insertions(+), 1 deletion(-) diff --git a/tools/regression-tests/config_serial.yaml b/tools/regression-tests/config_serial.yaml index 746e74f226..ce984bb2b8 100644 --- a/tools/regression-tests/config_serial.yaml +++ b/tools/regression-tests/config_serial.yaml @@ -36,7 +36,7 @@ in.bucky-plus-cnt*, ] - timeout: 60 + timeout: 10 nugget: 1.0 epsilon: 1e-16 diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index f2d41af9de..d2a4559010 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -163,6 +163,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file matched_pattern = False for skipped_files in config['skip']: if '*' in skipped_files: + # check input script name e.g. in.*_imd* if fnmatch.fnmatch(input, skipped_files): matched_pattern = True break From 5c11c5ead8de623f00d205bca549380df5b8f47f Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Wed, 28 Aug 2024 10:48:12 +0200 Subject: [PATCH 094/314] include variable definitions in region_plane.h --- src/region_plane.h | 10 ++++++++++ 1 file changed, 10 insertions(+) diff --git a/src/region_plane.h b/src/region_plane.h index 2025586a7c..0e4ecda6d4 100644 --- a/src/region_plane.h +++ b/src/region_plane.h @@ -28,13 +28,23 @@ class RegPlane : public Region { public: RegPlane(class LAMMPS *, int, char **); ~RegPlane() override; + void init() override; int inside(double, double, double) override; int surface_interior(double *, double) override; int surface_exterior(double *, double) override; + void shape_update() override; private: double xp, yp, zp; double normal[3]; + + int xstyle, xvar; + int ystyle, yvar; + int zstyle, zvar; + char *xstr, *ystr, *zstr; + + void variable_check(); + }; } // namespace LAMMPS_NS From 40cd70465cba86d7ea631cfe2c675c15fad90b39 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Wed, 28 Aug 2024 10:57:02 +0200 Subject: [PATCH 095/314] Code for variable point definition in region_plane.cpp --- src/region_plane.cpp | 99 ++++++++++++++++++++++++++++++++++++++++++-- 1 file changed, 95 insertions(+), 4 deletions(-) diff --git a/src/region_plane.cpp b/src/region_plane.cpp index 154b072633..d8c09fa3cb 100644 --- a/src/region_plane.cpp +++ b/src/region_plane.cpp @@ -14,20 +14,58 @@ #include "region_plane.h" #include "error.h" +#include "input.h" +#include "update.h" +#include "variable.h" #include using namespace LAMMPS_NS; +enum { CONSTANT, VARIABLE }; + /* ---------------------------------------------------------------------- */ -RegPlane::RegPlane(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg) +RegPlane::RegPlane(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg), + xstr(nullptr), ystr(nullptr), zstr(nullptr) { options(narg - 8, &arg[8]); - xp = xscale * utils::numeric(FLERR, arg[2], false, lmp); - yp = yscale * utils::numeric(FLERR, arg[3], false, lmp); - zp = zscale * utils::numeric(FLERR, arg[4], false, lmp); + if (utils::strmatch(arg[2], "^v_")) { + xstr = utils::strdup(arg[2] + 2); + xp = 0.0; + xstyle = VARIABLE; + varshape = 1; + } else { + xp = xscale * utils::numeric(FLERR, arg[2], false, lmp); + xstyle = CONSTANT; + } + + if (utils::strmatch(arg[3], "^v_")) { + ystr = utils::strdup(arg[3] + 2); + yp = 0.0; + ystyle = VARIABLE; + varshape = 1; + } else { + yp = yscale * utils::numeric(FLERR, arg[3], false, lmp); + ystyle = CONSTANT; + } + + if (utils::strmatch(arg[4], "^v_")) { + zstr = utils::strdup(arg[4] + 2); + zp = 0.0; + zstyle = VARIABLE; + varshape = 1; + } else { + zp = zscale * utils::numeric(FLERR, arg[4], false, lmp); + zstyle = CONSTANT; + } + + if (varshape) { + variable_check(); + RegPlane::shape_update(); + } + normal[0] = xscale * utils::numeric(FLERR, arg[5], false, lmp); normal[1] = yscale * utils::numeric(FLERR, arg[6], false, lmp); normal[2] = zscale * utils::numeric(FLERR, arg[7], false, lmp); @@ -54,9 +92,20 @@ RegPlane::RegPlane(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg) RegPlane::~RegPlane() { + delete[] xstr; + delete[] ystr; + delete[] zstr; delete[] contact; } +/* ---------------------------------------------------------------------- */ + +void RegPlane::init() +{ + Region::init(); + if (varshape) variable_check(); +} + /* ---------------------------------------------------------------------- inside = 1 if x,y,z is on normal side of plane or on plane inside = 0 if x,y,z is on non-normal side of plane and not on plane @@ -113,3 +162,45 @@ int RegPlane::surface_exterior(double *x, double cutoff) } return 0; } + +/* ---------------------------------------------------------------------- + change region shape via variable evaluation +------------------------------------------------------------------------- */ + +void RegPlane::shape_update() +{ + if (xstyle == VARIABLE) xp = xscale * input->variable->compute_equal(xvar); + + if (ystyle == VARIABLE) yp = yscale * input->variable->compute_equal(yvar); + + if (zstyle == VARIABLE) zp = zscale * input->variable->compute_equal(zvar); +} + +/* ---------------------------------------------------------------------- + error check on existence of variable +------------------------------------------------------------------------- */ + +void RegPlane::variable_check() +{ + if (xstyle == VARIABLE) { + xvar = input->variable->find(xstr); + if (xvar < 0) error->all(FLERR, "Variable {} for region plane does not exist", xstr); + if (!input->variable->equalstyle(xvar)) + error->all(FLERR, "Variable {} for region plane is invalid style", xstr); + } + + if (ystyle == VARIABLE) { + yvar = input->variable->find(ystr); + if (yvar < 0) error->all(FLERR, "Variable {} for region plane does not exist", ystr); + if (!input->variable->equalstyle(yvar)) + error->all(FLERR, "Variable {} for region plane is invalid style", ystr); + } + + if (zstyle == VARIABLE) { + zvar = input->variable->find(zstr); + if (zvar < 0) error->all(FLERR, "Variable {} for region plane does not exist", zstr); + if (!input->variable->equalstyle(zvar)) + error->all(FLERR, "Variable {} for region plane is invalid style", zstr); + } +} + From 709ab8fbe92a1815382db0491c9965c16512b4dd Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Wed, 28 Aug 2024 11:04:47 +0200 Subject: [PATCH 096/314] Update region.rst --- doc/src/region.rst | 12 +++++++----- 1 file changed, 7 insertions(+), 5 deletions(-) diff --git a/doc/src/region.rst b/doc/src/region.rst index 9d2af01de1..7e3c95362c 100644 --- a/doc/src/region.rst +++ b/doc/src/region.rst @@ -34,10 +34,11 @@ Syntax *ellipsoid* args = x y z a b c x,y,z = center of ellipsoid (distance units) a,b,c = half the length of the principal axes of the ellipsoid (distance units) - x,y,z,a,b and c can be a variable (see below) + x,y,z,a,b and c can be a variable (see below) *plane* args = px py pz nx ny nz px,py,pz = point on the plane (distance units) nx,ny,nz = direction normal to plane (distance units) + px,py,pz can be a variable *prism* args = xlo xhi ylo yhi zlo zhi xy xz yz xlo,xhi,ylo,yhi,zlo,zhi = bounds of untilted prism (distance units) xy = distance to tilt y in x direction (distance units) @@ -46,7 +47,7 @@ Syntax *sphere* args = x y z radius x,y,z = center of sphere (distance units) radius = radius of sphere (distance units) - x,y,z, and radius can be a variable (see below) + x,y,z, and radius can be a variable (see below) *union* args = N reg-ID1 reg-ID2 ... N = # of regions to follow, must be 2 or greater reg-ID1,reg-ID2, ... = IDs of regions to join together @@ -203,12 +204,13 @@ and with radius as its radius. The *radius* value for styles *sphere* and *cylinder*, and the parameters a,b,c for style *ellipsoid*, can each be specified as an -equal-style :doc:`variable `. Likewise, for style *sphere* +equal-style :doc:`variable `. Likewise, for style *sphere* and *ellipsoid* the x-, y-, and z- coordinates of the center of the -sphere/ellipsoid can be specified as an equal-style variable. And for +sphere/ellipsoid can be specified as an equal-style variable. And for style *cylinder* the two center positions c1 and c2 for the location of the cylinder axes can be specified as a equal-style variable. For style *cone* -all properties can be defined via equal-style variables. +all properties can be defined via equal-style variables. For style *plane* +the point can be defined via equal-style variables. If the value is a variable, it should be specified as v_name, where name is the variable name. In this case, the variable will be From e3119155e138c3d7d4b3da070b7134b484de4d5e Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Wed, 28 Aug 2024 18:20:18 +0200 Subject: [PATCH 097/314] Update doc/src/region.rst Co-authored-by: Axel Kohlmeyer --- doc/src/region.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/region.rst b/doc/src/region.rst index 7e3c95362c..a6a9469381 100644 --- a/doc/src/region.rst +++ b/doc/src/region.rst @@ -38,7 +38,7 @@ Syntax *plane* args = px py pz nx ny nz px,py,pz = point on the plane (distance units) nx,ny,nz = direction normal to plane (distance units) - px,py,pz can be a variable + px,py,pz can be a variable *prism* args = xlo xhi ylo yhi zlo zhi xy xz yz xlo,xhi,ylo,yhi,zlo,zhi = bounds of untilted prism (distance units) xy = distance to tilt y in x direction (distance units) From f5ffb28a1f3d20b7a51ddcc093a9e4e7b1bd15f4 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Wed, 28 Aug 2024 12:57:58 -0500 Subject: [PATCH 098/314] use the log file with 1 proc in serial runs, removed examples/bpm/impact/brokenDump --- examples/bpm/impact/brokenDump | 3914 --------------------------- tools/regression-tests/run_tests.py | 85 +- 2 files changed, 54 insertions(+), 3945 deletions(-) delete mode 100644 examples/bpm/impact/brokenDump diff --git a/examples/bpm/impact/brokenDump b/examples/bpm/impact/brokenDump deleted file mode 100644 index 0a2316cd5e..0000000000 --- a/examples/bpm/impact/brokenDump +++ /dev/null @@ -1,3914 +0,0 @@ -599 1817 5468 -600 1808 1815 -554 1938 5471 -548 5471 5591 -554 1938 5471 -571 5471 5590 -572 5471 5589 -599 1817 5468 -548 5471 5591 -571 5471 5590 -572 5471 5589 -608 1814 1815 -616 1815 1926 -622 5231 5350 -622 1818 1935 -635 1818 1929 -638 5468 5469 -648 1806 1923 -648 1818 1937 -649 1811 1812 -650 1822 5468 -650 1822 1935 -652 5469 5472 -655 1822 5589 -660 1812 1813 -662 1816 1929 -666 1810 1923 -672 1935 1937 -676 1810 1812 -676 1822 1938 -677 1806 1917 -677 1822 1937 -679 1812 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-6063 624 629 -6083 519 620 -6009 4044 4045 -6013 4044 4127 -6052 4128 4209 -6228 620 621 -6242 621 624 -6250 4046 4047 -6259 622 624 -6292 519 613 -6250 4046 4047 -6337 618 621 -6354 613 621 -6364 621 623 -6378 622 623 -6445 616 621 -6514 517 613 -6539 6275 6391 -6656 517 615 -6724 513 517 -6760 517 616 -6765 512 513 -6784 506 512 -6792 513 514 -6801 522 616 -6831 516 517 -6853 506 514 -6854 515 616 -6877 511 514 -6885 417 506 -6908 514 516 -6921 415 506 -6942 515 516 -6947 411 506 -6959 509 515 -6966 509 514 -7022 411 500 -7023 420 509 -7043 411 508 -7047 415 508 -7068 412 508 -7093 415 509 -7099 409 500 -7102 413 509 -7135 409 502 -7160 414 508 -7161 409 508 -7174 409 503 -7175 409 411 -7177 409 415 -7180 414 509 -7185 409 414 -7194 409 412 -7173 6274 6281 -7231 414 503 -7204 6280 6281 diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index d2a4559010..82da5bfac5 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -1,6 +1,6 @@ #!/usr/bin/env python3 ''' -UPDATE: August 13, 2024: +UPDATE: August 28, 2024: Launching the LAMMPS binary under testing using a configuration defined in a yaml file (e.g. config.yaml). Comparing the output thermo with that in the existing log file (with the same nprocs) + data in the log files are extracted and converted into yaml data structure @@ -13,6 +13,8 @@ With the current features, users can: + specify tolerances for individual quantities for any input script to override the global values + launch tests with `mpirun` with all supported command line features (multiple procs, multiple paritions, and suffices) + skip certain input files (whose names match specified patterns) if not interested, or packaged not installed, or no reference log file exists + + set a timeout for every input script run if they may take too long + + skip numerical checks if the goal is just to check if the runs do not fail + simplify the main LAMMPS builds, as long as a LAMMPS binary is available + keep track of the testing progress to resume the testing from the last checkpoint (skipping completed runs) + distribute the input list across multiple processes via multiprocessing, or @@ -49,16 +51,10 @@ Example usage: --list-subfolders=list_subfolders1.txt --output-file=output1.txt --progress-file=progress1.yaml \ --log-file=run1.log - 4) Specify a list of example input scripts + 4) Specify a list of example input scripts (e.g. obtained from running tools/regression-tests/get-quick-list.py) python3 run_tests.py --lmp-bin=/path/to/lmp_binary --config-file=/path/to/config/file/config.yaml \ - --list-input=input-list-1.txt --output-file=output1.txt --progress-file=progress1.yaml \ - --log-file=run1.log - - The example subfolders can also be loaded from a text file list_subfolders1.txt: - python3 run_tests.py --lmp-bin=/path/to/lmp_binary --config-file=/path/to/config/file/config.yaml \ - --list-subfolders=list_subfolders1.txt --output-file=output1.txt --progress-file=progress1.yaml \ - --log-file=run1.log - + --list-input=input_list.txt + 5) Test a LAMMPS binary with the whole top-level /examples folder in a LAMMPS source tree python3 run_tests.py --lmp-bin=/path/to/lmp_binary --examples-top-level=/path/to/lammps/examples @@ -248,7 +244,8 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file if fnmatch.fnmatch(file, pattern): p = file.rsplit('.', 1) if p[1].isnumeric(): - if use_valgrind == True: + # if using valgrind or running in serial, then use the log file with 1 proc + if use_valgrind == True or config['mpiexec'] == "": if int(p[1]) == 1: max_np = int(p[1]) ref_logfile_exist = True @@ -263,10 +260,11 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file # if there is no ref log file and not running with valgrind if ref_logfile_exist == False and use_valgrind == False: max_np = 4 - - # if the maximum number of procs is different from the value in the configuration file - # then override the setting for this input script + saved_nprocs = config['nprocs'] + + # if the maximum number of procs is different from the value in the configuration file + # then override the setting for this particular input script if max_np != int(config['nprocs']): config['nprocs'] = str(max_np) @@ -318,6 +316,41 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file test_id = test_id + 1 continue + # check if a log.lammps file exists in the current folder + if os.path.isfile("log.lammps") == False: + logger.info(f" ERROR: No log.lammps generated with {input_test} with return code {returncode}.\n") + logger.info(f" Output:") + logger.info(f" {output}") + logger.info(f" Error:\n{error}") + progress.write(f"{input}: {{ folder: {input_folder}, status: \"error, no log.lammps\" }}\n") + progress.close() + num_error = num_error + 1 + test_id = test_id + 1 + continue + else: + # save a copy of the log file for further inspection + cmd_str = f"cp log.lammps log.{basename}.{nprocs}" + p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) + + # if skip numerical checks, then skip the rest + if skip_numerical_check == True: + msg = "completed, skipping numerical checks" + if use_valgrind == True: + if "All heap blocks were freed" in error: + msg += ", no memory leak" + else: + msg += ", memory leaks detected" + num_memleak = num_memleak + 1 + result.status = msg + results.append(result) + progress.write(f"{input}: {{ folder: {input_folder}, status: \"{msg}\" }}\n") + progress.close() + + # count the number of completed runs + num_completed = num_completed + 1 + test_id = test_id + 1 + continue + # if there is no ERROR in the output, but there is no Total wall time printed out if "Total wall time" not in output: logger.info(f" ERROR: no Total wall time in the output.\n") @@ -342,22 +375,6 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file test_id = test_id + 1 continue - # check if a log.lammps file exists in the current folder - if os.path.isfile("log.lammps") == False: - logger.info(f" ERROR: No log.lammps generated with {input_test} with return code {returncode}.\n") - logger.info(f" Output:") - logger.info(f" {output}") - logger.info(f" Error:\n{error}") - progress.write(f"{input}: {{ folder: {input_folder}, status: \"error, no log.lammps\" }}\n") - progress.close() - num_error = num_error + 1 - test_id = test_id + 1 - continue - else: - # save a copy of the log file for further inspection - cmd_str = f"cp log.lammps log.{basename}.{nprocs}" - p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) - # parse thermo output in log.lammps from the run thermo = extract_data_to_yaml("log.lammps") num_runs = len(thermo) @@ -724,9 +741,12 @@ def get_lammps_build_configuration(lmp_binary): ''' def execute(lmp_binary, config, input_file_name, generate_ref_yaml=False): cmd_str = "" + # check if mpiexec/mpirun is used if config['mpiexec']: cmd_str += config['mpiexec'] + " " + config['mpiexec_numproc_flag'] + " " + config['nprocs'] + " " + cmd_str += lmp_binary + " -in " + input_file_name + " " + config['args'] + logger.info(f" Executing: {cmd_str}") # set a timeout (in seconds) for each run timeout = 60 @@ -739,7 +759,7 @@ def execute(lmp_binary, config, input_file_name, generate_ref_yaml=False): return cmd_str, p.stdout, p.stderr, p.returncode except subprocess.TimeoutExpired: - msg = f" Timeout for {cmd_str} ({timeout} s) expired" + msg = f" Timeout for: {cmd_str} ({timeout}s expired)" logger.info(msg) print(msg) @@ -886,6 +906,8 @@ if __name__ == "__main__": parser.add_argument("--progress-file",dest="progress_file", default=progress_file, help="Progress file") parser.add_argument("--analyze",dest="analyze", action='store_true', default=False, help="Analyze the testing folders and report statistics, not running the tests") + parser.add_argument("--skip-numerical-check",dest="skip_numerical_check", action='store_true', default=False, + help="Generating reference data") args = parser.parse_args() @@ -907,6 +929,7 @@ if __name__ == "__main__": verbose = args.verbose log_file = args.logfile analyze = args.analyze + skip_numerical_check = args.skip_numerical_check resume = args.resume progress_file = args.progress_file From c60e69ea1eece9e9a659447a77846230a1bc3147 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Wed, 28 Aug 2024 14:06:40 -0500 Subject: [PATCH 099/314] have a single job definition with matrix strategy, the build and env do not persist between jobs --- .github/workflows/full-regression.yml | 24 ++++++++---------------- 1 file changed, 8 insertions(+), 16 deletions(-) diff --git a/.github/workflows/full-regression.yml b/.github/workflows/full-regression.yml index 1dcccfcdcc..458b48ef0a 100644 --- a/.github/workflows/full-regression.yml +++ b/.github/workflows/full-regression.yml @@ -17,6 +17,10 @@ jobs: runs-on: ubuntu-latest env: CCACHE_DIR: ${{ github.workspace }}/.ccache + strategy: + max-parallel: 2 + matrix: + idx: [ 0, 1, 2, 3 ] steps: - name: Checkout repository @@ -67,29 +71,15 @@ jobs: cmake --build build ccache -s - - name: Analyze top-level examples folder, split into 8 seperate lists of input scripts + - name: Full regression tests, splitting the top-level example input into 4 lists shell: bash run: | source linuxenv/bin/activate python3 tools/regression-tests/run_tests.py \ --lmp-bin=build/lmp \ --config-file=tools/regression-tests/config_serial.yaml \ - --examples-top-level=examples --analyze --num-workers=8 + --examples-top-level=examples --analyze --num-workers=4 - run_tests: - name: Full Regression Test - # restrict to official LAMMPS repository - if: ${{ github.repository == 'lammps/lammps' }} - runs-on: ubuntu-latest - strategy: - max-parallel: 2 - matrix: - idx: [ 0, 1 ] - - steps: - - name: Run regression tests - run: | - source linuxenv/bin/activate python3 tools/regression-tests/run_tests.py \ --lmp-bin=build/lmp \ --config-file=tools/regression-tests/config_serial.yaml \ @@ -101,3 +91,5 @@ jobs: - name: Upload artifacts uses: actions/upload-artifact@v4 + + From 4e40b4ba63c0b613bcca2b670693f691fc342951 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Wed, 28 Aug 2024 14:11:23 -0500 Subject: [PATCH 100/314] upload the artifacts of the full regression test workflow --- .github/workflows/full-regression.yml | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/.github/workflows/full-regression.yml b/.github/workflows/full-regression.yml index 458b48ef0a..d1b0c0c86a 100644 --- a/.github/workflows/full-regression.yml +++ b/.github/workflows/full-regression.yml @@ -88,8 +88,13 @@ jobs: --progress-file=progress-${{ matrix.idx }}.yaml \ --log-file=run-${{ matrix.idx }}.log + tar -cvf full-regression-test.tar run*.log progress*.yaml output*.xml + - name: Upload artifacts uses: actions/upload-artifact@v4 + with: + name: full-regression-test-artifact + path: full-regression-test.tar From aa088da59bb16ed5ec6d3a685adf30295d3ad106 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Wed, 28 Aug 2024 14:43:27 -0500 Subject: [PATCH 101/314] pack test output into separate artifacts --- .github/workflows/full-regression.yml | 5 +---- 1 file changed, 1 insertion(+), 4 deletions(-) diff --git a/.github/workflows/full-regression.yml b/.github/workflows/full-regression.yml index d1b0c0c86a..34a4907d02 100644 --- a/.github/workflows/full-regression.yml +++ b/.github/workflows/full-regression.yml @@ -88,13 +88,10 @@ jobs: --progress-file=progress-${{ matrix.idx }}.yaml \ --log-file=run-${{ matrix.idx }}.log - tar -cvf full-regression-test.tar run*.log progress*.yaml output*.xml + tar -cvf full-regression-test-${{ matrix.idx }}.tar run-${{ matrix.idx }}.log progress-${{ matrix.idx }}.yaml output-${{ matrix.idx }}.xml - name: Upload artifacts uses: actions/upload-artifact@v4 - with: - name: full-regression-test-artifact - path: full-regression-test.tar From 5306f5ff18f43d038a1ddf1b0bbd1c61ec8eb696 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Wed, 28 Aug 2024 15:35:25 -0500 Subject: [PATCH 102/314] provide path to the artifacts --- .github/workflows/full-regression.yml | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/.github/workflows/full-regression.yml b/.github/workflows/full-regression.yml index 34a4907d02..7ae324f99a 100644 --- a/.github/workflows/full-regression.yml +++ b/.github/workflows/full-regression.yml @@ -92,6 +92,8 @@ jobs: - name: Upload artifacts uses: actions/upload-artifact@v4 - + with: + name: full-regression-test-artifact + path: full-regression-test-*.tar From 796a0f18d3880619a577339ac965b114161d6792 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Wed, 28 Aug 2024 16:07:13 -0500 Subject: [PATCH 103/314] upload per-job artifacts, try action merge in a separate job --- .github/workflows/full-regression.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/full-regression.yml b/.github/workflows/full-regression.yml index 7ae324f99a..b97910d32c 100644 --- a/.github/workflows/full-regression.yml +++ b/.github/workflows/full-regression.yml @@ -94,6 +94,6 @@ jobs: uses: actions/upload-artifact@v4 with: name: full-regression-test-artifact - path: full-regression-test-*.tar + path: full-regression-test-${{ matrix.idx }}.tar From 04bd62a677ef869e2caaa7bf27987dda88a6023f Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Wed, 28 Aug 2024 16:13:10 -0500 Subject: [PATCH 104/314] add another job with the action merge --- .github/workflows/full-regression.yml | 11 ++++++++++- 1 file changed, 10 insertions(+), 1 deletion(-) diff --git a/.github/workflows/full-regression.yml b/.github/workflows/full-regression.yml index b97910d32c..1b8a3d402d 100644 --- a/.github/workflows/full-regression.yml +++ b/.github/workflows/full-regression.yml @@ -95,5 +95,14 @@ jobs: with: name: full-regression-test-artifact path: full-regression-test-${{ matrix.idx }}.tar - + + merge: + runs-on: ubuntu-latest + needs: build + steps: + - name: Merge Artifacts + uses: actions/upload-artifact/merge@v4 + with: + name: merged-full-regresssion-artifact + pattern: full-regression-test-*.tar From a1a3e4e5b7c58af6f024b8cdf21f7f3bf26b84b3 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Wed, 28 Aug 2024 16:45:00 -0500 Subject: [PATCH 105/314] name the artifacts with their matrix idx --- .github/workflows/full-regression.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/full-regression.yml b/.github/workflows/full-regression.yml index 1b8a3d402d..fb3ce9cbef 100644 --- a/.github/workflows/full-regression.yml +++ b/.github/workflows/full-regression.yml @@ -93,7 +93,7 @@ jobs: - name: Upload artifacts uses: actions/upload-artifact@v4 with: - name: full-regression-test-artifact + name: full-regression-test-artifact-${{ matrix.idx }} path: full-regression-test-${{ matrix.idx }}.tar merge: From 2d3cd2a0b91fe3c2945deb87f182176c49b28473 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Wed, 28 Aug 2024 17:22:13 -0500 Subject: [PATCH 106/314] fix typo in the per-job artifact names --- .github/workflows/full-regression.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/full-regression.yml b/.github/workflows/full-regression.yml index fb3ce9cbef..94068252a7 100644 --- a/.github/workflows/full-regression.yml +++ b/.github/workflows/full-regression.yml @@ -104,5 +104,5 @@ jobs: uses: actions/upload-artifact/merge@v4 with: name: merged-full-regresssion-artifact - pattern: full-regression-test-*.tar + pattern: full-regression-test-artifact-* From 59fdfaf884ab6f8627968af67b981537692d280f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 31 Aug 2024 01:50:58 -0400 Subject: [PATCH 107/314] consistent indentation --- doc/src/region.rst | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/doc/src/region.rst b/doc/src/region.rst index a6a9469381..92fc2ec460 100644 --- a/doc/src/region.rst +++ b/doc/src/region.rst @@ -18,13 +18,13 @@ Syntax *delete* = no args *block* args = xlo xhi ylo yhi zlo zhi xlo,xhi,ylo,yhi,zlo,zhi = bounds of block in all dimensions (distance units) - xlo,xhi,ylo,yhi,zlo,zhi can be a variable + xlo,xhi,ylo,yhi,zlo,zhi can be a variable *cone* args = dim c1 c2 radlo radhi lo hi dim = *x* or *y* or *z* = axis of cone c1,c2 = coords of cone axis in other 2 dimensions (distance units) radlo,radhi = cone radii at lo and hi end (distance units) lo,hi = bounds of cone in dim (distance units) - c1,c2,radlo,radhi,lo,hi can be a variable (see below) + c1,c2,radlo,radhi,lo,hi can be a variable (see below) *cylinder* args = dim c1 c2 radius lo hi dim = *x* or *y* or *z* = axis of cylinder c1,c2 = coords of cylinder axis in other 2 dimensions (distance units) @@ -34,7 +34,7 @@ Syntax *ellipsoid* args = x y z a b c x,y,z = center of ellipsoid (distance units) a,b,c = half the length of the principal axes of the ellipsoid (distance units) - x,y,z,a,b and c can be a variable (see below) + x,y,z,a,b and c can be a variable (see below) *plane* args = px py pz nx ny nz px,py,pz = point on the plane (distance units) nx,ny,nz = direction normal to plane (distance units) @@ -47,7 +47,7 @@ Syntax *sphere* args = x y z radius x,y,z = center of sphere (distance units) radius = radius of sphere (distance units) - x,y,z, and radius can be a variable (see below) + x,y,z, and radius can be a variable (see below) *union* args = N reg-ID1 reg-ID2 ... N = # of regions to follow, must be 2 or greater reg-ID1,reg-ID2, ... = IDs of regions to join together @@ -209,7 +209,7 @@ and *ellipsoid* the x-, y-, and z- coordinates of the center of the sphere/ellipsoid can be specified as an equal-style variable. And for style *cylinder* the two center positions c1 and c2 for the location of the cylinder axes can be specified as a equal-style variable. For style *cone* -all properties can be defined via equal-style variables. For style *plane* +all properties can be defined via equal-style variables. For style *plane* the point can be defined via equal-style variables. If the value is a variable, it should be specified as v_name, where From b2ce4051aa27b4092df03e817bf1adf73d7a2717 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 31 Aug 2024 01:53:54 -0400 Subject: [PATCH 108/314] Consistent spacing after full stops. --- doc/src/region.rst | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/doc/src/region.rst b/doc/src/region.rst index 92fc2ec460..7ceef94b04 100644 --- a/doc/src/region.rst +++ b/doc/src/region.rst @@ -167,7 +167,7 @@ extending in the y-direction from -5.0 to the upper box boundary. .. versionadded:: 4May2022 -For style *ellipsoid*, an axis-aligned ellipsoid is defined. The +For style *ellipsoid*, an axis-aligned ellipsoid is defined. The ellipsoid has its center at (x,y,z) and is defined by 3 axis-aligned vectors given by A = (a,0,0); B = (0,b,0); C = (0,0,c). Note that although the ellipsoid is specified as axis-aligned it can be rotated @@ -204,13 +204,13 @@ and with radius as its radius. The *radius* value for styles *sphere* and *cylinder*, and the parameters a,b,c for style *ellipsoid*, can each be specified as an -equal-style :doc:`variable `. Likewise, for style *sphere* +equal-style :doc:`variable `. Likewise, for style *sphere* and *ellipsoid* the x-, y-, and z- coordinates of the center of the -sphere/ellipsoid can be specified as an equal-style variable. And for -style *cylinder* the two center positions c1 and c2 for the location -of the cylinder axes can be specified as a equal-style variable. For style *cone* -all properties can be defined via equal-style variables. For style *plane* -the point can be defined via equal-style variables. +sphere/ellipsoid can be specified as an equal-style variable. And for +style *cylinder* the two center positions c1 and c2 for the location of +the cylinder axes can be specified as a equal-style variable. For style +*cone* all properties can be defined via equal-style variables. For +style *plane* the point can be defined via equal-style variables. If the value is a variable, it should be specified as v_name, where name is the variable name. In this case, the variable will be From a7649309983650785d70f203cff4bea414e3b720 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 31 Aug 2024 02:00:30 -0400 Subject: [PATCH 109/314] consolidate replicated enum to base class header and inside the class definition --- src/region.h | 2 ++ src/region_block.cpp | 2 -- src/region_cone.cpp | 2 -- src/region_cylinder.cpp | 2 -- src/region_ellipsoid.cpp | 2 -- src/region_plane.cpp | 2 -- src/region_sphere.cpp | 2 -- 7 files changed, 2 insertions(+), 12 deletions(-) diff --git a/src/region.h b/src/region.h index f273485dce..19fdec31c7 100644 --- a/src/region.h +++ b/src/region.h @@ -20,6 +20,8 @@ namespace LAMMPS_NS { class Region : protected Pointers { public: + enum { CONSTANT, VARIABLE }; + char *id, *style; Region **reglist; int interior; // 1 for interior, 0 for exterior diff --git a/src/region_block.cpp b/src/region_block.cpp index efa3d8ca6a..9376016843 100644 --- a/src/region_block.cpp +++ b/src/region_block.cpp @@ -23,8 +23,6 @@ using namespace LAMMPS_NS; -enum { CONSTANT, VARIABLE }; - static constexpr double BIG = 1.0e20; /* ---------------------------------------------------------------------- */ diff --git a/src/region_cone.cpp b/src/region_cone.cpp index dc37eeefe3..401ed53735 100644 --- a/src/region_cone.cpp +++ b/src/region_cone.cpp @@ -27,8 +27,6 @@ using namespace LAMMPS_NS; -enum { CONSTANT, VARIABLE }; - static constexpr double BIG = 1.0e20; /* ---------------------------------------------------------------------- */ diff --git a/src/region_cylinder.cpp b/src/region_cylinder.cpp index 11783dc125..2ad0ba82f5 100644 --- a/src/region_cylinder.cpp +++ b/src/region_cylinder.cpp @@ -26,8 +26,6 @@ using namespace LAMMPS_NS; static constexpr double BIG = 1.0e20; -enum { CONSTANT, VARIABLE }; - /* ---------------------------------------------------------------------- */ RegCylinder::RegCylinder(LAMMPS *lmp, int narg, char **arg) : diff --git a/src/region_ellipsoid.cpp b/src/region_ellipsoid.cpp index daabd621c8..a0b4b9e544 100644 --- a/src/region_ellipsoid.cpp +++ b/src/region_ellipsoid.cpp @@ -23,8 +23,6 @@ using namespace LAMMPS_NS; -enum { CONSTANT, VARIABLE }; - static double GetRoot2D(double r0, double z0, double z1, double g); static double GetRoot3D(double r0, double r1, double z0, double z1, double z2, double g); diff --git a/src/region_plane.cpp b/src/region_plane.cpp index d8c09fa3cb..5917efc11b 100644 --- a/src/region_plane.cpp +++ b/src/region_plane.cpp @@ -22,8 +22,6 @@ using namespace LAMMPS_NS; -enum { CONSTANT, VARIABLE }; - /* ---------------------------------------------------------------------- */ RegPlane::RegPlane(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg), diff --git a/src/region_sphere.cpp b/src/region_sphere.cpp index cd20a697d4..f449978938 100644 --- a/src/region_sphere.cpp +++ b/src/region_sphere.cpp @@ -22,8 +22,6 @@ using namespace LAMMPS_NS; -enum { CONSTANT, VARIABLE }; - /* ---------------------------------------------------------------------- */ RegSphere::RegSphere(LAMMPS *lmp, int narg, char **arg) : From 62bfd7dc74329f5374641dd210df4aea0966e496 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 31 Aug 2024 16:05:55 -0400 Subject: [PATCH 110/314] Move Linux unit test workflow to PR #4304 --- .github/workflows/unittest-linux.yml | 76 ---------------------------- 1 file changed, 76 deletions(-) delete mode 100644 .github/workflows/unittest-linux.yml diff --git a/.github/workflows/unittest-linux.yml b/.github/workflows/unittest-linux.yml deleted file mode 100644 index 49477f7765..0000000000 --- a/.github/workflows/unittest-linux.yml +++ /dev/null @@ -1,76 +0,0 @@ -# GitHub action to build LAMMPS on Linux and run standard unit tests -name: "Unittest for Linux" - -on: - push: - branches: - - develop - - quick-regression - pull_request: - branches: - - develop - - workflow_dispatch: - -jobs: - build: - name: Quick Regression Test - if: ${{ github.repository == 'lammps/lammps' }} - runs-on: ubuntu-latest - env: - CCACHE_DIR: ${{ github.workspace }}/.ccache - - steps: - - name: Checkout repository - uses: actions/checkout@v4 - with: - fetch-depth: 2 - - - name: Install extra packages - run: | - sudo apt-get install -y ccache mold ninja-build - sudo apt-get install -y libeigen3-dev libgsl-dev libcurl4-openssl-dev python3-dev - - - name: Create Build Environment - run: mkdir build - - - name: Set up ccache - uses: actions/cache@v4 - with: - path: ${{ env.CCACHE_DIR }} - key: linux-unit-ccache-${{ github.sha }} - restore-keys: linux-unit-ccache- - - - name: Building LAMMPS via CMake - shell: bash - run: | - ccache -z - python3 -m venv linuxenv - source linuxenv/bin/activate - python3 -m pip install numpy - python3 -m pip install pyyaml - cmake -S cmake -B build \ - -C cmake/presets/gcc.cmake \ - -C cmake/presets/most.cmake \ - -D CMAKE_CXX_COMPILER_LAUNCHER=ccache \ - -D CMAKE_C_COMPILER_LAUNCHER=ccache \ - -D BUILD_SHARED_LIBS=on \ - -D LAMMPS_SIZES=bigbig \ - -D DOWNLOAD_POTENTIALS=off \ - -D ENABLE_TESTING=on \ - -D PKG_MANIFOLD=on \ - -D PKG_ML-PACE=on \ - -D PKG_ML-RANN=on \ - -D PKG_RHEO=on \ - -D PKG_PTM=on \ - -D PKG_PYTHON=on \ - -D PKG_QTB=on \ - -D PKG_SMTBQ=on \ - -G Ninja - cmake --build build - ccache -s - - - name: Run Tests - working-directory: build - shell: bash - run: ctest -V From 6fb50cbdc140f9a01ab9fc79f2f2b2fdaba58621 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 31 Aug 2024 23:16:02 -0400 Subject: [PATCH 111/314] integrate quick regression support into regression tester --- .github/workflows/full-regression.yml | 6 +- .github/workflows/quick-regression.yml | 36 ++- tools/regression-tests/config_serial.yaml | 2 +- .../{get-quick-list.py => get_quick_list.py} | 14 +- tools/regression-tests/run_tests.py | 306 +++++++++++------- 5 files changed, 220 insertions(+), 144 deletions(-) rename tools/regression-tests/{get-quick-list.py => get_quick_list.py} (97%) diff --git a/.github/workflows/full-regression.yml b/.github/workflows/full-regression.yml index 94068252a7..d208538a7d 100644 --- a/.github/workflows/full-regression.yml +++ b/.github/workflows/full-regression.yml @@ -11,14 +11,14 @@ on: jobs: build: - name: Build + name: Build LAMMPS # restrict to official LAMMPS repository if: ${{ github.repository == 'lammps/lammps' }} runs-on: ubuntu-latest env: CCACHE_DIR: ${{ github.workspace }}/.ccache strategy: - max-parallel: 2 + max-parallel: 4 matrix: idx: [ 0, 1, 2, 3 ] @@ -71,7 +71,7 @@ jobs: cmake --build build ccache -s - - name: Full regression tests, splitting the top-level example input into 4 lists + - name: Run Full Regression Tests shell: bash run: | source linuxenv/bin/activate diff --git a/.github/workflows/quick-regression.yml b/.github/workflows/quick-regression.yml index 89da0bfb0a..297b45c5ec 100644 --- a/.github/workflows/quick-regression.yml +++ b/.github/workflows/quick-regression.yml @@ -14,11 +14,16 @@ on: jobs: build: - name: Quick Regression Test + name: Build LAMMPS + # restrict to official LAMMPS repository if: ${{ github.repository == 'lammps/lammps' }} runs-on: ubuntu-latest env: CCACHE_DIR: ${{ github.workspace }}/.ccache + strategy: + max-parallel: 4 + matrix: + idx: [ 0, 1, 2, 3 ] steps: - name: Checkout repository @@ -70,21 +75,38 @@ jobs: cmake --build build ccache -s - - name: Run Selected Regression Tests + - name: Run Regression Tests for Modified Styles shell: bash run: | source linuxenv/bin/activate - python3 tools/regression-tests/get-quick-list.py python3 tools/regression-tests/run_tests.py \ --lmp-bin=build/lmp \ --config-file=tools/regression-tests/config_serial.yaml \ - --list-input=input_list.txt - tar -cvf quick-regression-test.tar run.log progress.yaml + --examples-top-level=examples --quick --quick-branch=origin/develop --num-workers=4 + + python3 tools/regression-tests/run_tests.py \ + --lmp-bin=build/lmp \ + --config-file=tools/regression-tests/config_serial.yaml \ + --list-input=input-list-${{ matrix.idx }}.txt \ + --output-file=output-${{ matrix.idx }}.xml \ + --progress-file=progress-${{ matrix.idx }}.yaml \ + --log-file=run-${{ matrix.idx }}.log + + tar -cvf quick-regression-test-${{ matrix.idx }}.tar run-${{ matrix.idx }}.log progress-${{ matrix.idx }}.yaml output-${{ matrix.idx }}.xml - name: Upload artifacts uses: actions/upload-artifact@v4 with: - name: quick-regression-test-artifact - path: quick-regression-test.tar + name: quick-regression-test-artifact-${{ matrix.idx }} + path: quick-regression-test-${{ matrix.idx }}.tar + merge: + runs-on: ubuntu-latest + needs: build + steps: + - name: Merge Artifacts + uses: actions/upload-artifact/merge@v4 + with: + name: merged-quick-regresssion-artifact + pattern: quick-regression-test-artifact-* diff --git a/tools/regression-tests/config_serial.yaml b/tools/regression-tests/config_serial.yaml index ce984bb2b8..fb79c301f1 100644 --- a/tools/regression-tests/config_serial.yaml +++ b/tools/regression-tests/config_serial.yaml @@ -36,7 +36,7 @@ in.bucky-plus-cnt*, ] - timeout: 10 + timeout: 30 nugget: 1.0 epsilon: 1e-16 diff --git a/tools/regression-tests/get-quick-list.py b/tools/regression-tests/get_quick_list.py similarity index 97% rename from tools/regression-tests/get-quick-list.py rename to tools/regression-tests/get_quick_list.py index 9af91b139c..457137a7b9 100644 --- a/tools/regression-tests/get-quick-list.py +++ b/tools/regression-tests/get_quick_list.py @@ -244,7 +244,7 @@ def get_examples_using_styles(regex, examples='examples'): with open(filename) as f: for line in f: if commands.match(line): - inputs.append(filename) + inputs.append(str(filename)) break return inputs @@ -258,14 +258,8 @@ if __name__ == "__main__": regex = make_regex(styles) if regex: inputs = get_examples_using_styles(regex, os.path.join(LAMMPS_DIR,'examples')) - - print("Suggested inputs for testing:") - # input_list.txt is used for the regression tester tool - with open('input_list.txt', 'w') as f: - for inp in inputs: - print(inp) - f.write(str(inp) + '\n') - + else: + inputs = [] print("Found changes to the following styles:") print("Commands: ", styles['command']) print("Atom styles: ", styles['atom']) @@ -282,3 +276,5 @@ if __name__ == "__main__": print("Region styles: ", styles['region']) print("Integrate styles: ", styles['integrate']) print("Minimize styles: ", styles['minimize']) + + print("Example input files affected: ", len(inputs)) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 82da5bfac5..d369eec9c8 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -29,7 +29,7 @@ TODO: + be able to be invoked from run_tests in the lammps-testing infrastruture The following Python packages need to be installed into an activated environment: - + python3 -m venv testing-env source testing-env/bin/activate pip install numpy pyyaml junit_xml @@ -54,16 +54,16 @@ Example usage: 4) Specify a list of example input scripts (e.g. obtained from running tools/regression-tests/get-quick-list.py) python3 run_tests.py --lmp-bin=/path/to/lmp_binary --config-file=/path/to/config/file/config.yaml \ --list-input=input_list.txt - + 5) Test a LAMMPS binary with the whole top-level /examples folder in a LAMMPS source tree python3 run_tests.py --lmp-bin=/path/to/lmp_binary --examples-top-level=/path/to/lammps/examples - 6) Analyze the LAMMPS binary annd whole top-level /examples folder in a LAMMPS source tree + 6) Analyze the LAMMPS binary and whole top-level /examples folder in a LAMMPS source tree and generate separate input lists for 8 workers: python3 run_tests.py --lmp-bin=/path/to/lmp_binary --examples-top-level=/path/to/lammps/examples \ --analyze --num-workers=8 - The output of this run is 8 files folder-list-[0-7].txt that lists the subfolders + The output of this run is 8 files folder-list-[0-7].txt that lists the subfolders and 8 files input-list-[0-7].txt that lists the input scripts under the top-level example folders. With these lists, one can launch multiple instances of run_tests.py simultaneously each with a list of example subfolders (Case 3), or with a list of input scripts (Case 4). @@ -76,6 +76,7 @@ import logging import os import re import subprocess +import sys #from multiprocessing import Pool # need "pip install numpy pyyaml" @@ -90,6 +91,13 @@ try: except ImportError: from yaml import SafeLoader as Loader +# infer top level LAMMPS dir from filename +LAMMPS_DIR = os.path.realpath(os.path.join(os.path.dirname(__file__), '..', '..')) + +# import git interface module +sys.path.append(os.path.realpath(os.path.join(LAMMPS_DIR, 'tools', 'regression-tests'))) +import get_quick_list + ''' data structure to store the test result ''' @@ -104,11 +112,11 @@ class TestResult: ''' Iterate over a list of input folders and scripts using the given lmp_binary and the testing configuration - lmp_binary : full path to the LAMMPS binary + lmp_binary : full path to the LAMMPS binary input_folder : the absolute path to the input files input_list : list of the input scripts under the input_folder config : the dict that contains the test configuration - + output_buf: placeholder for storing the output of a given worker return @@ -186,7 +194,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file num_skipped = num_skipped + 1 test_id = test_id + 1 continue - + if 'packaged not installed' in status: msg = " + " + input + f" ({test_id+1}/{num_tests}): due to package not installed (see {progress_file})" logger.info(msg) @@ -196,14 +204,14 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file num_skipped = num_skipped + 1 test_id = test_id + 1 continue - + # if annotating input scripts with REG markers is True if using_markers == True: input_test = 'test.' + input if os.path.isfile(input) == True: if has_markers(input): process_markers(input, input_test) - + else: print(f"WARNING: {input} does not have REG markers") input_markers = input + '.markers' @@ -214,7 +222,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file os.system(cmd_str) generate_markers(input, input_markers) process_markers(input_markers, input_test) - + else: # else the same file name for testing input_test = input @@ -222,7 +230,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file str_t = " + " + input_test + f" ({test_id+1}/{num_tests})" logger.info(str_t) print(str_t) - + # check if a reference log file exists in the current folder: log.DDMMMYY.basename.g++.[nprocs] # assuming that input file names start with "in." (except in.disp, in.disp2 and in.dos in phonon/) basename = input_test[3:] @@ -260,15 +268,15 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file # if there is no ref log file and not running with valgrind if ref_logfile_exist == False and use_valgrind == False: max_np = 4 - + saved_nprocs = config['nprocs'] - + # if the maximum number of procs is different from the value in the configuration file # then override the setting for this particular input script if max_np != int(config['nprocs']): config['nprocs'] = str(max_np) - # store the value of nprocs + # store the value of nprocs nprocs = int(config['nprocs']) # if valgrind is used for mem check, the run command will be @@ -296,7 +304,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file error_line = line break logger.info(f" The run terminated with {input_test} gives the following output:") - logger.info(f" {error_line}") + logger.info(f" {error_line}") if "Unrecognized" in output: result.status = f"error, unrecognized command, package not installed, {error_line}" elif "Unknown" in output: @@ -334,7 +342,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file # if skip numerical checks, then skip the rest if skip_numerical_check == True: - msg = "completed, skipping numerical checks" + msg = "completed, skipping numerical checks" if use_valgrind == True: if "All heap blocks were freed" in error: msg += ", no memory leak" @@ -475,7 +483,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file if verbose == True: print("Quantities".ljust(width) + "Output".center(width) + "Reference".center(width) + "Abs Diff Check".center(width) + "Rel Diff Check".center(width)) - + # check if overrides for this input scipt is specified overrides = {} if 'overrides' in config: @@ -521,7 +529,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file abs_diff_check = "PASSED" rel_diff_check = "PASSED" - + if quantity in config['tolerance'] or quantity in overrides: if quantity in config['tolerance']: @@ -547,7 +555,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file else: # N/A means that tolerances are not defined in the config file abs_diff_check = "N/A" - rel_diff_check = "N/A" + rel_diff_check = "N/A" if verbose == True and abs_diff_check != "N/A" and rel_diff_check != "N/A": print(f"{thermo[irun]['keywords'][i].ljust(width)} {str(val).rjust(20)} {str(ref).rjust(20)} " @@ -580,7 +588,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file msg = f" all {num_checks} thermo checks passed." print(msg) logger.info(msg) - result.status = "passed" + result.status = "passed" num_passed = num_passed + 1 results.append(result) @@ -621,7 +629,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file of output and the inner list the values of the columns matching the header keywords for that step. ''' def extract_thermo(yamlFileName): - docs = "" + docs = "" with open(yamlFileName) as f: for line in f: m = re.search(r"^(keywords:.*$|data:$|---$|\.\.\.$| - \[.*\]$)", line) @@ -658,7 +666,7 @@ def extract_data_to_yaml(inputFileName): if "Loop" in line: reading = False docs += "...\n" - + if reading == True and "Step" not in line: if "WARNING" in line: continue @@ -718,7 +726,7 @@ def get_lammps_build_configuration(lmp_binary): operating_system = line if "Git info" in line: GitInfo = line - + row += 1 packages = packages.strip() @@ -729,7 +737,7 @@ def get_lammps_build_configuration(lmp_binary): if line != "": if "-DLAMMPS" in line: compile_flags += " " + line.strip() - + row += 1 return packages.split(" "), operating_system, GitInfo, compile_flags @@ -780,7 +788,7 @@ def execute(lmp_binary, config, input_file_name, generate_ref_yaml=False): for i in range(num_workers): args.append((input1, input2, output_buf)) - with Pool(num_workers) as pool: + with Pool(num_workers) as pool: results = pool.starmap(func, args) ''' def divide_into_N(original_list, N): @@ -807,7 +815,7 @@ def process_markers(inputFileName, outputFileName): # replace #REG:ADD with empty string (i.e. adding the text at the end of the line) data = data.replace("#REG:ADD", "") - # replace the line contaning #REG:SUB with a line with the text that follows this marker + # replace the line contaning #REG:SUB with a line with the text that follows this marker data = data.splitlines() separator="#REG:SUB" out = [] @@ -881,6 +889,8 @@ if __name__ == "__main__": list_input = "" list_subfolders = "" analyze = False + quick = False + quick_branch = "origin/develop" # distribute the total number of input scripts over the workers num_workers = 1 @@ -888,9 +898,9 @@ if __name__ == "__main__": # parse the arguments parser = ArgumentParser() parser.add_argument("--lmp-bin", dest="lmp_binary", default="", help="LAMMPS binary") - parser.add_argument("--config-file", dest="config_file", default=configFileName, - help="Configuration YAML file") - parser.add_argument("--examples-top-level", dest="example_toplevel", default="", help="Examples top-level") + parser.add_argument("--config-file", dest="config_file", default=configFileName, help="Configuration YAML file") + parser.add_argument("--examples-top-level", dest="example_toplevel", default=os.path.join(LAMMPS_DIR, 'examples'), + help="Examples top-level") parser.add_argument("--example-folders", dest="example_folders", default="", help="Example subfolders") parser.add_argument("--list-input", dest="list_input", default="", help="File that lists the input scripts") parser.add_argument("--list-subfolders", dest="list_subfolders", default="", help="File that lists the subfolders") @@ -904,8 +914,13 @@ if __name__ == "__main__": parser.add_argument("--output-file",dest="output", default=output_file, help="Output file") parser.add_argument("--log-file",dest="logfile", default=log_file, help="Log file") parser.add_argument("--progress-file",dest="progress_file", default=progress_file, help="Progress file") - parser.add_argument("--analyze",dest="analyze", action='store_true', default=False, + analyze = parser.add_mutually_exclusive_group() + analyze.add_argument("--analyze",dest="analyze", action='store_true', default=False, help="Analyze the testing folders and report statistics, not running the tests") + analyze.add_argument("--quick", dest="quick", action='store_true', default=False, + help="Determine which test inputs have commands changed between a branch and the head") + parser.add_argument("--quick-branch", dest="quick_branch", default=quick_branch, + help="Branch to which compare the current head to for changed styles") parser.add_argument("--skip-numerical-check",dest="skip_numerical_check", action='store_true', default=False, help="Generating reference data") @@ -924,11 +939,13 @@ if __name__ == "__main__": example_toplevel = args.example_toplevel if args.example_folders != "": example_subfolders = args.example_folders.split(';') - + genref = args.genref verbose = args.verbose log_file = args.logfile analyze = args.analyze + quick = args.quick + quick_branch = args.quick_branch skip_numerical_check = args.skip_numerical_check resume = args.resume progress_file = args.progress_file @@ -948,51 +965,20 @@ if __name__ == "__main__": inplace_input = True test_cases = [] - # if the example folders are not specified from the command-line argument --example-folders - # then use the path from --example-top-folder, or from the input-list read from a text file - if len(example_subfolders) == 0: - - # if the top level is specified - if len(example_toplevel) != 0: - # getting the list of all the input files because there are subfolders (e.g. PACKAGES) under the top level - cmd_str = f"find {example_toplevel} -name \"in.*\" " - p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) - input_list = p.stdout.split('\n') - input_list.remove("") - msg = f"\nThere are {len(input_list)} input scripts in total under the {example_toplevel} folder." + # generate list of input scripts with commands that have been changed + if quick: + headers = get_quick_list.changed_files_from_git(quick_branch) + print("headers ", headers) + styles = get_quick_list.get_command_from_header(headers, LAMMPS_DIR) + print("styles ", styles) + regex = get_quick_list.make_regex(styles) + print("regex ", regex) + if regex: + input_list = get_quick_list.get_examples_using_styles(regex, example_toplevel) + msg = f"\nThere are {len(input_list)} input scripts with changed styles relative to branch {quick_branch}." print(msg) logger.info(msg) - # get the input file list - # TODO: generate a list of tuples, each tuple contains a folder list for a worker, - # then use multiprocessing.Pool starmap() - folder_list = [] - for input in input_list: - folder = input.rsplit('/', 1)[0] - # unique folders in the list - if folder not in folder_list: - folder_list.append(folder) - - # divide the list of folders into num_workers chunks - sublists = divide_into_N(folder_list, num_workers) - - # write each chunk to a file - idx = 0 - for list_input in sublists: - filename = f"folder-list-{idx}.txt" - with open(filename, "w") as f: - for folder in list_input: - # count the number of input scripts in each folder - cmd_str = f"ls {folder}/in.* | wc -l" - p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) - num_input = p.stdout.split('\n')[0] - f.write(folder + ' ' + num_input + '\n') - f.close() - idx = idx + 1 - - # working on all the folders for now - example_subfolders = folder_list - # divide the list of input scripts into num_workers chunks sublists = divide_into_N(input_list, num_workers) @@ -1005,53 +991,125 @@ if __name__ == "__main__": f.write(inp + '\n') f.close() idx = idx + 1 - - # if a list of subfolders is provided from a text file (list_subfolders from the command-line argument) - elif len(list_subfolders) != 0: - num_inputscripts = 0 - with open(list_subfolders, "r") as f: - all_subfolders = f.read().splitlines() - f.close() - for line in all_subfolders: - if len(line) > 0: - # skip subfolders - if line[0] == '#': - continue - folder = line.split()[0] - example_subfolders.append(folder) - num_inputscripts += int(line.split()[1]) - msg = f"\nThere are {len(example_subfolders)} folders with {num_inputscripts} input scripts in total listed in {list_input}." - print(msg) - logger.info(msg) - - # if a list of input scripts is provided from a text file (list_input from the command-line argument) - elif len(list_input) != 0: - num_inputscripts = 0 - folder_list = [] - with open(list_input, "r") as f: - all_inputs = f.read().splitlines() - f.close() - - for line in all_inputs: - if len(line) > 0: - # skip input scripts - if line[0] == '#': - continue - input = line.split()[0] - folder = input.rsplit('/', 1)[0] - # unique folders in the list - if folder not in folder_list: - folder_list.append(folder) - example_inputs.append(input) - num_inputscripts += 1 - - example_subfolders = folder_list - msg = f"\nThere are {num_inputscripts} input scripts listed in {list_input}." - print(msg) - logger.info(msg) - else: - inplace_input = False + msg = f"\nThere are no input scripts with changed styles relative to branch {quick_branch}." + print(msg) + logger.info(msg) + for idx in range(0, num_workers): + try: + os.remove(f"folder-list-{idx}.txt") + except: + pass + try: + os.remove(f"input-list-{idx}.txt") + except: + pass + quit() + else: + # if the example folders are not specified from the command-line argument --example-folders + # then use the path from --example-top-folder, or from the input-list read from a text file + if len(example_subfolders) == 0: + + # if the top level is specified + if len(example_toplevel) != 0: + # getting the list of all the input files because there are subfolders (e.g. PACKAGES) under the top level + cmd_str = f"find {example_toplevel} -name \"in.*\" " + p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) + input_list = p.stdout.split('\n') + input_list.remove("") + msg = f"\nThere are {len(input_list)} input scripts in total under the {example_toplevel} folder." + print(msg) + logger.info(msg) + + # get the input file list + # TODO: generate a list of tuples, each tuple contains a folder list for a worker, + # then use multiprocessing.Pool starmap() + folder_list = [] + for input in input_list: + folder = input.rsplit('/', 1)[0] + # unique folders in the list + if folder not in folder_list: + folder_list.append(folder) + + # divide the list of folders into num_workers chunks + sublists = divide_into_N(folder_list, num_workers) + + # write each chunk to a file + idx = 0 + for list_input in sublists: + filename = f"folder-list-{idx}.txt" + with open(filename, "w") as f: + for folder in list_input: + # count the number of input scripts in each folder + cmd_str = f"ls {folder}/in.* | wc -l" + p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) + num_input = p.stdout.split('\n')[0] + f.write(folder + ' ' + num_input + '\n') + f.close() + idx = idx + 1 + + # working on all the folders for now + example_subfolders = folder_list + + # divide the list of input scripts into num_workers chunks + sublists = divide_into_N(input_list, num_workers) + + # write each chunk to a file + idx = 0 + for list_input in sublists: + filename = f"input-list-{idx}.txt" + with open(filename, "w") as f: + for inp in list_input: + f.write(inp + '\n') + f.close() + idx = idx + 1 + + # if a list of subfolders is provided from a text file (list_subfolders from the command-line argument) + elif len(list_subfolders) != 0: + num_inputscripts = 0 + with open(list_subfolders, "r") as f: + all_subfolders = f.read().splitlines() + f.close() + for line in all_subfolders: + if len(line) > 0: + # skip subfolders + if line[0] == '#': + continue + folder = line.split()[0] + example_subfolders.append(folder) + num_inputscripts += int(line.split()[1]) + msg = f"\nThere are {len(example_subfolders)} folders with {num_inputscripts} input scripts in total listed in {list_input}." + print(msg) + logger.info(msg) + + # if a list of input scripts is provided from a text file (list_input from the command-line argument) + elif len(list_input) != 0: + num_inputscripts = 0 + folder_list = [] + with open(list_input, "r") as f: + all_inputs = f.read().splitlines() + f.close() + + for line in all_inputs: + if len(line) > 0: + # skip input scripts + if line[0] == '#': + continue + input = line.split()[0] + folder = input.rsplit('/', 1)[0] + # unique folders in the list + if folder not in folder_list: + folder_list.append(folder) + example_inputs.append(input) + num_inputscripts += 1 + + example_subfolders = folder_list + msg = f"\nThere are {num_inputscripts} input scripts listed in {list_input}." + print(msg) + logger.info(msg) + + else: + inplace_input = False # if analyze the example folders (and split into separate lists for top-level examples), not running any test if analyze == True: @@ -1063,7 +1121,7 @@ if __name__ == "__main__": absolute_path = os.path.abspath(configFileName) print(f"\nRegression test configuration file:\n {absolute_path}") f.close() - + # check if lmp_binary is specified in the config yaml if lmp_binary == "": if config['lmp_binary'] == "": @@ -1091,7 +1149,7 @@ if __name__ == "__main__": pwd = p.stdout.split('\n')[0] pwd = os.path.abspath(pwd) print("\nWorking directory: " + pwd) - + progress_file_abs = pwd + "/" + progress_file last_progress = {} if resume == False: @@ -1124,7 +1182,7 @@ if __name__ == "__main__": for i in range(num_workers): args.append((input1, input2, output)) - with Pool(num_workers) as pool: + with Pool(num_workers) as pool: results = pool.starmap(func, args) ''' @@ -1204,9 +1262,9 @@ if __name__ == "__main__": print(msg) # optional: need to check if junit_xml packaged is already installed in the env - # generate a JUnit XML file + # generate a JUnit XML file with open(output_file, 'w') as f: - test_cases = [] + test_cases = [] for result in all_results: #print(f"{result.name}: {result.status}") case = TestCase(name=result.name, classname=result.name) From f39e795bca9d1f420e74c8ea7dff8d7fe2224809 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 31 Aug 2024 23:19:16 -0400 Subject: [PATCH 112/314] revert changes to create_box --- src/create_box.cpp | 56 +++++++++++++++++++--------------------------- 1 file changed, 23 insertions(+), 33 deletions(-) diff --git a/src/create_box.cpp b/src/create_box.cpp index 93e699e06b..8a74ffd7bd 100644 --- a/src/create_box.cpp +++ b/src/create_box.cpp @@ -49,13 +49,11 @@ void CreateBox::command(int narg, char **arg) Region *region = nullptr; int triclinic_general = 0; - if (strcmp(arg[1], "NULL") == 0) - triclinic_general = 1; + if (strcmp(arg[1],"NULL") == 0) triclinic_general = 1; else { region = domain->get_region_by_id(arg[1]); if (!region) error->all(FLERR, "Create_box region {} does not exist", arg[1]); - if (region->bboxflag == 0) - error->all(FLERR, "Create_box region does not support a bounding box"); + if (region->bboxflag == 0) error->all(FLERR, "Create_box region does not support a bounding box"); region->init(); } @@ -79,9 +77,9 @@ void CreateBox::command(int narg, char **arg) domain->boxlo[2] = region->extent_zlo; domain->boxhi[2] = region->extent_zhi; - // region is prism - // seutp restricted triclinic box - // set simulation domain from prism params + // region is prism + // seutp restricted triclinic box + // set simulation domain from prism params } else { domain->triclinic = 1; @@ -99,17 +97,17 @@ void CreateBox::command(int narg, char **arg) if (domain->dimension == 2) { if (domain->boxlo[2] >= 0.0 || domain->boxhi[2] <= 0.0) - error->all(FLERR, "Create_box region zlo/zhi for 2d simulation must straddle 0.0"); + error->all(FLERR,"Create_box region zlo/zhi for 2d simulation must straddle 0.0"); } - // setup general triclinic box (with no region) - // read next box extent arguments to create ABC edge vectors + origin - // define_general_triclinic() converts - // ABC edge vectors + origin to restricted triclinic + // setup general triclinic box (with no region) + // read next box extent arguments to create ABC edge vectors + origin + // define_general_triclinic() converts + // ABC edge vectors + origin to restricted triclinic } else if (triclinic_general) { if (!domain->lattice->is_general_triclinic()) - error->all(FLERR, "Create_box for general triclinic requires triclnic/general lattice"); + error->all(FLERR,"Create_box for general triclinic requires triclnic/general lattice"); if (iarg + 6 > narg) utils::missing_cmd_args(FLERR, "create_box general triclinic", error); @@ -123,50 +121,42 @@ void CreateBox::command(int narg, char **arg) if (domain->dimension == 2) if (clo != -0.5 || chi != 0.5) - error->all(FLERR, "Create_box for general triclinic requires clo = -0.5 and chi = 0.5"); + error->all(FLERR,"Create_box for general triclinic requires clo = -0.5 and chi = 0.5"); // use lattice2box() to generate origin and ABC vectors // origin = abc lo // ABC vectors = hi in one dim - origin - double avec[3], bvec[3], cvec[3], origin[3]; - double px, py, pz; + double avec[3],bvec[3],cvec[3],origin[3]; + double px,py,pz; - px = alo; - py = blo; - pz = clo; - domain->lattice->lattice2box(px, py, pz); + px = alo; py = blo; pz = clo; + domain->lattice->lattice2box(px,py,pz); origin[0] = px; origin[1] = py; origin[2] = pz; - px = ahi; - py = blo; - pz = clo; - domain->lattice->lattice2box(px, py, pz); + px = ahi; py = blo; pz = clo; + domain->lattice->lattice2box(px,py,pz); avec[0] = px - origin[0]; avec[1] = py - origin[1]; avec[2] = pz - origin[2]; - px = alo; - py = bhi; - pz = clo; - domain->lattice->lattice2box(px, py, pz); + px = alo; py = bhi; pz = clo; + domain->lattice->lattice2box(px,py,pz); bvec[0] = px - origin[0]; bvec[1] = py - origin[1]; bvec[2] = pz - origin[2]; - px = alo; - py = blo; - pz = chi; - domain->lattice->lattice2box(px, py, pz); + px = alo; py = blo; pz = chi; + domain->lattice->lattice2box(px,py,pz); cvec[0] = px - origin[0]; cvec[1] = py - origin[1]; cvec[2] = pz - origin[2]; // define general triclinic box within Domain class - domain->define_general_triclinic(avec, bvec, cvec, origin); + domain->define_general_triclinic(avec,bvec,cvec,origin); } // if molecular, zero out topology info From 0f1b7b5bd6b725740410511acae5c478e4c8bd43 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 1 Sep 2024 00:09:19 -0400 Subject: [PATCH 113/314] simplify even more --- .github/workflows/full-regression.yml | 9 ++++----- .github/workflows/quick-regression.yml | 9 ++++----- 2 files changed, 8 insertions(+), 10 deletions(-) diff --git a/.github/workflows/full-regression.yml b/.github/workflows/full-regression.yml index d208538a7d..d1302836d3 100644 --- a/.github/workflows/full-regression.yml +++ b/.github/workflows/full-regression.yml @@ -30,8 +30,8 @@ jobs: - name: Install extra packages run: | - sudo apt-get install -y ccache ninja-build - sudo apt-get install -y libeigen3-dev libgsl-dev libcurl4-openssl-dev python3-dev + sudo apt-get install -y ccache ninja-build libeigen3-dev \ + libgsl-dev libcurl4-openssl-dev python3-dev - name: Create Build Environment run: mkdir build @@ -49,9 +49,8 @@ jobs: ccache -z python3 -m venv linuxenv source linuxenv/bin/activate - python3 -m pip install numpy - python3 -m pip install pyyaml - python3 -m pip install junit_xml + python3 -m pip install --upgrade pip + python3 -m pip install numpy pyyaml junit_xml cmake -S cmake -B build \ -C cmake/presets/gcc.cmake \ -C cmake/presets/most.cmake \ diff --git a/.github/workflows/quick-regression.yml b/.github/workflows/quick-regression.yml index 297b45c5ec..e3feb637d7 100644 --- a/.github/workflows/quick-regression.yml +++ b/.github/workflows/quick-regression.yml @@ -34,8 +34,8 @@ jobs: - name: Install extra packages run: | - sudo apt-get install -y ccache ninja-build - sudo apt-get install -y libeigen3-dev libgsl-dev libcurl4-openssl-dev python3-dev + sudo apt-get install -y ccache ninja-build libeigen3-dev \ + libgsl-dev libcurl4-openssl-dev python3-dev - name: Create Build Environment run: mkdir build @@ -53,9 +53,8 @@ jobs: ccache -z python3 -m venv linuxenv source linuxenv/bin/activate - python3 -m pip install numpy - python3 -m pip install pyyaml - python3 -m pip install junit_xml + python3 -m pip install --upgrade pip + python3 -m pip install numpy pyyaml junit_xml cmake -S cmake -B build \ -C cmake/presets/gcc.cmake \ -C cmake/presets/most.cmake \ From af747ac6c00795114d02f10368e49deff800a0fe Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 1 Sep 2024 00:17:25 -0400 Subject: [PATCH 114/314] restore old code structure so we can test subsets again --- tools/regression-tests/run_tests.py | 192 ++++++++++++++-------------- 1 file changed, 96 insertions(+), 96 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index d369eec9c8..e53fcc6126 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -899,8 +899,7 @@ if __name__ == "__main__": parser = ArgumentParser() parser.add_argument("--lmp-bin", dest="lmp_binary", default="", help="LAMMPS binary") parser.add_argument("--config-file", dest="config_file", default=configFileName, help="Configuration YAML file") - parser.add_argument("--examples-top-level", dest="example_toplevel", default=os.path.join(LAMMPS_DIR, 'examples'), - help="Examples top-level") + parser.add_argument("--examples-top-level", dest="example_toplevel", default="", help="Examples top-level") parser.add_argument("--example-folders", dest="example_folders", default="", help="Example subfolders") parser.add_argument("--list-input", dest="list_input", default="", help="File that lists the input scripts") parser.add_argument("--list-subfolders", dest="list_subfolders", default="", help="File that lists the subfolders") @@ -974,6 +973,7 @@ if __name__ == "__main__": regex = get_quick_list.make_regex(styles) print("regex ", regex) if regex: + if not example_toplevel: example_toplevel = os.path.join(LAMMPS_DIR, 'examples') input_list = get_quick_list.get_examples_using_styles(regex, example_toplevel) msg = f"\nThere are {len(input_list)} input scripts with changed styles relative to branch {quick_branch}." print(msg) @@ -1005,111 +1005,111 @@ if __name__ == "__main__": except: pass quit() - else: - # if the example folders are not specified from the command-line argument --example-folders - # then use the path from --example-top-folder, or from the input-list read from a text file - if len(example_subfolders) == 0: - # if the top level is specified - if len(example_toplevel) != 0: - # getting the list of all the input files because there are subfolders (e.g. PACKAGES) under the top level - cmd_str = f"find {example_toplevel} -name \"in.*\" " - p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) - input_list = p.stdout.split('\n') - input_list.remove("") - msg = f"\nThere are {len(input_list)} input scripts in total under the {example_toplevel} folder." - print(msg) - logger.info(msg) + # if the example folders are not specified from the command-line argument --example-folders + # then use the path from --example-top-folder, or from the input-list read from a text file + elif len(example_subfolders) == 0: - # get the input file list - # TODO: generate a list of tuples, each tuple contains a folder list for a worker, - # then use multiprocessing.Pool starmap() - folder_list = [] - for input in input_list: - folder = input.rsplit('/', 1)[0] - # unique folders in the list - if folder not in folder_list: - folder_list.append(folder) + # if the top level is specified + if len(example_toplevel) != 0: + # getting the list of all the input files because there are subfolders (e.g. PACKAGES) under the top level + cmd_str = f"find {example_toplevel} -name \"in.*\" " + p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) + input_list = p.stdout.split('\n') + input_list.remove("") + msg = f"\nThere are {len(input_list)} input scripts in total under the {example_toplevel} folder." + print(msg) + logger.info(msg) - # divide the list of folders into num_workers chunks - sublists = divide_into_N(folder_list, num_workers) + # get the input file list + # TODO: generate a list of tuples, each tuple contains a folder list for a worker, + # then use multiprocessing.Pool starmap() + folder_list = [] + for input in input_list: + folder = input.rsplit('/', 1)[0] + # unique folders in the list + if folder not in folder_list: + folder_list.append(folder) - # write each chunk to a file - idx = 0 - for list_input in sublists: - filename = f"folder-list-{idx}.txt" - with open(filename, "w") as f: - for folder in list_input: - # count the number of input scripts in each folder - cmd_str = f"ls {folder}/in.* | wc -l" - p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) - num_input = p.stdout.split('\n')[0] - f.write(folder + ' ' + num_input + '\n') - f.close() - idx = idx + 1 + # divide the list of folders into num_workers chunks + sublists = divide_into_N(folder_list, num_workers) - # working on all the folders for now - example_subfolders = folder_list - - # divide the list of input scripts into num_workers chunks - sublists = divide_into_N(input_list, num_workers) - - # write each chunk to a file - idx = 0 - for list_input in sublists: - filename = f"input-list-{idx}.txt" - with open(filename, "w") as f: - for inp in list_input: - f.write(inp + '\n') - f.close() - idx = idx + 1 - - # if a list of subfolders is provided from a text file (list_subfolders from the command-line argument) - elif len(list_subfolders) != 0: - num_inputscripts = 0 - with open(list_subfolders, "r") as f: - all_subfolders = f.read().splitlines() + # write each chunk to a file + idx = 0 + for list_input in sublists: + filename = f"folder-list-{idx}.txt" + with open(filename, "w") as f: + for folder in list_input: + # count the number of input scripts in each folder + cmd_str = f"ls {folder}/in.* | wc -l" + p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) + num_input = p.stdout.split('\n')[0] + f.write(folder + ' ' + num_input + '\n') f.close() - for line in all_subfolders: - if len(line) > 0: - # skip subfolders - if line[0] == '#': - continue - folder = line.split()[0] - example_subfolders.append(folder) - num_inputscripts += int(line.split()[1]) - msg = f"\nThere are {len(example_subfolders)} folders with {num_inputscripts} input scripts in total listed in {list_input}." - print(msg) - logger.info(msg) + idx = idx + 1 - # if a list of input scripts is provided from a text file (list_input from the command-line argument) - elif len(list_input) != 0: - num_inputscripts = 0 - folder_list = [] - with open(list_input, "r") as f: - all_inputs = f.read().splitlines() + # working on all the folders for now + example_subfolders = folder_list + + # divide the list of input scripts into num_workers chunks + sublists = divide_into_N(input_list, num_workers) + + # write each chunk to a file + idx = 0 + for list_input in sublists: + filename = f"input-list-{idx}.txt" + with open(filename, "w") as f: + for inp in list_input: + f.write(inp + '\n') f.close() + idx = idx + 1 - for line in all_inputs: - if len(line) > 0: - # skip input scripts - if line[0] == '#': - continue - input = line.split()[0] - folder = input.rsplit('/', 1)[0] - # unique folders in the list - if folder not in folder_list: - folder_list.append(folder) - example_inputs.append(input) - num_inputscripts += 1 + # if a list of subfolders is provided from a text file (list_subfolders from the command-line argument) + elif len(list_subfolders) != 0: + num_inputscripts = 0 + with open(list_subfolders, "r") as f: + all_subfolders = f.read().splitlines() + f.close() + for line in all_subfolders: + if len(line) > 0: + # skip subfolders + if line[0] == '#': + continue + folder = line.split()[0] + example_subfolders.append(folder) + num_inputscripts += int(line.split()[1]) + msg = f"\nThere are {len(example_subfolders)} folders with {num_inputscripts} input scripts in total listed in {list_input}." + print(msg) + logger.info(msg) - example_subfolders = folder_list - msg = f"\nThere are {num_inputscripts} input scripts listed in {list_input}." - print(msg) - logger.info(msg) + # if a list of input scripts is provided from a text file (list_input from the command-line argument) + elif len(list_input) != 0: + num_inputscripts = 0 + folder_list = [] + with open(list_input, "r") as f: + all_inputs = f.read().splitlines() + f.close() - else: - inplace_input = False + for line in all_inputs: + if len(line) > 0: + # skip input scripts + if line[0] == '#': + continue + input = line.split()[0] + folder = input.rsplit('/', 1)[0] + # unique folders in the list + if folder not in folder_list: + folder_list.append(folder) + example_inputs.append(input) + num_inputscripts += 1 + + example_subfolders = folder_list + msg = f"\nThere are {num_inputscripts} input scripts listed in {list_input}." + print(msg) + logger.info(msg) + + else: + inplace_input = False # if analyze the example folders (and split into separate lists for top-level examples), not running any test if analyze == True: From 3ea061279597bb352aed0946746ebaba72cff01b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 1 Sep 2024 00:37:59 -0400 Subject: [PATCH 115/314] small cleanups --- .github/workflows/full-regression.yml | 1 + tools/regression-tests/get_quick_list.py | 1 + tools/regression-tests/run_tests.py | 4 +--- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/.github/workflows/full-regression.yml b/.github/workflows/full-regression.yml index d1302836d3..821481567d 100644 --- a/.github/workflows/full-regression.yml +++ b/.github/workflows/full-regression.yml @@ -27,6 +27,7 @@ jobs: uses: actions/checkout@v4 with: fetch-depth: 2 + show-progress: false - name: Install extra packages run: | diff --git a/tools/regression-tests/get_quick_list.py b/tools/regression-tests/get_quick_list.py index 457137a7b9..9ebcce0aa2 100644 --- a/tools/regression-tests/get_quick_list.py +++ b/tools/regression-tests/get_quick_list.py @@ -278,3 +278,4 @@ if __name__ == "__main__": print("Minimize styles: ", styles['minimize']) print("Example input files affected: ", len(inputs)) + print("inputs: ", inputs.sort()) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index e53fcc6126..21f79b66de 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -967,15 +967,13 @@ if __name__ == "__main__": # generate list of input scripts with commands that have been changed if quick: headers = get_quick_list.changed_files_from_git(quick_branch) - print("headers ", headers) styles = get_quick_list.get_command_from_header(headers, LAMMPS_DIR) - print("styles ", styles) regex = get_quick_list.make_regex(styles) - print("regex ", regex) if regex: if not example_toplevel: example_toplevel = os.path.join(LAMMPS_DIR, 'examples') input_list = get_quick_list.get_examples_using_styles(regex, example_toplevel) msg = f"\nThere are {len(input_list)} input scripts with changed styles relative to branch {quick_branch}." + msg += "\nChanged styles: " + str(styles) print(msg) logger.info(msg) From d3d9094ad06abfe918b955155747eacc106f0b8a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 1 Sep 2024 00:44:23 -0400 Subject: [PATCH 116/314] update settings when the actions will be triggered automatically --- .github/workflows/full-regression.yml | 1 - .github/workflows/quick-regression.yml | 4 ---- 2 files changed, 5 deletions(-) diff --git a/.github/workflows/full-regression.yml b/.github/workflows/full-regression.yml index 821481567d..d13e8eb385 100644 --- a/.github/workflows/full-regression.yml +++ b/.github/workflows/full-regression.yml @@ -5,7 +5,6 @@ on: push: branches: - develop - - quick-regression workflow_dispatch: diff --git a/.github/workflows/quick-regression.yml b/.github/workflows/quick-regression.yml index e3feb637d7..b6ca7c5618 100644 --- a/.github/workflows/quick-regression.yml +++ b/.github/workflows/quick-regression.yml @@ -2,10 +2,6 @@ name: "Quick Regression Test" on: - push: - branches: - - develop - - quick-regression pull_request: branches: - develop From aa901b205defba9889dd89120ab6fbc8c2fd074d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 1 Sep 2024 00:59:15 -0400 Subject: [PATCH 117/314] only run quick regression if there are actual input files to process --- .github/workflows/quick-regression.yml | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/.github/workflows/quick-regression.yml b/.github/workflows/quick-regression.yml index b6ca7c5618..7fc684be5d 100644 --- a/.github/workflows/quick-regression.yml +++ b/.github/workflows/quick-regression.yml @@ -79,13 +79,16 @@ jobs: --config-file=tools/regression-tests/config_serial.yaml \ --examples-top-level=examples --quick --quick-branch=origin/develop --num-workers=4 - python3 tools/regression-tests/run_tests.py \ + if [ -f input-list-${{ matrix.idx }}.txt ] + then \ + python3 tools/regression-tests/run_tests.py \ --lmp-bin=build/lmp \ --config-file=tools/regression-tests/config_serial.yaml \ --list-input=input-list-${{ matrix.idx }}.txt \ --output-file=output-${{ matrix.idx }}.xml \ --progress-file=progress-${{ matrix.idx }}.yaml \ --log-file=run-${{ matrix.idx }}.log + fi tar -cvf quick-regression-test-${{ matrix.idx }}.tar run-${{ matrix.idx }}.log progress-${{ matrix.idx }}.yaml output-${{ matrix.idx }}.xml From da98d30cf791ec94887ec95ee193e7e8fd265271 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 1 Sep 2024 08:31:52 -0400 Subject: [PATCH 118/314] update README --- tools/regression-tests/README | 16 +++++++++++----- 1 file changed, 11 insertions(+), 5 deletions(-) diff --git a/tools/regression-tests/README b/tools/regression-tests/README index 810b96e87c..eec11c19ff 100644 --- a/tools/regression-tests/README +++ b/tools/regression-tests/README @@ -34,13 +34,13 @@ Limitations: TODO: + keep track of the testing progress to resume the testing from the last checkpoint - + distribute the input list across multiple processes via multiprocessing, or + + distribute the input list across multiple processes via multiprocessing, or split the list of input scripts into separate runs (there are 800+ input script under the top-level examples) + be able to be invoked from run_tests in the lammps-testing infrastruture The following Python packages need to be installed into an activated environment: - + python3 -m venv testing-env source testing-env/bin/activate pip install numpy pyyaml junit_xml @@ -62,18 +62,24 @@ Example uses: python3 run_tests.py --lmp-bin=/path/to/lmp_binary --config-file=/path/to/config/file/config.yaml \ --list-input=list_subfolders1.txt --output-file=output1.txt --progress-file=progress1.yaml \ --log-file=run1.log - + 4) Test a LAMMPS binary with the whole top-level /examples folder in a LAMMPS source tree python3 run_tests.py --lmp-bin=/path/to/lmp_binary --examples-top-level=/path/to/lammps/examples - 5) Analyze (dry run) the LAMMPS binary annd whole top-level /examples folder in a LAMMPS source tree + 5) Analyze (dry run) the LAMMPS binary and whole top-level /examples folder in a LAMMPS source tree and generate separate input lists for 8 workers: python3 run_tests.py --lmp-bin=/path/to/lmp_binary --examples-top-level=/path/to/lammps/examples \ - --dry-run --num-workers=8 + --analyze --num-workers=8 This is used for splitting the subfolders into separate input lists and launching different instances of run_tests.py simultaneously. + 6) Prepare (dry run) for a quick regression test run that only runs inputs with commands and styles that + have changes in the current branch versus the selected upstream branch. Curb at 40 runs and split and + write out separate lists for 4 workers: + python3 run_tests.py --lmp-bin=/path/to/lmp_binary --examples-top-level=/path/to/lammps/examples \ + --quick --quick-branch=origin/develop --quick-max= 40 --num-workers=4 + An example of the test configuration `config.yaml` is given as below. --- From 6aa6ed86be223c8122b0dc207b42d9e516e57a97 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 1 Sep 2024 08:33:12 -0400 Subject: [PATCH 119/314] Curb number of (randomly) selected tests for quick regression run --- tools/regression-tests/run_tests.py | 10 ++++++++++ 1 file changed, 10 insertions(+) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 21f79b66de..2cc1be0618 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -74,6 +74,7 @@ import datetime import fnmatch import logging import os +import random import re import subprocess import sys @@ -891,6 +892,7 @@ if __name__ == "__main__": analyze = False quick = False quick_branch = "origin/develop" + quick_max = 50 # distribute the total number of input scripts over the workers num_workers = 1 @@ -920,6 +922,8 @@ if __name__ == "__main__": help="Determine which test inputs have commands changed between a branch and the head") parser.add_argument("--quick-branch", dest="quick_branch", default=quick_branch, help="Branch to which compare the current head to for changed styles") + parser.add_argument("--quick-max", dest="quick_max", default=50, + help="Maximum number of inputs to randomly select") parser.add_argument("--skip-numerical-check",dest="skip_numerical_check", action='store_true', default=False, help="Generating reference data") @@ -945,6 +949,7 @@ if __name__ == "__main__": analyze = args.analyze quick = args.quick quick_branch = args.quick_branch + quick_max = args.quick_max skip_numerical_check = args.skip_numerical_check resume = args.resume progress_file = args.progress_file @@ -974,6 +979,11 @@ if __name__ == "__main__": input_list = get_quick_list.get_examples_using_styles(regex, example_toplevel) msg = f"\nThere are {len(input_list)} input scripts with changed styles relative to branch {quick_branch}." msg += "\nChanged styles: " + str(styles) + + if len(input_list) > quick_max: + input_list = random.sample(input_list, quick_max) + msq += "\nTesting " + str(quick_max) + " randomly selected inputs" + print(msg) logger.info(msg) From 14dc3261604954cdd38a424434e689dc60feeaed Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 1 Sep 2024 08:36:50 -0400 Subject: [PATCH 120/314] fix typo --- tools/regression-tests/run_tests.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 2cc1be0618..07e3aca049 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -982,7 +982,7 @@ if __name__ == "__main__": if len(input_list) > quick_max: input_list = random.sample(input_list, quick_max) - msq += "\nTesting " + str(quick_max) + " randomly selected inputs" + msg += "\nTesting " + str(quick_max) + " randomly selected inputs" print(msg) logger.info(msg) From a9573551a74c11c1a868b56853b55d95f87eb689 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 1 Sep 2024 08:43:16 -0400 Subject: [PATCH 121/314] run 100 quick test inputs at the most --- .github/workflows/quick-regression.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/quick-regression.yml b/.github/workflows/quick-regression.yml index 7fc684be5d..618a3f87ae 100644 --- a/.github/workflows/quick-regression.yml +++ b/.github/workflows/quick-regression.yml @@ -77,7 +77,7 @@ jobs: python3 tools/regression-tests/run_tests.py \ --lmp-bin=build/lmp \ --config-file=tools/regression-tests/config_serial.yaml \ - --examples-top-level=examples --quick --quick-branch=origin/develop --num-workers=4 + --examples-top-level=examples --quick --quick-branch=origin/develop --quick-max=100 --num-workers=4 if [ -f input-list-${{ matrix.idx }}.txt ] then \ From 27d5ad1714ed98166c08a22012026c3f64e93836 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 1 Sep 2024 08:49:13 -0400 Subject: [PATCH 122/314] convert string to int --- tools/regression-tests/run_tests.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 07e3aca049..0b9d5c2a37 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -949,7 +949,7 @@ if __name__ == "__main__": analyze = args.analyze quick = args.quick quick_branch = args.quick_branch - quick_max = args.quick_max + quick_max = int(args.quick_max) skip_numerical_check = args.skip_numerical_check resume = args.resume progress_file = args.progress_file From 49d2a4026d1efac2fdd57945a6bf56caabce885e Mon Sep 17 00:00:00 2001 From: alphataubio Date: Wed, 4 Sep 2024 16:11:17 -0400 Subject: [PATCH 123/314] Update fix_efield.h --- src/fix_efield.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/fix_efield.h b/src/fix_efield.h index df6b336e4c..72fd204898 100644 --- a/src/fix_efield.h +++ b/src/fix_efield.h @@ -59,7 +59,7 @@ class FixEfield : public Fix { double **efield; int force_flag; - double *fsum, fsum_all[4]; // need fsum double*, not double[] for kokkos dual view + double fsum[4], fsum_all[4]; void update_efield_variables(); }; } // namespace LAMMPS_NS From ab10f2d7237a0a66574183befd40dd10831ea07f Mon Sep 17 00:00:00 2001 From: alphataubio Date: Wed, 4 Sep 2024 16:12:23 -0400 Subject: [PATCH 124/314] Update fix_efield.cpp --- src/fix_efield.cpp | 2 -- 1 file changed, 2 deletions(-) diff --git a/src/fix_efield.cpp b/src/fix_efield.cpp index b8aab3177a..9a1650c6ac 100644 --- a/src/fix_efield.cpp +++ b/src/fix_efield.cpp @@ -56,7 +56,6 @@ FixEfield::FixEfield(LAMMPS *lmp, int narg, char **arg) : ilevel_respa = 0; energy_global_flag = 1; virial_global_flag = virial_peratom_flag = 1; - fsum = new double[4]; qe2f = force->qe2f; xstyle = ystyle = zstyle = estyle = pstyle = NONE; @@ -132,7 +131,6 @@ FixEfield::~FixEfield() { if (copymode) return; - delete[] fsum; delete[] xstr; delete[] ystr; delete[] zstr; From 4ed5dfe88d891f1c8034550c55576484a45356ee Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Wed, 4 Sep 2024 15:32:20 -0500 Subject: [PATCH 125/314] reported the total wall time of each run in the progress.yaml file --- tools/regression-tests/run_tests.py | 80 ++++++++++++++++++++--------- 1 file changed, 56 insertions(+), 24 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 0b9d5c2a37..ce03f63188 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -1,6 +1,6 @@ #!/usr/bin/env python3 ''' -UPDATE: August 28, 2024: +UPDATE: September 4, 2024: Launching the LAMMPS binary under testing using a configuration defined in a yaml file (e.g. config.yaml). Comparing the output thermo with that in the existing log file (with the same nprocs) + data in the log files are extracted and converted into yaml data structure @@ -20,6 +20,20 @@ With the current features, users can: + distribute the input list across multiple processes via multiprocessing, or split the list of input scripts into separate runs (there are 800+ input script under the top-level examples) + +Input arguments: + + the path to a LAMMPS binary (can be relative to the working directory) + + a test configuration file (see tools/regression-tests/config.yaml for an example) + + a text file that lists of folders where the input scripts reside and how many of them line by line, or + a text file that list of input scripts, or + the path to the top-level examples + +Output: + + progress.yaml: testing results of individual input scripts that were tested + with the status (completed or failed) with error messages (for failed runs), and walltime + + output.xml: testing results in the JUnit XML format + + run.log: screen output and error of individual runs + Limitations: - input scripts use thermo style multi (e.g., examples/peptide) do not work with the expected thermo output format - input scripts that require partition runs (e.g. examples/neb) need a separate config file, e.g. args: "--partition 3x1" @@ -34,17 +48,17 @@ The following Python packages need to be installed into an activated environment source testing-env/bin/activate pip install numpy pyyaml junit_xml -Example usage: +Example usage (aka, tests for this script): 1) Simple use (using the provided tools/regression-tests/config.yaml and the examples/ folder at the top level) - python3 run_tests.py --lmp-bin=/path/to/lmp_binary + python3 run_tests.py --lmp-bin=build/lmp --config-file=tools/regression-tests/config.yaml 2) Use a custom testing configuration python3 run_tests.py --lmp-bin=/path/to/lmp_binary --config-file=/path/to/config/file/config.yaml 3) Specify a list of example folders python3 run_tests.py --lmp-bin=/path/to/lmp_binary --config-file=/path/to/config/file/config.yaml \ - --example-folders="/path/to/examples/folder1;/path/to/examples/folder2" + --example-folders="/path/to/examples/melt;/path/to/examples/rigid" The example subfolders can also be loaded from a text file list_subfolders1.txt: python3 run_tests.py --lmp-bin=/path/to/lmp_binary --config-file=/path/to/config/file/config.yaml \ @@ -57,6 +71,7 @@ Example usage: 5) Test a LAMMPS binary with the whole top-level /examples folder in a LAMMPS source tree python3 run_tests.py --lmp-bin=/path/to/lmp_binary --examples-top-level=/path/to/lammps/examples + --config-file=tools/regression-tests/config_serial.yaml 6) Analyze the LAMMPS binary and whole top-level /examples folder in a LAMMPS source tree and generate separate input lists for 8 workers: @@ -153,13 +168,18 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file else: progress = open(progress_file, "w") + # walltime = -2: skipped tests + # -1: failed tests + # >= 0: walltime in seconds (e.g. in.melt walltime = 0.2 seconds) + walltime = -2 + # skip the input file if listed in the config file or matched with a pattern if 'skip' in config: if input in config['skip']: msg = " + " + input + f" ({test_id+1}/{num_tests}): skipped as specified in {configFileName}" print(msg) logger.info(msg) - progress.write(f"{input}: {{ folder: {input_folder}, status: \"skipped\" }}\n") + progress.write(f"{input}: {{ folder: {input_folder}, status: \"skipped\", walltime: {walltime} }}\n") progress.close() num_skipped = num_skipped + 1 test_id = test_id + 1 @@ -177,7 +197,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file msg = " + " + input + f" ({test_id+1}/{num_tests}): skipped as specified in {configFileName}" print(msg) logger.info(msg) - progress.write(f"{input}: {{ folder: {input_folder}, status: \"skipped\" }}\n") + progress.write(f"{input}: {{ folder: {input_folder}, status: \"skipped\", walltime: {walltime} }}\n") progress.close() num_skipped = num_skipped + 1 test_id = test_id + 1 @@ -288,6 +308,9 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file config['mpiexec_numproc_flag'] = "" nprocs = 1 + # default walltime value of failed tests + walltime = -1 + result = TestResult(name=input, output="", time="", status="passed") # run the LAMMPS binary with the input script @@ -307,11 +330,11 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file logger.info(f" The run terminated with {input_test} gives the following output:") logger.info(f" {error_line}") if "Unrecognized" in output: - result.status = f"error, unrecognized command, package not installed, {error_line}" + result.status = f"failed, unrecognized command, package not installed, {error_line}" elif "Unknown" in output: - result.status = f"error, unknown command, package not installed, {error_line}" + result.status = f"failed, unknown command, package not installed, {error_line}" else: - result.status = f"error, {error_line}." + result.status = f"failed, {error_line}." logger.info(f" Output:") logger.info(f" {output}") @@ -319,7 +342,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file num_error = num_error + 1 results.append(result) - progress.write(f"{input}: {{ folder: {input_folder}, status: \"{result.status}\" }}\n") + progress.write(f"{input}: {{ folder: {input_folder}, status: \"{result.status}\", walltime: {walltime} }}\n") progress.close() test_id = test_id + 1 @@ -331,7 +354,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file logger.info(f" Output:") logger.info(f" {output}") logger.info(f" Error:\n{error}") - progress.write(f"{input}: {{ folder: {input_folder}, status: \"error, no log.lammps\" }}\n") + progress.write(f"{input}: {{ folder: {input_folder}, status: \"failed, no log.lammps\", walltime: {walltime} }}\n") progress.close() num_error = num_error + 1 test_id = test_id + 1 @@ -352,7 +375,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file num_memleak = num_memleak + 1 result.status = msg results.append(result) - progress.write(f"{input}: {{ folder: {input_folder}, status: \"{msg}\" }}\n") + progress.write(f"{input}: {{ folder: {input_folder}, status: \"{msg}\", walltime: {walltime} }}\n") progress.close() # count the number of completed runs @@ -366,19 +389,28 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file logger.info(f"\n{input_test}:") logger.info(f"\n Output:\n{output}") logger.info(f"\n Error:\n{error}") - progress.write(f"{input}: {{ folder: {input_folder}, status: \"error, no Total wall time in the output.\" }}\n") + progress.write(f"{input}: {{ folder: {input_folder}, status: \"failed, no Total wall time in the output.\", walltime: {walltime} }}\n") progress.close() num_error = num_error + 1 test_id = test_id + 1 continue + for line in output.split('\n'): + if "Total wall time" in line: + walltime_str = line.split('time:')[1] + hours = int(walltime_str.split(':')[0]) + minutes = int(walltime_str.split(':')[1]) + seconds = int(walltime_str.split(':')[2]) + walltime = int(hours * 3600.0 + minutes * 60.0 + seconds) + break + # if there is no Step or no Loop printed out if "Step" not in output or "Loop" not in output: logger.info(f" ERROR: no Step nor Loop in the output.\n") logger.info(f"\n{input_test}:") logger.info(f"\n Output:\n{output}") logger.info(f"\n Error:\n{error}") - progress.write(f"{input}: {{ folder: {input_folder}, status: \"error, no Step nor Loop in the output.\" }}\n") + progress.write(f"{input}: {{ folder: {input_folder}, status: \"failed, no Step nor Loop in the output.\", walltime: {walltime} }}\n") progress.close() num_error = num_error + 1 test_id = test_id + 1 @@ -403,7 +435,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file result.status = msg + ", error parsing log.lammps into YAML" results.append(result) - progress.write(f"{input}: {{ folder: {input_folder}, status: \"{result.status}\" }}\n") + progress.write(f"{input}: {{ folder: {input_folder}, status: \"{result.status}\", walltime: {walltime} }}\n") progress.close() num_completed = num_completed + 1 @@ -422,7 +454,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file logger.info(f" ERROR: Error parsing the reference log file {thermo_ref_file}.") result.status = "skipped numerical checks due to parsing the reference log file" results.append(result) - progress.write(f"{input}: {{ folder: {input_folder}, status: \"completed, numerical checks skipped, unsupported log file format\" }}\n") + progress.write(f"{input}: {{ folder: {input_folder}, status: \"completed, numerical checks skipped, unsupported log file format\", walltime: {walltime} }}\n") progress.close() num_error = num_error + 1 test_id = test_id + 1 @@ -442,7 +474,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file logger.info(f" {thermo_ref_file} also does not exist in the working directory.") result.status = "skipped due to missing the reference log file" results.append(result) - progress.write(f"{input}: {{ folder: {input_folder}, status: \"completed, numerical checks skipped, missing the reference log file\" }}\n") + progress.write(f"{input}: {{ folder: {input_folder}, status: \"completed, numerical checks skipped, missing the reference log file\", walltime: {walltime} }}\n") progress.close() num_error = num_error + 1 test_id = test_id + 1 @@ -455,9 +487,9 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file if num_runs != num_runs_ref: logger.info(f" ERROR: Number of runs in log.lammps ({num_runs}) is different from that in the reference log ({num_runs_ref})." " Check README in the folder, possibly due to using mpirun with partitions or parsing the wrong reference log file.") - result.status = "error, incomplete runs" + result.status = "failed, incomplete runs" results.append(result) - progress.write(f"{input}: {{ folder: {input_folder}, status: \"{result.status}\" }}\n") + progress.write(f"{input}: {{ folder: {input_folder}, status: \"{result.status}\", walltime: {walltime} }}\n") progress.close() num_error = num_error + 1 test_id = test_id + 1 @@ -471,9 +503,9 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file if num_fields != num_fields_ref: logger.info(f" ERROR: Number of thermo colums in log.lammps ({num_fields}) is different from that in the reference log ({num_fields_ref}) in the first run.") logger.info(f" Check both log files for more details.") - result.status = "error, mismatched columns in the log files" + result.status = "failed, mismatched columns in the log files" results.append(result) - progress.write(f"{input}: {{ folder: {input_folder}, status: \"{result.status}\" }}\n") + progress.write(f"{input}: {{ folder: {input_folder}, status: \"{result.status}\", walltime: {walltime} }}\n") progress.close() num_error = num_error + 1 test_id = test_id + 1 @@ -603,7 +635,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file msg += ", memory leaks detected" num_memleak = num_memleak + 1 - progress.write(f"{input}: {{ folder: {input_folder}, status: \"{msg}\" }}\n") + progress.write(f"{input}: {{ folder: {input_folder}, status: \"{msg}\", walltime: {walltime} }}\n") progress.close() # count the number of completed runs @@ -1263,9 +1295,9 @@ if __name__ == "__main__": if passed_tests <= completed_tests: msg += f" - numerical tests passed: {passed_tests}\n" msg += "\nOutput:\n" + msg += f" - Status of the tested inputs : {progress_file}\n" msg += f" - Running log with screen output: {log_file}\n" - msg += f" - Progress with the input list : {progress_file}\n" - msg += f" - Regression test results : {output_file}\n" + msg += f" - Testing result in JUnit XML : {output_file}\n" print(msg) From dfd0772affd377f3d6eef33449edf93eeab46415 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Thu, 5 Sep 2024 10:38:32 -0500 Subject: [PATCH 126/314] list the failed tests (including crashed, with error, or numerical checks) into a separate file --- tools/regression-tests/run_tests.py | 90 +++++++++++++++++++++-------- 1 file changed, 67 insertions(+), 23 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index ce03f63188..791e5739fe 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -29,10 +29,11 @@ Input arguments: the path to the top-level examples Output: - + progress.yaml: testing results of individual input scripts that were tested - with the status (completed or failed) with error messages (for failed runs), and walltime - + output.xml: testing results in the JUnit XML format - + run.log: screen output and error of individual runs + + failure.yaml : list of the failed runs and reasons + + progress.yaml: full testing results of the tested input scripts with the status (completed, failed or skipped) + with error messages (for failed runs), and walltime (in seconds) + + output.xml : testing results in the JUnit XML format + + run.log : screen output and error of individual runs Limitations: - input scripts use thermo style multi (e.g., examples/peptide) do not work with the expected thermo output format @@ -139,9 +140,10 @@ class TestResult: results : a list of TestResult objects stat : a dictionary that lists the number of passed, skipped, failed tests progress_file: yaml file that stores the tested input script and status + failure_file : file that reports the failed runs (a subset of progress_file) last_progress: the dictionary that shows the status of the last tests ''' -def iterate(lmp_binary, input_folder, input_list, config, results, progress_file, last_progress=None, output_buf=None): +def iterate(lmp_binary, input_folder, input_list, config, results, progress_file, failure_file, last_progress=None, output_buf=None): num_tests = len(input_list) num_completed = 0 @@ -159,6 +161,9 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file if 'valgrind' in config['mpiexec']: use_valgrind = True + # record all the failed runs + failure = open(failure_file, "a") + # iterate over the input scripts for input in input_list: @@ -342,8 +347,10 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file num_error = num_error + 1 results.append(result) - progress.write(f"{input}: {{ folder: {input_folder}, status: \"{result.status}\", walltime: {walltime} }}\n") + msg = f"{input}: {{ folder: {input_folder}, status: \"{result.status}\", walltime: {walltime} }}\n" + progress.write(msg) progress.close() + failure.write(msg) test_id = test_id + 1 continue @@ -354,8 +361,12 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file logger.info(f" Output:") logger.info(f" {output}") logger.info(f" Error:\n{error}") - progress.write(f"{input}: {{ folder: {input_folder}, status: \"failed, no log.lammps\", walltime: {walltime} }}\n") + + msg = f"{input}: {{ folder: {input_folder}, status: \"failed, no log.lammps\", walltime: {walltime} }}\n" + progress.write(msg) progress.close() + failure.write(msg) + num_error = num_error + 1 test_id = test_id + 1 continue @@ -375,8 +386,11 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file num_memleak = num_memleak + 1 result.status = msg results.append(result) - progress.write(f"{input}: {{ folder: {input_folder}, status: \"{msg}\", walltime: {walltime} }}\n") + + msg = f"{input}: {{ folder: {input_folder}, status: \"{msg}\", walltime: {walltime} }}\n" + progress.write(msg) progress.close() + failure.write(msg) # count the number of completed runs num_completed = num_completed + 1 @@ -389,29 +403,39 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file logger.info(f"\n{input_test}:") logger.info(f"\n Output:\n{output}") logger.info(f"\n Error:\n{error}") - progress.write(f"{input}: {{ folder: {input_folder}, status: \"failed, no Total wall time in the output.\", walltime: {walltime} }}\n") + + msg = f"{input}: {{ folder: {input_folder}, status: \"failed, no Total wall time in the output.\", walltime: {walltime} }}\n" + progress.write(msg) progress.close() + failure.write(msg) + num_error = num_error + 1 test_id = test_id + 1 continue + # NOTE: Total wall time could be 00:00:00 whereas Loop time is non-zero seonds for line in output.split('\n'): if "Total wall time" in line: walltime_str = line.split('time:')[1] - hours = int(walltime_str.split(':')[0]) - minutes = int(walltime_str.split(':')[1]) - seconds = int(walltime_str.split(':')[2]) - walltime = int(hours * 3600.0 + minutes * 60.0 + seconds) + hms = walltime_str.split(':') + hours = float(hms[0]) + minutes = float(hms[1]) + seconds = float(hms[2]) + walltime = hours * 3600.0 + minutes * 60.0 + seconds break # if there is no Step or no Loop printed out if "Step" not in output or "Loop" not in output: - logger.info(f" ERROR: no Step nor Loop in the output.\n") + logger.info(f" completed, but no Step nor Loop in the output.\n") logger.info(f"\n{input_test}:") logger.info(f"\n Output:\n{output}") logger.info(f"\n Error:\n{error}") - progress.write(f"{input}: {{ folder: {input_folder}, status: \"failed, no Step nor Loop in the output.\", walltime: {walltime} }}\n") + + msg = f"{input}: {{ folder: {input_folder}, status: \"completed, but no Step nor Loop in the output.\", walltime: {walltime} }}\n" + progress.write(msg) progress.close() + failure.write(msg) + num_error = num_error + 1 test_id = test_id + 1 continue @@ -442,7 +466,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file test_id = test_id + 1 continue - # At this point, the run completed without trivial errors, proceed with numerical checks + # At this point, the run completed without trivial errors, proceed with numerical checks for thermo output # check if there is a reference log file for this input if ref_logfile_exist: # parse the thermo output in reference log file @@ -474,8 +498,11 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file logger.info(f" {thermo_ref_file} also does not exist in the working directory.") result.status = "skipped due to missing the reference log file" results.append(result) - progress.write(f"{input}: {{ folder: {input_folder}, status: \"completed, numerical checks skipped, missing the reference log file\", walltime: {walltime} }}\n") + + msg = f"{input}: {{ folder: {input_folder}, status: \"completed, numerical checks skipped due to missing the reference log file\", walltime: {walltime} }}\n" + progress.write(msg) progress.close() + failure.write(msg) num_error = num_error + 1 test_id = test_id + 1 continue @@ -595,17 +622,18 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file "{abs_diff_check.rjust(20)} {rel_diff_check.rjust(20)}") # after all runs completed, or are interrupted in one of the runs (mismatched_columns = True) + if mismatched_columns == True: msg = f" mismatched log files after the first run. Check both log files for more details." print(msg) logger.info(msg) - result.status = "failed" + result.status = "thermo checks failed" if num_abs_failed > 0: msg = f" {num_abs_failed} abs diff thermo checks failed." print(msg) logger.info(msg) - result.status = "failed" + result.status = f"{num_abs_failed} abs thermo checks failed" if verbose == True: for i in failed_abs_output: print(f"- {i}") @@ -613,7 +641,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file msg = f" {num_rel_failed} rel diff thermo checks failed." print(msg) logger.info(msg) - result.status = "failed" + result.status = f"{num_rel_failed} rel thermo checks failed" if verbose == True: for i in failed_rel_output: print(f"- {i}") @@ -621,13 +649,13 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file msg = f" all {num_checks} thermo checks passed." print(msg) logger.info(msg) - result.status = "passed" + result.status = "thermo checks passed" num_passed = num_passed + 1 results.append(result) # check if memleak detects from valgrind run (need to replace "mpirun" -> valgrind --leak-check=yes mpirun") - msg = "completed" + msg = "completed, " + result.status if use_valgrind == True: if "All heap blocks were freed" in error: msg += ", no memory leak" @@ -638,10 +666,17 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file progress.write(f"{input}: {{ folder: {input_folder}, status: \"{msg}\", walltime: {walltime} }}\n") progress.close() + # write to failure if there is any numerical failed check + if num_abs_failed > 0 or num_rel_failed > 0: + failure.write(f"{input}: {{ folder: {input_folder}, status: \"{msg}\", walltime: {walltime} }}\n") + # count the number of completed runs num_completed = num_completed + 1 test_id = test_id + 1 + # close the failure file + failure.close() + stat = { 'num_completed': num_completed, 'num_passed': num_passed, 'num_skipped': num_skipped, @@ -918,6 +953,7 @@ if __name__ == "__main__": verbose = False output_file = "output.xml" progress_file = "progress.yaml" + failure_file = "failure.yaml" log_file = "run.log" list_input = "" list_subfolders = "" @@ -947,6 +983,7 @@ if __name__ == "__main__": parser.add_argument("--output-file",dest="output", default=output_file, help="Output file") parser.add_argument("--log-file",dest="logfile", default=log_file, help="Log file") parser.add_argument("--progress-file",dest="progress_file", default=progress_file, help="Progress file") + parser.add_argument("--failure-file",dest="failure_file", default=failure_file, help="Failure file") analyze = parser.add_mutually_exclusive_group() analyze.add_argument("--analyze",dest="analyze", action='store_true', default=False, help="Analyze the testing folders and report statistics, not running the tests") @@ -985,6 +1022,7 @@ if __name__ == "__main__": skip_numerical_check = args.skip_numerical_check resume = args.resume progress_file = args.progress_file + failure_file = args.failure_file # logging logger = logging.getLogger(__name__) @@ -1203,6 +1241,11 @@ if __name__ == "__main__": except Exception: print(f" Cannot open progress file {progress_file_abs} to resume, rerun all the tests") + # record all the failure cases (overwrite if the file exists) + failure_file_abs = pwd + "/" + failure_file + failure = open(failure_file_abs, "w") + failure.close() + # initialize all the counters total_tests = 0 completed_tests = 0 @@ -1255,7 +1298,7 @@ if __name__ == "__main__": # iterate through the input scripts results = [] - stat = iterate(lmp_binary, directory, input_list, config, results, progress_file_abs, last_progress) + stat = iterate(lmp_binary, directory, input_list, config, results, progress_file_abs, failure_file_abs, last_progress) completed_tests += stat['num_completed'] skipped_tests += stat['num_skipped'] @@ -1295,6 +1338,7 @@ if __name__ == "__main__": if passed_tests <= completed_tests: msg += f" - numerical tests passed: {passed_tests}\n" msg += "\nOutput:\n" + msg += f" - Failed inputs and reasons : {failure_file}\n" msg += f" - Status of the tested inputs : {progress_file}\n" msg += f" - Running log with screen output: {log_file}\n" msg += f" - Testing result in JUnit XML : {output_file}\n" From 688cff71e65eef7759f74bded2b60ff360061e11 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Thu, 5 Sep 2024 11:22:00 -0500 Subject: [PATCH 127/314] print out more info for failed tests if verbose is True, indent output --- tools/regression-tests/run_tests.py | 57 +++++++++++++++++------------ 1 file changed, 34 insertions(+), 23 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 791e5739fe..eb2cf02816 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -143,7 +143,7 @@ class TestResult: failure_file : file that reports the failed runs (a subset of progress_file) last_progress: the dictionary that shows the status of the last tests ''' -def iterate(lmp_binary, input_folder, input_list, config, results, progress_file, failure_file, last_progress=None, output_buf=None): +def iterate(lmp_binary, input_folder, input_list, config, results, progress_file, failure_file, verbose=False, last_progress=None, output_buf=None): num_tests = len(input_list) num_completed = 0 @@ -347,6 +347,8 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file num_error = num_error + 1 results.append(result) + print(f"{result.status}") + msg = f"{input}: {{ folder: {input_folder}, status: \"{result.status}\", walltime: {walltime} }}\n" progress.write(msg) progress.close() @@ -357,7 +359,9 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file # check if a log.lammps file exists in the current folder if os.path.isfile("log.lammps") == False: - logger.info(f" ERROR: No log.lammps generated with {input_test} with return code {returncode}.\n") + msg = f" failed, no log.lammps generated with {input_test} with return code {returncode}.\n" + print(msg) + logger.info(msg) logger.info(f" Output:") logger.info(f" {output}") logger.info(f" Error:\n{error}") @@ -377,7 +381,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file # if skip numerical checks, then skip the rest if skip_numerical_check == True: - msg = "completed, skipping numerical checks" + msg = "completed, skipping numerical checks" if use_valgrind == True: if "All heap blocks were freed" in error: msg += ", no memory leak" @@ -399,7 +403,9 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file # if there is no ERROR in the output, but there is no Total wall time printed out if "Total wall time" not in output: - logger.info(f" ERROR: no Total wall time in the output.\n") + msg = f" failed, no Total wall time in the output.\n" + print(msg) + logger.info(msg) logger.info(f"\n{input_test}:") logger.info(f"\n Output:\n{output}") logger.info(f"\n Error:\n{error}") @@ -413,7 +419,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file test_id = test_id + 1 continue - # NOTE: Total wall time could be 00:00:00 whereas Loop time is non-zero seonds + # NOTE: Total wall time could be 00:00:00 whereas Loop time is non-zero seconds for line in output.split('\n'): if "Total wall time" in line: walltime_str = line.split('time:')[1] @@ -426,7 +432,9 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file # if there is no Step or no Loop printed out if "Step" not in output or "Loop" not in output: - logger.info(f" completed, but no Step nor Loop in the output.\n") + msg = f" completed, but no Step nor Loop in the output.\n" + print(msg) + logger.info(msg) logger.info(f"\n{input_test}:") logger.info(f"\n Output:\n{output}") logger.info(f"\n Error:\n{error}") @@ -462,6 +470,9 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file progress.write(f"{input}: {{ folder: {input_folder}, status: \"{result.status}\", walltime: {walltime} }}\n") progress.close() + if verbose == True: + print(result.status) + num_completed = num_completed + 1 test_id = test_id + 1 continue @@ -474,8 +485,8 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file if thermo_ref: num_runs_ref = len(thermo_ref) else: - # dictionary is empty - logger.info(f" ERROR: Error parsing the reference log file {thermo_ref_file}.") + # thhe thermo_ref dictionary is empty + logger.info(f" failed, error parsing the reference log file {thermo_ref_file}.") result.status = "skipped numerical checks due to parsing the reference log file" results.append(result) progress.write(f"{input}: {{ folder: {input_folder}, status: \"completed, numerical checks skipped, unsupported log file format\", walltime: {walltime} }}\n") @@ -484,7 +495,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file test_id = test_id + 1 continue else: - msg = f" Cannot find the reference log file for {input_test} with the expected format log.[date].{basename}.*.[nprocs]" + msg = f" failed, cannot find the reference log file for {input_test} with the expected format log.[date].{basename}.*.[nprocs]" logger.info(msg) print(msg) # attempt to read in the thermo yaml output from the working directory (the following section will be deprecated) @@ -528,7 +539,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file num_fields = len(thermo[0]['keywords']) num_fields_ref = len(thermo_ref[0]['keywords']) if num_fields != num_fields_ref: - logger.info(f" ERROR: Number of thermo colums in log.lammps ({num_fields}) is different from that in the reference log ({num_fields_ref}) in the first run.") + logger.info(f" failed, number of thermo colums in log.lammps ({num_fields}) is different from that in the reference log ({num_fields_ref}) in the first run.") logger.info(f" Check both log files for more details.") result.status = "failed, mismatched columns in the log files" results.append(result) @@ -541,7 +552,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file # comparing output vs reference values width = 20 if verbose == True: - print("Quantities".ljust(width) + "Output".center(width) + "Reference".center(width) + + print(" Quantities".ljust(width) + "Output".center(width) + "Reference".center(width) + "Abs Diff Check".center(width) + "Rel Diff Check".center(width)) # check if overrides for this input scipt is specified @@ -563,7 +574,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file num_fields = len(thermo[irun]['keywords']) num_fields_ref = len(thermo_ref[irun]['keywords']) if num_fields != num_fields_ref: - logger.info(f" ERROR: Number of thermo columns in log.lammps ({num_fields})") + logger.info(f" failed: Number of thermo columns in log.lammps ({num_fields})") logger.info(f" is different from that in the reference log ({num_fields_ref}) in run {irun}.") mismatched_columns = True continue @@ -618,35 +629,34 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file rel_diff_check = "N/A" if verbose == True and abs_diff_check != "N/A" and rel_diff_check != "N/A": - print(f"{thermo[irun]['keywords'][i].ljust(width)} {str(val).rjust(20)} {str(ref).rjust(20)} " - "{abs_diff_check.rjust(20)} {rel_diff_check.rjust(20)}") + print(f" {thermo[irun]['keywords'][i].ljust(width)} {str(val).rjust(20)} {str(ref).rjust(20)} {abs_diff_check.rjust(20)} {rel_diff_check.rjust(20)}") # after all runs completed, or are interrupted in one of the runs (mismatched_columns = True) if mismatched_columns == True: - msg = f" mismatched log files after the first run. Check both log files for more details." + msg = f" mismatched log files after the first run. Check both log files for more details." print(msg) logger.info(msg) result.status = "thermo checks failed" if num_abs_failed > 0: - msg = f" {num_abs_failed} abs diff thermo checks failed." + msg = f" {num_abs_failed} abs diff thermo checks failed." print(msg) logger.info(msg) result.status = f"{num_abs_failed} abs thermo checks failed" if verbose == True: - for i in failed_abs_output: - print(f"- {i}") + for out in failed_abs_output: + print(f" - {out}") if num_rel_failed > 0: - msg = f" {num_rel_failed} rel diff thermo checks failed." + msg = f" {num_rel_failed} rel diff thermo checks failed." print(msg) logger.info(msg) result.status = f"{num_rel_failed} rel thermo checks failed" if verbose == True: - for i in failed_rel_output: - print(f"- {i}") + for out in failed_rel_output: + print(f" - {out}") if num_abs_failed == 0 and num_rel_failed == 0: - msg = f" all {num_checks} thermo checks passed." + msg = f" all {num_checks} thermo checks passed." print(msg) logger.info(msg) result.status = "thermo checks passed" @@ -1298,7 +1308,8 @@ if __name__ == "__main__": # iterate through the input scripts results = [] - stat = iterate(lmp_binary, directory, input_list, config, results, progress_file_abs, failure_file_abs, last_progress) + stat = iterate(lmp_binary, directory, input_list, config, + results, progress_file_abs, failure_file_abs, verbose, last_progress) completed_tests += stat['num_completed'] skipped_tests += stat['num_skipped'] From 3357889d57da53651819baf4190c43d62fa7195e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 5 Sep 2024 17:21:42 -0400 Subject: [PATCH 128/314] install MPI --- .github/workflows/full-regression.yml | 3 ++- .github/workflows/quick-regression.yml | 3 ++- 2 files changed, 4 insertions(+), 2 deletions(-) diff --git a/.github/workflows/full-regression.yml b/.github/workflows/full-regression.yml index d13e8eb385..106bda9d2e 100644 --- a/.github/workflows/full-regression.yml +++ b/.github/workflows/full-regression.yml @@ -31,7 +31,8 @@ jobs: - name: Install extra packages run: | sudo apt-get install -y ccache ninja-build libeigen3-dev \ - libgsl-dev libcurl4-openssl-dev python3-dev + libgsl-dev libcurl4-openssl-dev python3-dev \ + mpi-default-bin mpi-default-dev - name: Create Build Environment run: mkdir build diff --git a/.github/workflows/quick-regression.yml b/.github/workflows/quick-regression.yml index 618a3f87ae..0d432044b0 100644 --- a/.github/workflows/quick-regression.yml +++ b/.github/workflows/quick-regression.yml @@ -31,7 +31,8 @@ jobs: - name: Install extra packages run: | sudo apt-get install -y ccache ninja-build libeigen3-dev \ - libgsl-dev libcurl4-openssl-dev python3-dev + libgsl-dev libcurl4-openssl-dev python3-dev \ + mpi-default-bin mpi-default-dev - name: Create Build Environment run: mkdir build From bafe7c91fa723665d2a3c0b07d4c32a56b1a8c51 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Fri, 6 Sep 2024 08:29:55 -0500 Subject: [PATCH 129/314] switch to using config.yaml with 4 procs for testing --- .github/workflows/full-regression.yml | 2 +- .github/workflows/quick-regression.yml | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/full-regression.yml b/.github/workflows/full-regression.yml index 106bda9d2e..c565ab8d88 100644 --- a/.github/workflows/full-regression.yml +++ b/.github/workflows/full-regression.yml @@ -77,7 +77,7 @@ jobs: source linuxenv/bin/activate python3 tools/regression-tests/run_tests.py \ --lmp-bin=build/lmp \ - --config-file=tools/regression-tests/config_serial.yaml \ + --config-file=tools/regression-tests/config.yaml \ --examples-top-level=examples --analyze --num-workers=4 python3 tools/regression-tests/run_tests.py \ diff --git a/.github/workflows/quick-regression.yml b/.github/workflows/quick-regression.yml index 0d432044b0..d20bf8b364 100644 --- a/.github/workflows/quick-regression.yml +++ b/.github/workflows/quick-regression.yml @@ -77,7 +77,7 @@ jobs: source linuxenv/bin/activate python3 tools/regression-tests/run_tests.py \ --lmp-bin=build/lmp \ - --config-file=tools/regression-tests/config_serial.yaml \ + --config-file=tools/regression-tests/config.yaml \ --examples-top-level=examples --quick --quick-branch=origin/develop --quick-max=100 --num-workers=4 if [ -f input-list-${{ matrix.idx }}.txt ] From e1d6bb91a843d5cb1b601ca9e95054853541a0e3 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Fri, 6 Sep 2024 09:06:45 -0500 Subject: [PATCH 130/314] get reference walltime from running bench/in.lj, guess the default config file if not specified from the command line args --- tools/regression-tests/run_tests.py | 77 ++++++++++++++++++++++++++++- 1 file changed, 75 insertions(+), 2 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index eb2cf02816..51a0a60f7c 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -851,6 +851,69 @@ def execute(lmp_binary, config, input_file_name, generate_ref_yaml=False): return cmd_str, "", "", -1 +''' + get the reference walltime by running the lmp_binary with config with an input script in the bench/ folder + in.lj is suitable as it doesn't need any potential file, nor any extra packages +''' +def get_reference_walltime(lmp_binary, config): + cmd_str = "" + # check if mpiexec/mpirun is used + if config['mpiexec']: + cmd_str += config['mpiexec'] + " " + config['mpiexec_numproc_flag'] + " " + config['nprocs'] + " " + + # guess the build folder path + lmp_build_folder = lmp_binary.rsplit('/', 1)[0] + + # guess the bench folder + lmp_bench_folder = lmp_build_folder + "/../bench/" + + # run with replicate for a copple of seconds long run + cmd_str += lmp_binary + " -in " + lmp_bench_folder + "in.lj -v x 2 -v y 2 -v z 1 " + config['args'] + + logger.info(f" Executing for reference walltime: {cmd_str}") + + # walltime = -1 indicates some timeout (issues) + walltime = -1 + + # set a timeout for this reference run + timeout = 60 + output = "" + try: + p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True, timeout=timeout) + output = p.stdout + + except subprocess.TimeoutExpired: + msg = f" Timeout for: {cmd_str} ({timeout}s expired)" + logger.info(msg) + print(msg) + + for line in output.split('\n'): + if "Total wall time" in line: + walltime_str = line.split('time:')[1] + hms = walltime_str.split(':') + hours = float(hms[0]) + minutes = float(hms[1]) + seconds = float(hms[2]) + walltime = hours * 3600.0 + minutes * 60.0 + seconds + + logger.info(f" Reference walltime = {walltime}") + + return walltime + +''' + infer the tools/regression-tests folder from the absolute path to lmp_binary + return the default config file path tools/regression-tests/config.yaml +''' +def get_default_config(lmp_binary): + # guess the build folder path + lmp_build_folder = lmp_binary.rsplit('/', 1)[0] + + # guess the tools/regression-tests folder + regression_tests_folder = lmp_build_folder + "/../tools/regression-tests/" + + defaultConfigFile = regression_tests_folder + "config.yaml" + return defaultConfigFile + ''' split a list into a list of N sublists @@ -978,7 +1041,7 @@ if __name__ == "__main__": # parse the arguments parser = ArgumentParser() parser.add_argument("--lmp-bin", dest="lmp_binary", default="", help="LAMMPS binary") - parser.add_argument("--config-file", dest="config_file", default=configFileName, help="Configuration YAML file") + parser.add_argument("--config-file", dest="config_file", default="", help="Configuration YAML file") parser.add_argument("--examples-top-level", dest="example_toplevel", default="", help="Examples top-level") parser.add_argument("--example-folders", dest="example_folders", default="", help="Example subfolders") parser.add_argument("--list-input", dest="list_input", default="", help="File that lists the input scripts") @@ -1009,7 +1072,11 @@ if __name__ == "__main__": args = parser.parse_args() lmp_binary = os.path.abspath(args.lmp_binary) - configFileName = args.config_file + if len(args.config_file) > 0: + configFileName = args.config_file + else: + configFileName = get_default_config(lmp_binary) + output_file = args.output if int(args.num_workers) > 0: num_workers = int(args.num_workers) @@ -1044,6 +1111,9 @@ if __name__ == "__main__": if example_toplevel != "": print("\nTop-level example folder:") print(f" {example_toplevel}") + if list_input != "": + print("\nInput scripts to test as listed in the file:") + print(f" {list_input}") # Using in place input scripts inplace_input = True @@ -1251,6 +1321,9 @@ if __name__ == "__main__": except Exception: print(f" Cannot open progress file {progress_file_abs} to resume, rerun all the tests") + # get a reference walltime + walltime_ref = get_reference_walltime(lmp_binary, config) + # record all the failure cases (overwrite if the file exists) failure_file_abs = pwd + "/" + failure_file failure = open(failure_file_abs, "w") From de8dc828017e3fc00e984f42e1081a6ae99e1076 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Fri, 6 Sep 2024 09:19:00 -0500 Subject: [PATCH 131/314] report walltime normalized by the reference walltime for completed runs in the progress.yaml file --- tools/regression-tests/run_tests.py | 30 +++++++++++++++-------------- 1 file changed, 16 insertions(+), 14 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 51a0a60f7c..767828795f 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -133,8 +133,7 @@ class TestResult: input_folder : the absolute path to the input files input_list : list of the input scripts under the input_folder config : the dict that contains the test configuration - - output_buf: placeholder for storing the output of a given worker + walltime_ref : reference walltime return results : a list of TestResult objects @@ -142,8 +141,9 @@ class TestResult: progress_file: yaml file that stores the tested input script and status failure_file : file that reports the failed runs (a subset of progress_file) last_progress: the dictionary that shows the status of the last tests + output_buf: placeholder for storing the output of a given worker ''' -def iterate(lmp_binary, input_folder, input_list, config, results, progress_file, failure_file, verbose=False, last_progress=None, output_buf=None): +def iterate(lmp_binary, input_folder, input_list, config, results, progress_file, failure_file, walltime_ref=1, verbose=False, last_progress=None, output_buf=None): num_tests = len(input_list) num_completed = 0 @@ -420,6 +420,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file continue # NOTE: Total wall time could be 00:00:00 whereas Loop time is non-zero seconds + walltime_norm = 1.0 for line in output.split('\n'): if "Total wall time" in line: walltime_str = line.split('time:')[1] @@ -428,6 +429,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file minutes = float(hms[1]) seconds = float(hms[2]) walltime = hours * 3600.0 + minutes * 60.0 + seconds + walltime_norm = float(walltime) / float(walltime_ref) break # if there is no Step or no Loop printed out @@ -439,7 +441,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file logger.info(f"\n Output:\n{output}") logger.info(f"\n Error:\n{error}") - msg = f"{input}: {{ folder: {input_folder}, status: \"completed, but no Step nor Loop in the output.\", walltime: {walltime} }}\n" + msg = f"{input}: {{ folder: {input_folder}, status: \"completed, but no Step nor Loop in the output.\", walltime: {walltime}, walltime_norm: {walltime_norm} }}\n" progress.write(msg) progress.close() failure.write(msg) @@ -467,7 +469,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file result.status = msg + ", error parsing log.lammps into YAML" results.append(result) - progress.write(f"{input}: {{ folder: {input_folder}, status: \"{result.status}\", walltime: {walltime} }}\n") + progress.write(f"{input}: {{ folder: {input_folder}, status: \"{result.status}\", walltime: {walltime}, walltime_norm: {walltime_norm} }}\n") progress.close() if verbose == True: @@ -489,7 +491,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file logger.info(f" failed, error parsing the reference log file {thermo_ref_file}.") result.status = "skipped numerical checks due to parsing the reference log file" results.append(result) - progress.write(f"{input}: {{ folder: {input_folder}, status: \"completed, numerical checks skipped, unsupported log file format\", walltime: {walltime} }}\n") + progress.write(f"{input}: {{ folder: {input_folder}, status: \"completed, numerical checks skipped, unsupported log file format\", walltime: {walltime}, walltime_norm: {walltime_norm} }}\n") progress.close() num_error = num_error + 1 test_id = test_id + 1 @@ -505,12 +507,12 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file thermo_ref = extract_thermo(thermo_ref_file) num_runs_ref = len(thermo_ref) else: - # mostly will come to here if the reference log file does not exist + # most likely to reach here if the reference log file does not exist logger.info(f" {thermo_ref_file} also does not exist in the working directory.") result.status = "skipped due to missing the reference log file" results.append(result) - msg = f"{input}: {{ folder: {input_folder}, status: \"completed, numerical checks skipped due to missing the reference log file\", walltime: {walltime} }}\n" + msg = f"{input}: {{ folder: {input_folder}, status: \"completed, numerical checks skipped due to missing the reference log file\", walltime: {walltime}, walltime_norm: {walltime_norm} }}\n" progress.write(msg) progress.close() failure.write(msg) @@ -527,7 +529,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file " Check README in the folder, possibly due to using mpirun with partitions or parsing the wrong reference log file.") result.status = "failed, incomplete runs" results.append(result) - progress.write(f"{input}: {{ folder: {input_folder}, status: \"{result.status}\", walltime: {walltime} }}\n") + progress.write(f"{input}: {{ folder: {input_folder}, status: \"{result.status}\", walltime: {walltime}, walltime_norm: {walltime_norm} }}\n") progress.close() num_error = num_error + 1 test_id = test_id + 1 @@ -543,7 +545,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file logger.info(f" Check both log files for more details.") result.status = "failed, mismatched columns in the log files" results.append(result) - progress.write(f"{input}: {{ folder: {input_folder}, status: \"{result.status}\", walltime: {walltime} }}\n") + progress.write(f"{input}: {{ folder: {input_folder}, status: \"{result.status}\", walltime: {walltime}, walltime_norm: {walltime_norm} }}\n") progress.close() num_error = num_error + 1 test_id = test_id + 1 @@ -673,12 +675,12 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file msg += ", memory leaks detected" num_memleak = num_memleak + 1 - progress.write(f"{input}: {{ folder: {input_folder}, status: \"{msg}\", walltime: {walltime} }}\n") + progress.write(f"{input}: {{ folder: {input_folder}, status: \"{msg}\", walltime: {walltime}, walltime_norm: {walltime_norm} }}\n") progress.close() # write to failure if there is any numerical failed check if num_abs_failed > 0 or num_rel_failed > 0: - failure.write(f"{input}: {{ folder: {input_folder}, status: \"{msg}\", walltime: {walltime} }}\n") + failure.write(f"{input}: {{ folder: {input_folder}, status: \"{msg}\", walltime: {walltime}, walltime_norm: {walltime_norm} }}\n") # count the number of completed runs num_completed = num_completed + 1 @@ -896,7 +898,7 @@ def get_reference_walltime(lmp_binary, config): seconds = float(hms[2]) walltime = hours * 3600.0 + minutes * 60.0 + seconds - logger.info(f" Reference walltime = {walltime}") + logger.info(f" Reference walltime, sec = {walltime}") return walltime @@ -1382,7 +1384,7 @@ if __name__ == "__main__": # iterate through the input scripts results = [] stat = iterate(lmp_binary, directory, input_list, config, - results, progress_file_abs, failure_file_abs, verbose, last_progress) + results, progress_file_abs, failure_file_abs, walltime_ref, verbose, last_progress) completed_tests += stat['num_completed'] skipped_tests += stat['num_skipped'] From b2cc2582e11f70cef2c87e38c86bc60400b14d90 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Fri, 6 Sep 2024 09:33:23 -0500 Subject: [PATCH 132/314] switch to config.yaml in actual runs in quick and full tests --- .github/workflows/full-regression.yml | 2 +- .github/workflows/quick-regression.yml | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/full-regression.yml b/.github/workflows/full-regression.yml index c565ab8d88..6060f2cef5 100644 --- a/.github/workflows/full-regression.yml +++ b/.github/workflows/full-regression.yml @@ -82,7 +82,7 @@ jobs: python3 tools/regression-tests/run_tests.py \ --lmp-bin=build/lmp \ - --config-file=tools/regression-tests/config_serial.yaml \ + --config-file=tools/regression-tests/config.yaml \ --list-input=input-list-${{ matrix.idx }}.txt \ --output-file=output-${{ matrix.idx }}.xml \ --progress-file=progress-${{ matrix.idx }}.yaml \ diff --git a/.github/workflows/quick-regression.yml b/.github/workflows/quick-regression.yml index d20bf8b364..fe7640004f 100644 --- a/.github/workflows/quick-regression.yml +++ b/.github/workflows/quick-regression.yml @@ -84,7 +84,7 @@ jobs: then \ python3 tools/regression-tests/run_tests.py \ --lmp-bin=build/lmp \ - --config-file=tools/regression-tests/config_serial.yaml \ + --config-file=tools/regression-tests/config.yaml \ --list-input=input-list-${{ matrix.idx }}.txt \ --output-file=output-${{ matrix.idx }}.xml \ --progress-file=progress-${{ matrix.idx }}.yaml \ From 932f10e3b6f6c65034a1af974216fb1bbb187840 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Fri, 6 Sep 2024 12:46:42 -0500 Subject: [PATCH 133/314] update README for syntax and added arguments in run_tests.py --- tools/regression-tests/README | 118 ++++++++++++++++++---------- tools/regression-tests/run_tests.py | 30 +++---- 2 files changed, 92 insertions(+), 56 deletions(-) diff --git a/tools/regression-tests/README b/tools/regression-tests/README index eec11c19ff..1342e50310 100644 --- a/tools/regression-tests/README +++ b/tools/regression-tests/README @@ -1,5 +1,5 @@ The script `run_tests.py` in this folder is used to perform regression tests -using in-place example scripts. +using in-place example scripts and provided log files as reference. What this single script does is to launch the selected LAMMPS binary using a testing configuration defined in a `.yaml` file (e.g., `config.yaml`) @@ -19,25 +19,43 @@ within the specified tolerances in the test configuration `config.yaml` file. With the current features, users can: + specify which LAMMPS binary version to test (e.g., the version from a commit, or those from `lammps-testing`) - + specify the examples subfolders (thus the reference log files) seperately (e.g. from other LAMMPS versions or commits) - + specify tolerances for individual quantities for any input script to override the global values - + launch tests with `mpirun` with all supported command line features (multiple procs, multiple paritions, and suffices) - + skip certain input files if not interested, or no reference log file exists - + simplify the main LAMMPS builds, as long as a LAMMPS binary is available + + specify the examples subfolders (thus the reference log files) seperately (e.g. from other LAMMPS versions or commits), or + + specify a file that lists of the examples input scripts to test + + specify tolerances for individual quantities for any input script to override the global values in the config file + + launch tests with `mpirun` with all supported command line features (multiple procs, multiple paritions, and suffixes) + + skip certain input files (whose names match specified patterns) if not interested, or packaged not installed, or no reference log file exists + + set a timeout for every input script run if they may take too long + + skip numerical checks if the goal is just to check if the runs do not fail + +Some benefits include: + + + separating regression testing from building LAMMPS + + performing quick and full regression tests + + keeping track of the testing progress to resume the testing from the last checkpoint (skipping completed runs) + + distributing the input list across multiple processes by + splitting the list of input scripts into separate runs (there are ~800 input scripts under the top-level examples) + +Input arguments: + + + the path to a LAMMPS binary (can be relative to the working directory) + + a test configuration file (see tools/regression-tests/config.yaml for an example) + + a text file that lists of folders where the input scripts reside and how many of them line by line, or + a text file that list of input scripts, or + the path to the top-level examples + +Output: + + + failure.yaml : a dictionary of the failed runs and reasons + + progress.yaml: full testing results of the tested input scripts with the status (completed, failed or skipped) + with error messages (for failed runs), and walltime (in seconds) + + output.xml : testing results in the JUnit XML format + + run.log : screen output and error of individual runs Limitations: - - input scripts use thermo style multi (e.g., examples/peptide) do not work with the expected thermo output format - - input scripts that require partition runs (e.g. examples/neb) need a separate config file, e.g. "args: --partition 2x1" - - testing accelerator packages (GPU, INTEL, KOKKOS, OPENMP) need separate config files, "args: -sf omp -pk omp 4" - -TODO: - - + keep track of the testing progress to resume the testing from the last checkpoint - + distribute the input list across multiple processes via multiprocessing, or - split the list of input scripts into separate runs (there are 800+ input script under the top-level examples) - + be able to be invoked from run_tests in the lammps-testing infrastruture - + + input scripts use thermo style multi (e.g., examples/peptide) do not work with the expected thermo output format + + input scripts that require partition runs (e.g. examples/neb) need a separate config file, e.g., args: "--partition 3x1" + + testing with accelerator packages (GPU, INTEL, KOKKOS, OPENMP) need separate config files, e.g., args: "-sf omp -pk omp 4" The following Python packages need to be installed into an activated environment: @@ -45,40 +63,44 @@ The following Python packages need to be installed into an activated environment source testing-env/bin/activate pip install numpy pyyaml junit_xml +For all the supported arguments, run: -Example uses: + python3 tools/regression-tests/run_tests.py -h + +Example uses (aka, tests for this script): 1) Simple use (using the provided tools/regression-tests/config.yaml and the examples/ folder at the top level) - python3 run_tests.py --lmp-bin=/path/to/lmp_binary + python3 run_tests.py --lmp-bin=build/lmp --config-file=tools/regression-tests/config.yaml 2) Use a custom testing configuration python3 run_tests.py --lmp-bin=/path/to/lmp_binary --config-file=/path/to/config/file/config.yaml 3) Specify a list of example folders python3 run_tests.py --lmp-bin=/path/to/lmp_binary --config-file=/path/to/config/file/config.yaml \ - --example-folders="/path/to/examples/folder1;/path/to/examples/folder2" + --example-folders="/path/to/examples/melt;/path/to/examples/rigid" - The example folders can also be loaded from a text file list_subfolders1.txt: + The example subfolders can also be loaded from a text file list_subfolders1.txt: python3 run_tests.py --lmp-bin=/path/to/lmp_binary --config-file=/path/to/config/file/config.yaml \ - --list-input=list_subfolders1.txt --output-file=output1.txt --progress-file=progress1.yaml \ + --list-subfolders=list_subfolders1.txt --output-file=output1.txt --progress-file=progress1.yaml \ --log-file=run1.log - 4) Test a LAMMPS binary with the whole top-level /examples folder in a LAMMPS source tree - python3 run_tests.py --lmp-bin=/path/to/lmp_binary --examples-top-level=/path/to/lammps/examples + 4) Specify a list of example input scripts (e.g. obtained from running tools/regression-tests/get-quick-list.py) + python3 run_tests.py --lmp-bin=/path/to/lmp_binary --config-file=/path/to/config/file/config.yaml \ + --list-input=input_list.txt - 5) Analyze (dry run) the LAMMPS binary and whole top-level /examples folder in a LAMMPS source tree + 5) Test a LAMMPS binary with the whole top-level /examples folder in a LAMMPS source tree + python3 run_tests.py --lmp-bin=/path/to/lmp_binary --examples-top-level=/path/to/lammps/examples + --config-file=tools/regression-tests/config.yaml + + 6) Analyze the LAMMPS binary and whole top-level /examples folder in a LAMMPS source tree and generate separate input lists for 8 workers: python3 run_tests.py --lmp-bin=/path/to/lmp_binary --examples-top-level=/path/to/lammps/examples \ --analyze --num-workers=8 - This is used for splitting the subfolders into separate input lists and launching different instances - of run_tests.py simultaneously. - - 6) Prepare (dry run) for a quick regression test run that only runs inputs with commands and styles that - have changes in the current branch versus the selected upstream branch. Curb at 40 runs and split and - write out separate lists for 4 workers: - python3 run_tests.py --lmp-bin=/path/to/lmp_binary --examples-top-level=/path/to/lammps/examples \ - --quick --quick-branch=origin/develop --quick-max= 40 --num-workers=4 + The output of this run is 8 files folder-list-[0-7].txt that lists the subfolders + and 8 files input-list-[0-7].txt that lists the input scripts under the top-level example folders. + With these lists, one can launch multiple instances of run_tests.py simultaneously + each with a list of example subfolders (Case 3), or with a list of input scripts (Case 4). An example of the test configuration `config.yaml` is given as below. @@ -113,17 +135,31 @@ An example of the test configuration `config.yaml` is given as below. abs: 1e-2 rel: 1e-4 skip: - [ in.rigid.poems3, - in.rigid.poems4, - in.rigid.poems5, + [ in.displ, + in.displ2, + in.*_imd*, ] nugget: 1.0 epsilon: 1e-16 + timeout: 180 -An example of the list of input scripts in a text file `list_subfolders1.txt` +An example of the list of example subfolders in a text file `list_subfolders1.txt` + + /home/codes/lammps/examples/melt 1 + /home/codes/lammps/examples/body 5 + /home/codes/lammps/examples/PACKAGES/dielectric 2 + /home/codes/lammps/examples/PACKAGES/tally 3 + +where the numbers are the number of input scripts (in.*) in the folders. + + +An example of the list of input scripts in a text file `input_list.txt` + + /home/codes/lammps/examples/melt/in.melt + /home/codes/lammps/examples/body/in.body + /home/codes/lammps/examples/body/in.cubes + /home/codes/lammps/examples/PACKAGES/dielectric/in.confined + /home/codes/lammps/examples/PACKAGES/tally/in.pe + /home/codes/lammps/examples/PACKAGES/tally/in.force -/home/codes/lammps/examples/melt -/home/codes/lammps/examples/body -/home/codes/lammps/examples/PACKAGES/dielectric -/home/codes/lammps/examples/PACKAGES/tally diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 767828795f..1bb40b17df 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -11,16 +11,19 @@ With the current features, users can: + specify the examples subfolders (thus the reference log files) seperately (e.g. from other LAMMPS versions or commits) + specify the list of examples input scripts to test + specify tolerances for individual quantities for any input script to override the global values - + launch tests with `mpirun` with all supported command line features (multiple procs, multiple paritions, and suffices) + + launch tests with `mpirun` with all supported command line features (multiple procs, multiple paritions, and suffixes) + skip certain input files (whose names match specified patterns) if not interested, or packaged not installed, or no reference log file exists + set a timeout for every input script run if they may take too long + skip numerical checks if the goal is just to check if the runs do not fail - + simplify the main LAMMPS builds, as long as a LAMMPS binary is available - + keep track of the testing progress to resume the testing from the last checkpoint (skipping completed runs) - + distribute the input list across multiple processes via multiprocessing, or - split the list of input scripts into separate runs (there are 800+ input script under the top-level examples) +Some benefits include: + + separating regression testing from building LAMMPS + + performing quick and full regression tests + + keeping track of the testing progress to resume the testing from the last checkpoint (skipping completed runs) + + distributing the input list across multiple processes by + splitting the list of input scripts into separate runs (there are ~800 input scripts under the top-level examples) + Input arguments: + the path to a LAMMPS binary (can be relative to the working directory) + a test configuration file (see tools/regression-tests/config.yaml for an example) @@ -40,9 +43,6 @@ Limitations: - input scripts that require partition runs (e.g. examples/neb) need a separate config file, e.g. args: "--partition 3x1" - testing accelerator packages (GPU, INTEL, KOKKOS, OPENMP) need separate config files, "args: -sf omp -pk omp 4" -TODO: - + be able to be invoked from run_tests in the lammps-testing infrastruture - The following Python packages need to be installed into an activated environment: python3 -m venv testing-env @@ -1049,12 +1049,6 @@ if __name__ == "__main__": parser.add_argument("--list-input", dest="list_input", default="", help="File that lists the input scripts") parser.add_argument("--list-subfolders", dest="list_subfolders", default="", help="File that lists the subfolders") parser.add_argument("--num-workers", dest="num_workers", default=1, help="Number of workers") - parser.add_argument("--gen-ref",dest="genref", action='store_true', default=False, - help="Generating reference data") - parser.add_argument("--verbose",dest="verbose", action='store_true', default=False, - help="Verbose output") - parser.add_argument("--resume",dest="resume", action='store_true', default=False, - help="Resume the test run") parser.add_argument("--output-file",dest="output", default=output_file, help="Output file") parser.add_argument("--log-file",dest="logfile", default=log_file, help="Log file") parser.add_argument("--progress-file",dest="progress_file", default=progress_file, help="Progress file") @@ -1069,7 +1063,13 @@ if __name__ == "__main__": parser.add_argument("--quick-max", dest="quick_max", default=50, help="Maximum number of inputs to randomly select") parser.add_argument("--skip-numerical-check",dest="skip_numerical_check", action='store_true', default=False, - help="Generating reference data") + help="Skip numerical checks") + parser.add_argument("--gen-ref",dest="genref", action='store_true', default=False, + help="Generating reference log files") + parser.add_argument("--verbose",dest="verbose", action='store_true', default=False, + help="Verbose screen output") + parser.add_argument("--resume",dest="resume", action='store_true', default=False, + help="Resume the test run from the list of inputs given the progress in progress.yaml") args = parser.parse_args() From bca271a2867d0cda2d8b46ac7d7c46b2a1ad5db5 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Fri, 6 Sep 2024 17:34:35 -0500 Subject: [PATCH 134/314] mention regression tester in Build_development --- doc/src/Build_development.rst | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/doc/src/Build_development.rst b/doc/src/Build_development.rst index f315569b24..55a1b97ea5 100644 --- a/doc/src/Build_development.rst +++ b/doc/src/Build_development.rst @@ -145,6 +145,10 @@ of the LAMMPS project on GitHub. A few tests are also run as GitHub Actions and their configuration files are in the ``.github/workflows/`` folder of the LAMMPS git tree. +Regression tests can also be performed locally with the :doc:`regression tester tool `. +The tool checks if a given LAMMPS binary run with selected input examples +produces consistent thermo output with the provided log files. + The unit testing facility is integrated into the CMake build process of the LAMMPS source code distribution itself. It can be enabled by setting ``-D ENABLE_TESTING=on`` during the CMake configuration step. From 93b4e918014c4a97230051b4b5f4dbce9527cbe2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 6 Sep 2024 20:51:56 -0400 Subject: [PATCH 135/314] update docs and add ref --- doc/src/Build_development.rst | 29 ++++++++++++++++++++--------- 1 file changed, 20 insertions(+), 9 deletions(-) diff --git a/doc/src/Build_development.rst b/doc/src/Build_development.rst index 55a1b97ea5..3adec76abb 100644 --- a/doc/src/Build_development.rst +++ b/doc/src/Build_development.rst @@ -138,16 +138,27 @@ during development: The status of this automated testing can be viewed on `https://ci.lammps.org `_. -The scripts and inputs for integration, run, and regression testing -are maintained in a -`separate repository `_ -of the LAMMPS project on GitHub. A few tests are also run as GitHub -Actions and their configuration files are in the ``.github/workflows/`` -folder of the LAMMPS git tree. +The scripts and inputs for integration, run, and legacy regression +testing are maintained in a `separate repository +`_ of the LAMMPS project on +GitHub. A few tests are also run as GitHub Actions and their +configuration files are in the ``.github/workflows/`` folder of the +LAMMPS git tree. -Regression tests can also be performed locally with the :doc:`regression tester tool `. -The tool checks if a given LAMMPS binary run with selected input examples -produces consistent thermo output with the provided log files. +Regression tests can also be performed locally with the :ref:`regression +tester tool `. The tool checks if a given LAMMPS binary run +with selected input examples produces thermo output that is consistent +with the provided log files. The script can be run in one pass over all +available input files, but it can also first create multiple lists of +inputs or folders that can then be run with multiple workers +concurrently to speed things up. Another mode allows to do a quick +check of inputs that contain commands that have changes in the current +checkout branch relative to a git branch. This works similar to the two +pass mode, but will select only shorter runs and no more than 100 inputs +that are chosen randomly. This ensures that this test runs +significantly faster compared to the full test run. These test runs can +also be performed with instrumented LAMMPS binaries (see previous +section). The unit testing facility is integrated into the CMake build process of the LAMMPS source code distribution itself. It can be enabled by From 6214182fd0ddd5b5a406995fa85be00376fd304b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 6 Sep 2024 21:06:01 -0400 Subject: [PATCH 136/314] remove unused imports, reformat --- python/lammps/numpy_wrapper.py | 10 ++++------ 1 file changed, 4 insertions(+), 6 deletions(-) diff --git a/python/lammps/numpy_wrapper.py b/python/lammps/numpy_wrapper.py index 6e8c7ebcd2..5b90cf03de 100644 --- a/python/lammps/numpy_wrapper.py +++ b/python/lammps/numpy_wrapper.py @@ -18,12 +18,10 @@ from ctypes import POINTER, c_void_p, c_char_p, c_double, c_int, c_int32, c_int64, cast -from .constants import LAMMPS_AUTODETECT, LAMMPS_INT, LAMMPS_INT_2D, \ - LAMMPS_DOUBLE, LAMMPS_DOUBLE_2D, LAMMPS_INT64, LAMMPS_INT64_2D, \ - LMP_STYLE_GLOBAL, LMP_STYLE_ATOM, LMP_STYLE_LOCAL, \ - LMP_TYPE_SCALAR, LMP_TYPE_VECTOR, LMP_TYPE_ARRAY, \ - LMP_SIZE_VECTOR, LMP_SIZE_ROWS, LMP_SIZE_COLS, \ - LMP_VAR_EQUAL, LMP_VAR_ATOM, LMP_VAR_VECTOR, LMP_VAR_STRING +from .constants import LAMMPS_AUTODETECT, LAMMPS_INT, LAMMPS_INT_2D, LAMMPS_DOUBLE, \ + LAMMPS_DOUBLE_2D, LAMMPS_INT64, LAMMPS_INT64_2D, LMP_STYLE_GLOBAL, LMP_STYLE_ATOM, \ + LMP_STYLE_LOCAL, LMP_TYPE_VECTOR, LMP_TYPE_ARRAY, LMP_SIZE_VECTOR, LMP_SIZE_ROWS, \ + LMP_SIZE_COLS, LMP_VAR_EQUAL, LMP_VAR_ATOM from .data import NeighList From afc9f72887a693e24291375f15270910fdbc4003 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 6 Sep 2024 21:18:31 -0400 Subject: [PATCH 137/314] whitespace --- tools/regression-tests/run_tests.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 1bb40b17df..068f960752 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -23,7 +23,7 @@ Some benefits include: + keeping track of the testing progress to resume the testing from the last checkpoint (skipping completed runs) + distributing the input list across multiple processes by splitting the list of input scripts into separate runs (there are ~800 input scripts under the top-level examples) - + Input arguments: + the path to a LAMMPS binary (can be relative to the working directory) + a test configuration file (see tools/regression-tests/config.yaml for an example) @@ -174,7 +174,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file progress = open(progress_file, "w") # walltime = -2: skipped tests - # -1: failed tests + # -1: failed tests # >= 0: walltime in seconds (e.g. in.melt walltime = 0.2 seconds) walltime = -2 @@ -348,7 +348,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file results.append(result) print(f"{result.status}") - + msg = f"{input}: {{ folder: {input_folder}, status: \"{result.status}\", walltime: {walltime} }}\n" progress.write(msg) progress.close() @@ -381,7 +381,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file # if skip numerical checks, then skip the rest if skip_numerical_check == True: - msg = "completed, skipping numerical checks" + msg = "completed, skipping numerical checks" if use_valgrind == True: if "All heap blocks were freed" in error: msg += ", no memory leak" From 6e0c44a25ce0052ae0d1c7a76f293dee5062efab Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 6 Sep 2024 21:18:58 -0400 Subject: [PATCH 138/314] temporarily run the full test with the pull request --- .github/workflows/full-regression.yml | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/.github/workflows/full-regression.yml b/.github/workflows/full-regression.yml index 6060f2cef5..161c480793 100644 --- a/.github/workflows/full-regression.yml +++ b/.github/workflows/full-regression.yml @@ -3,8 +3,10 @@ name: "Full Regression Test" on: push: - branches: - - develop +# branches: +# - develop + pull_request: + - develop workflow_dispatch: From 6cd710444de56ce9cbe85647ad143091f0688572 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 6 Sep 2024 21:34:10 -0400 Subject: [PATCH 139/314] add dedicated config for quick regression test. allow oversubscription. --- .github/workflows/quick-regression.yml | 2 +- tools/regression-tests/config_quick.yaml | 44 +++++++++++++++++++++++ tools/regression-tests/config_serial.yaml | 1 - 3 files changed, 45 insertions(+), 2 deletions(-) create mode 100644 tools/regression-tests/config_quick.yaml diff --git a/.github/workflows/quick-regression.yml b/.github/workflows/quick-regression.yml index fe7640004f..e79a8e9737 100644 --- a/.github/workflows/quick-regression.yml +++ b/.github/workflows/quick-regression.yml @@ -77,7 +77,7 @@ jobs: source linuxenv/bin/activate python3 tools/regression-tests/run_tests.py \ --lmp-bin=build/lmp \ - --config-file=tools/regression-tests/config.yaml \ + --config-file=tools/regression-tests/config_quick.yaml \ --examples-top-level=examples --quick --quick-branch=origin/develop --quick-max=100 --num-workers=4 if [ -f input-list-${{ matrix.idx }}.txt ] diff --git a/tools/regression-tests/config_quick.yaml b/tools/regression-tests/config_quick.yaml new file mode 100644 index 0000000000..8f2ba9aaa6 --- /dev/null +++ b/tools/regression-tests/config_quick.yaml @@ -0,0 +1,44 @@ +--- + lmp_binary: "" + nprocs: "4" + args: "-cite none" + mpiexec: "mpirun" + mpiexec_numproc_flag: "--host localhost:4 -np" + tolerance: + PotEng: + abs: 1e-4 + rel: 1e-7 + TotEng: + abs: 1e-4 + rel: 1e-7 + Press: + abs: 1e-4 + rel: 1e-7 + Temp: + abs: 1e-4 + rel: 1e-7 + E_vdwl: + abs: 1e-3 + rel: 1e-7 + overrides: + in.rigid.tnr: + Temp: + abs: 1e-3 + rel: 1e-5 + Press: + abs: 1e-2 + rel: 1e-4 + skip: + [ + in.displ, + in.displ2, + in.dos, + in.*_imd*, + in.bucky-plus-cnt*, + ] + + timeout: 30 + nugget: 1.0 + epsilon: 1e-16 + + diff --git a/tools/regression-tests/config_serial.yaml b/tools/regression-tests/config_serial.yaml index fb79c301f1..1fe3f48353 100644 --- a/tools/regression-tests/config_serial.yaml +++ b/tools/regression-tests/config_serial.yaml @@ -36,7 +36,6 @@ in.bucky-plus-cnt*, ] - timeout: 30 nugget: 1.0 epsilon: 1e-16 From b6e78c1f205ad1cebafe4d99f8f20f5e804f18c7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 6 Sep 2024 21:46:18 -0400 Subject: [PATCH 140/314] another attempt to avoid oversubscription error --- .github/workflows/quick-regression.yml | 2 +- tools/regression-tests/config.yaml | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/quick-regression.yml b/.github/workflows/quick-regression.yml index e79a8e9737..3cea960987 100644 --- a/.github/workflows/quick-regression.yml +++ b/.github/workflows/quick-regression.yml @@ -84,7 +84,7 @@ jobs: then \ python3 tools/regression-tests/run_tests.py \ --lmp-bin=build/lmp \ - --config-file=tools/regression-tests/config.yaml \ + --config-file=tools/regression-tests/config_quick.yaml \ --list-input=input-list-${{ matrix.idx }}.txt \ --output-file=output-${{ matrix.idx }}.xml \ --progress-file=progress-${{ matrix.idx }}.yaml \ diff --git a/tools/regression-tests/config.yaml b/tools/regression-tests/config.yaml index 372d0db10b..6b793d0ce8 100644 --- a/tools/regression-tests/config.yaml +++ b/tools/regression-tests/config.yaml @@ -3,7 +3,7 @@ nprocs: "4" args: "-cite none" mpiexec: "mpirun" - mpiexec_numproc_flag: "-np" + mpiexec_numproc_flag: "--host localhost:4 -np" tolerance: PotEng: abs: 1e-4 From c853b8d81ae96f10f4dddb74722cff4622adca47 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 6 Sep 2024 23:14:09 -0400 Subject: [PATCH 141/314] switch quick run back to serial --- tools/regression-tests/config_quick.yaml | 6 +++--- tools/regression-tests/config_serial.yaml | 3 ++- 2 files changed, 5 insertions(+), 4 deletions(-) diff --git a/tools/regression-tests/config_quick.yaml b/tools/regression-tests/config_quick.yaml index 8f2ba9aaa6..3c8cc4e51b 100644 --- a/tools/regression-tests/config_quick.yaml +++ b/tools/regression-tests/config_quick.yaml @@ -1,9 +1,9 @@ --- lmp_binary: "" - nprocs: "4" + nprocs: "1" args: "-cite none" - mpiexec: "mpirun" - mpiexec_numproc_flag: "--host localhost:4 -np" + mpiexec: "" + mpiexec_numproc_flag: "" tolerance: PotEng: abs: 1e-4 diff --git a/tools/regression-tests/config_serial.yaml b/tools/regression-tests/config_serial.yaml index 1fe3f48353..b55cc1547d 100644 --- a/tools/regression-tests/config_serial.yaml +++ b/tools/regression-tests/config_serial.yaml @@ -29,7 +29,8 @@ abs: 1e-2 rel: 1e-4 skip: - [ in.displ, + [ + in.displ, in.displ2, in.dos, in.*_imd*, From e5c870fcd25e2945f67033bd550b33c35e9d4b1e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 6 Sep 2024 23:15:32 -0400 Subject: [PATCH 142/314] switch full regression back to serial execution --- .github/workflows/full-regression.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/full-regression.yml b/.github/workflows/full-regression.yml index 161c480793..5eb8e4f28b 100644 --- a/.github/workflows/full-regression.yml +++ b/.github/workflows/full-regression.yml @@ -79,12 +79,12 @@ jobs: source linuxenv/bin/activate python3 tools/regression-tests/run_tests.py \ --lmp-bin=build/lmp \ - --config-file=tools/regression-tests/config.yaml \ + --config-file=tools/regression-tests/config_serial.yaml \ --examples-top-level=examples --analyze --num-workers=4 python3 tools/regression-tests/run_tests.py \ --lmp-bin=build/lmp \ - --config-file=tools/regression-tests/config.yaml \ + --config-file=tools/regression-tests/config_serial.yaml \ --list-input=input-list-${{ matrix.idx }}.txt \ --output-file=output-${{ matrix.idx }}.xml \ --progress-file=progress-${{ matrix.idx }}.yaml \ From 5aea0a061ffea8f55c36137ade98f7b4aa8dd368 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 7 Sep 2024 00:22:56 -0400 Subject: [PATCH 143/314] provide updated reference and update command line --- .github/workflows/full-regression.yml | 6 ++--- .github/workflows/quick-regression.yml | 4 +++- tools/regression-tests/run_tests.py | 31 +++++++++++++++++++++++++- 3 files changed, 35 insertions(+), 6 deletions(-) diff --git a/.github/workflows/full-regression.yml b/.github/workflows/full-regression.yml index 5eb8e4f28b..106bda9d2e 100644 --- a/.github/workflows/full-regression.yml +++ b/.github/workflows/full-regression.yml @@ -3,10 +3,8 @@ name: "Full Regression Test" on: push: -# branches: -# - develop - pull_request: - - develop + branches: + - develop workflow_dispatch: diff --git a/.github/workflows/quick-regression.yml b/.github/workflows/quick-regression.yml index 3cea960987..985177b2c1 100644 --- a/.github/workflows/quick-regression.yml +++ b/.github/workflows/quick-regression.yml @@ -78,7 +78,9 @@ jobs: python3 tools/regression-tests/run_tests.py \ --lmp-bin=build/lmp \ --config-file=tools/regression-tests/config_quick.yaml \ - --examples-top-level=examples --quick --quick-branch=origin/develop --quick-max=100 --num-workers=4 + --examples-top-level=examples \ + --quick-reference=tools/regression-tests/reference.yaml \ + --quick --quick-branch=origin/develop --quick-max=100 --num-workers=4 if [ -f input-list-${{ matrix.idx }}.txt ] then \ diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 068f960752..ea3d43e254 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -1036,6 +1036,7 @@ if __name__ == "__main__": quick = False quick_branch = "origin/develop" quick_max = 50 + quick_reference = os.path.join(LAMMPS_DIR, 'tools', 'regression-tests', 'reference.yaml') # distribute the total number of input scripts over the workers num_workers = 1 @@ -1062,6 +1063,8 @@ if __name__ == "__main__": help="Branch to which compare the current head to for changed styles") parser.add_argument("--quick-max", dest="quick_max", default=50, help="Maximum number of inputs to randomly select") + parser.add_argument("--quick-reference", dest="quick_reference", default=quick_reference, + help="Reference YAML file with progress data from full regression test run") parser.add_argument("--skip-numerical-check",dest="skip_numerical_check", action='store_true', default=False, help="Skip numerical checks") parser.add_argument("--gen-ref",dest="genref", action='store_true', default=False, @@ -1098,6 +1101,7 @@ if __name__ == "__main__": quick = args.quick quick_branch = args.quick_branch quick_max = int(args.quick_max) + quick_reference = args.quick_reference skip_numerical_check = args.skip_numerical_check resume = args.resume progress_file = args.progress_file @@ -1132,13 +1136,38 @@ if __name__ == "__main__": msg = f"\nThere are {len(input_list)} input scripts with changed styles relative to branch {quick_branch}." msg += "\nChanged styles: " + str(styles) + # read in refrence data from a previous test run + with open(quick_reference, 'r') as f: + reference = yaml.load(f, Loader=Loader) + f.close() + + # trim previously failing run and runs that would take too long + new_list = [] + keys = reference.keys() + msg += "\nTrimming inputs using reference data from " + str(len(keys)) + " previous runs: " + for infile in input_list: + input = os.path.split(infile)[1] + if input in keys: + if (reference[input]['walltime'] < 0.0): + # print("Skipping ", input, " for previous failure") + pass + elif (reference[input]['walltime'] > 29.0): + # print("Skipping ", input, " for wall time limit") + pass + else: + new_list.append(infile) + else: + new_list.append(infile) + input_list = new_list + msg += "trimmed list has " + str(len(input_list)) + " entries" + if len(input_list) > quick_max: input_list = random.sample(input_list, quick_max) msg += "\nTesting " + str(quick_max) + " randomly selected inputs" print(msg) logger.info(msg) - + quit() # divide the list of input scripts into num_workers chunks sublists = divide_into_N(input_list, num_workers) From fa5a3446c0c0475a8b1e38a5a149ebc483ac7041 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 7 Sep 2024 00:28:59 -0400 Subject: [PATCH 144/314] add forgotten file --- tools/regression-tests/reference.yaml | 809 ++++++++++++++++++++++++++ 1 file changed, 809 insertions(+) create mode 100644 tools/regression-tests/reference.yaml diff --git a/tools/regression-tests/reference.yaml b/tools/regression-tests/reference.yaml new file mode 100644 index 0000000000..2daf17cf13 --- /dev/null +++ b/tools/regression-tests/reference.yaml @@ -0,0 +1,809 @@ +in.granregion.box: { folder: examples/granregion, status: "completed, 8 rel thermo checks failed", walltime: 0.0, walltime_norm: 0.0 } +in.granregion.funnel: { folder: examples/granregion, status: "failed, no Total wall time in the output.", walltime: -1 } +in.granregion.mixer: { folder: examples/granregion, status: "failed, no Total wall time in the output.", walltime: -1 } +in.melt: { folder: examples/melt, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.airebo: { folder: examples/airebo, status: "failed, no Total wall time in the output.", walltime: -1 } +in.airebo-0-0: { folder: examples/airebo, status: "completed, thermo checks passed", walltime: 5.0, walltime_norm: 0.8333333333333334 } +in.airebo-m: { folder: examples/airebo, status: "failed, no Total wall time in the output.", walltime: -1 } +in.rebo2: { folder: examples/airebo, status: "completed, thermo checks passed", walltime: 5.0, walltime_norm: 0.8333333333333334 } +in.hybrid: { folder: examples/template, status: "completed, 3 rel thermo checks failed", walltime: 7.0, walltime_norm: 1.1666666666666667 } +in.mol-data-mix: { folder: examples/template, status: "completed, 3 rel thermo checks failed", walltime: 18.0, walltime_norm: 3.0 } +in.mol-restart-mix: { folder: examples/template, status: "completed, thermo checks passed", walltime: 45.0, walltime_norm: 7.5 } +in.molecular-mix: { folder: examples/template, status: "completed, 5 rel thermo checks failed", walltime: 26.0, walltime_norm: 4.333333333333333 } +in.template-mix: { folder: examples/template, status: "completed, 5 rel thermo checks failed", walltime: 26.0, walltime_norm: 4.333333333333333 } +in.tmpl-data-mix: { folder: examples/template, status: "completed, 3 rel thermo checks failed", walltime: 18.0, walltime_norm: 3.0 } +in.tmpl-restart-mix: { folder: examples/template, status: "completed, thermo checks passed", walltime: 45.0, walltime_norm: 7.5 } +in.first: { folder: examples/rerun, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 16.0, walltime_norm: 2.6666666666666665 } +in.rdf.first: { folder: examples/rerun, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 16.0, walltime_norm: 2.6666666666666665 } +in.rdf.rerun: { folder: examples/rerun, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 5.0, walltime_norm: 0.8333333333333334 } +in.read_dump: { folder: examples/rerun, status: "failed, no Total wall time in the output.", walltime: -1 } +in.rerun: { folder: examples/rerun, status: "failed, no Total wall time in the output.", walltime: -1 } +in.lj.ehex: { folder: examples/HEAT, status: "failed, no Total wall time in the output.", walltime: -1 } +in.lj.hex: { folder: examples/HEAT, status: "failed, no Total wall time in the output.", walltime: -1 } +in.spce.ehex: { folder: examples/HEAT, status: "failed, no Total wall time in the output.", walltime: -1 } +in.spce.hex: { folder: examples/HEAT, status: "failed, no Total wall time in the output.", walltime: -1 } +in.vashishta.inp: { folder: examples/vashishta, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.vashishta.sio2: { folder: examples/vashishta, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.vashishta.table.inp: { folder: examples/vashishta, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.vashishta.table.sio2: { folder: examples/vashishta, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.rigid: { folder: examples/rigid, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.rigid.atomfile: { folder: examples/rigid, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.rigid.atomvar: { folder: examples/rigid, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.rigid.early: { folder: examples/rigid, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.rigid.gravity: { folder: examples/rigid, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } +in.rigid.infile: { folder: examples/rigid, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.rigid.molecule: { folder: examples/rigid, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.rigid.nve: { folder: examples/rigid, status: "completed, 3 rel thermo checks failed", walltime: 0.0, walltime_norm: 0.0 } +in.rigid.nve.early: { folder: examples/rigid, status: "completed, 3 rel thermo checks failed", walltime: 0.0, walltime_norm: 0.0 } +in.rigid.poems: { folder: examples/rigid, status: "completed, 3 rel thermo checks failed", walltime: 3.0, walltime_norm: 0.5 } +in.rigid.poems2: { folder: examples/rigid, status: "completed, 3 rel thermo checks failed", walltime: 3.0, walltime_norm: 0.5 } +in.rigid.poems3: { folder: examples/rigid, status: "completed, thermo checks passed", walltime: 3.0, walltime_norm: 0.5 } +in.rigid.poems4: { folder: examples/rigid, status: "completed, 3 rel thermo checks failed", walltime: 3.0, walltime_norm: 0.5 } +in.rigid.poems5: { folder: examples/rigid, status: "completed, 3 rel thermo checks failed", walltime: 3.0, walltime_norm: 0.5 } +in.rigid.property: { folder: examples/rigid, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.rigid.small: { folder: examples/rigid, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.rigid.small.infile: { folder: examples/rigid, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.rigid.tnr: { folder: examples/rigid, status: "completed, 22 rel thermo checks failed", walltime: 20.0, walltime_norm: 3.3333333333333335 } +in.voronoi: { folder: examples/voronoi, status: "completed, but no Step nor Loop in the output.", walltime: 6.0, walltime_norm: 1.0 } +in.voronoi.2d: { folder: examples/voronoi, status: "completed, but no Step nor Loop in the output.", walltime: 0.0, walltime_norm: 0.0 } +in.voronoi.data: { folder: examples/voronoi, status: "completed, but no Step nor Loop in the output.", walltime: 0.0, walltime_norm: 0.0 } +in.ehex: { folder: examples/KAPPA, status: "failed, no Total wall time in the output.", walltime: -1 } +in.heat: { folder: examples/KAPPA, status: "failed, no Total wall time in the output.", walltime: -1 } +in.heatflux: { folder: examples/KAPPA, status: "failed, no Total wall time in the output.", walltime: -1 } +in.langevin: { folder: examples/KAPPA, status: "failed, no Total wall time in the output.", walltime: -1 } +in.mp: { folder: examples/KAPPA, status: "failed, no Total wall time in the output.", walltime: -1 } +in.pour: { folder: examples/pour, status: "completed, thermo checks passed", walltime: 42.0, walltime_norm: 7.0 } +in.pour.2d: { folder: examples/pour, status: "completed, thermo checks passed", walltime: 4.0, walltime_norm: 0.6666666666666666 } +in.pour.2d.molecule: { folder: examples/pour, status: "completed, thermo checks passed", walltime: 5.0, walltime_norm: 0.8333333333333334 } +in.deposit.atom: { folder: examples/deposit, status: "completed, 3 rel thermo checks failed", walltime: 7.0, walltime_norm: 1.1666666666666667 } +in.deposit.molecule: { folder: examples/deposit, status: "completed, 3 rel thermo checks failed", walltime: 8.0, walltime_norm: 1.3333333333333333 } +in.deposit.molecule.rigid-nve-small: { folder: examples/deposit, status: "completed, thermo checks passed", walltime: 9.0, walltime_norm: 1.5 } +in.deposit.molecule.rigid-nvt-small: { folder: examples/deposit, status: "completed, thermo checks passed", walltime: 9.0, walltime_norm: 1.5 } +in.deposit.molecule.rigid-small: { folder: examples/deposit, status: "completed, thermo checks passed", walltime: 8.0, walltime_norm: 1.3333333333333333 } +in.deposit.molecule.shake: { folder: examples/deposit, status: "completed, 3 rel thermo checks failed", walltime: 7.0, walltime_norm: 1.1666666666666667 } +in.charmmfsw: { folder: examples/charmmfsw, status: "completed, thermo checks passed", walltime: 27.0, walltime_norm: 4.5 } +in.indent: { folder: examples/indent, status: "completed, thermo checks passed", walltime: 3.0, walltime_norm: 0.5 } +in.indent.min: { folder: examples/indent, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.qeq.buck: { folder: examples/qeq, status: "completed, thermo checks passed", walltime: 29.0, walltime_norm: 4.833333333333333 } +in.qeq.reaxff: { folder: examples/qeq, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } +in.dreiding: { folder: examples/dreiding, status: "completed, error parsing log.lammps into YAML", walltime: 0.0, walltime_norm: 0.0 } +in.22DMH.real: { folder: examples/relres, status: "failed, no Total wall time in the output.", walltime: -1 } +in.22DMH.relres: { folder: examples/relres, status: "failed, incomplete runs", walltime: 10.0, walltime_norm: 1.6666666666666667 } +in.22DMH.respa: { folder: examples/relres, status: "completed, thermo checks passed", walltime: 7.0, walltime_norm: 1.1666666666666667 } +in.track: { folder: examples/tracker, status: "failed, ERROR: Illegal pair_style command (src/MISC/pair_tracker.cpp:221).", walltime: -1 } +in.pour.drum: { folder: examples/granular, status: "completed, thermo checks passed", walltime: 15.0, walltime_norm: 2.5 } +in.pour.flatwall: { folder: examples/granular, status: "completed, thermo checks passed", walltime: 14.0, walltime_norm: 2.3333333333333335 } +in.pour.heat: { folder: examples/granular, status: "failed, no Total wall time in the output.", walltime: -1 } +in.restitution: { folder: examples/granular, status: "completed, thermo checks passed", walltime: 7.0, walltime_norm: 1.1666666666666667 } +in.micelle: { folder: examples/micelle, status: "completed, 1 rel thermo checks failed", walltime: 0.0, walltime_norm: 0.0 } +in.micelle-rigid: { folder: examples/micelle, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.replicate.bond.x: { folder: examples/replicate, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.replicate.bond.x.noloop: { folder: examples/replicate, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.replicate.bond.x.y: { folder: examples/replicate, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.replicate.bond.xy: { folder: examples/replicate, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.replicate.cnt: { folder: examples/replicate, status: "completed, thermo checks passed", walltime: 13.0, walltime_norm: 2.1666666666666665 } +in.srd.mixture: { folder: examples/srd, status: "completed, 3 rel thermo checks failed", walltime: 3.0, walltime_norm: 0.5 } +in.srd.pure: { folder: examples/srd, status: "completed, thermo checks passed", walltime: 6.0, walltime_norm: 1.0 } +in.ttm: { folder: examples/ttm, status: "completed, thermo checks passed", walltime: 17.0, walltime_norm: 2.8333333333333335 } +in.ttm.grid: { folder: examples/ttm, status: "completed, thermo checks passed", walltime: 17.0, walltime_norm: 2.8333333333333335 } +in.ttm.mod: { folder: examples/ttm, status: "completed, thermo checks passed", walltime: 6.0, walltime_norm: 1.0 } +in.colloid: { folder: examples/multi, status: "completed, 3 rel thermo checks failed", walltime: 0.0, walltime_norm: 0.0 } +in.granular: { folder: examples/multi, status: "completed, 3 rel thermo checks failed", walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.powerlaw: { folder: examples/multi, status: "completed, 3 rel thermo checks failed", walltime: 3.0, walltime_norm: 0.5 } +in.msst: { folder: examples/msst, status: "completed, thermo checks passed", walltime: 8.0, walltime_norm: 1.3333333333333333 } +in.gjf.vfull: { folder: examples/gjf, status: "completed, 3 rel thermo checks failed", walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.gjf.vhalf: { folder: examples/gjf, status: "completed, 3 rel thermo checks failed", walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.spin.cobalt_fcc: { folder: examples/SPIN/cobalt_fcc, status: "completed, thermo checks passed", walltime: 3.0, walltime_norm: 0.5 } +in.spin.nickel: { folder: examples/SPIN/nickel, status: "completed, thermo checks passed", walltime: 3.0, walltime_norm: 0.5 } +in.spin.nickel_cubic: { folder: examples/SPIN/nickel, status: "completed, thermo checks passed", walltime: 3.0, walltime_norm: 0.5 } +in.spin.cobalt_hcp: { folder: examples/SPIN/cobalt_hcp, status: "completed, 4 rel thermo checks failed", walltime: 3.0, walltime_norm: 0.5 } +in.spin.iron: { folder: examples/SPIN/iron, status: "completed, 4 rel thermo checks failed", walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.spin.iron_cubic: { folder: examples/SPIN/iron, status: "completed, 2 rel thermo checks failed", walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.gneb.skyrmion: { folder: examples/SPIN/gneb/skyrmion, status: "failed, ERROR: Did not assign all atoms correctly (src/read_data.cpp:1562).", walltime: -1 } +in.gneb.iron: { folder: examples/SPIN/gneb/iron, status: "failed, ERROR: Cannot use NEBSpin with a single replica (src/SPIN/neb_spin.cpp:133).", walltime: -1 } +in.spin.read_data: { folder: examples/SPIN/read_restart, status: "failed, no Total wall time in the output.", walltime: -1 } +in.spin.restart: { folder: examples/SPIN/read_restart, status: "failed, ERROR: Invalid flag in force field section of restart file (src/read_restart.cpp:948).", walltime: -1 } +in.spin.write_restart: { folder: examples/SPIN/read_restart, status: "completed, 2 rel thermo checks failed", walltime: 4.0, walltime_norm: 0.6666666666666666 } +in.spin.bfo_min: { folder: examples/SPIN/spinmin, status: "completed, thermo checks passed", walltime: 10.0, walltime_norm: 1.6666666666666667 } +in.spin.bfo_min_cg: { folder: examples/SPIN/spinmin, status: "completed, thermo checks passed", walltime: 11.0, walltime_norm: 1.8333333333333333 } +in.spin.bfo_min_lbfgs: { folder: examples/SPIN/spinmin, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.spin.iron_min: { folder: examples/SPIN/spinmin, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.spin.setforce: { folder: examples/SPIN/setforce_spin, status: "failed, no Total wall time in the output.", walltime: -1 } +in.spin.bfo: { folder: examples/SPIN/bfo, status: "completed, 2 rel thermo checks failed", walltime: 10.0, walltime_norm: 1.6666666666666667 } +in.spin.iron_dipole_cut: { folder: examples/SPIN/dipole_spin, status: "completed, thermo checks passed", walltime: 9.0, walltime_norm: 1.5 } +in.spin.iron_dipole_ewald: { folder: examples/SPIN/dipole_spin, status: "completed, 1 abs thermo checks failed", walltime: 30.0, walltime_norm: 5.0 } +in.spin.iron_dipole_pppm: { folder: examples/SPIN/dipole_spin, status: "completed, thermo checks passed", walltime: 17.0, walltime_norm: 2.8333333333333335 } +in.spin.iron-nve: { folder: examples/SPIN/test_problems/validation_nve, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 32.0, walltime_norm: 5.333333333333333 } +in.spin.nvt_lattice: { folder: examples/SPIN/test_problems/validation_nvt, status: "failed, no Total wall time in the output.", walltime: -1 } +in.spin.nvt_spin: { folder: examples/SPIN/test_problems/validation_nvt, status: "failed, ERROR: Fix langevin period must be > 0.0 (src/fix_langevin.cpp:80).", walltime: -1 } +in.mliap.ace.compute: { folder: examples/mliap, status: "completed, but no Step nor Loop in the output.", walltime: 0.0, walltime_norm: 0.0 } +in.mliap.nn.Cu: { folder: examples/mliap, status: "completed, thermo checks passed", walltime: 6.0, walltime_norm: 1.0 } +in.mliap.nn.Ta06A: { folder: examples/mliap, status: "completed, thermo checks passed", walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.mliap.pytorch.Ta06A: { folder: examples/mliap, status: "failed, ERROR: Using pair_style mliap model mliappy requires ML-IAP with python support (src/ML-IAP/pair_mliap.cpp:173).", walltime: -1 } +in.mliap.pytorch.ace: { folder: examples/mliap, status: "failed, ERROR: Using pair_style mliap model mliappy requires ML-IAP with python support (src/ML-IAP/pair_mliap.cpp:173).", walltime: -1 } +in.mliap.pytorch.ace.NN: { folder: examples/mliap, status: "failed, ERROR: Using pair_style mliap model mliappy requires ML-IAP with python support (src/ML-IAP/pair_mliap.cpp:173).", walltime: -1 } +in.mliap.pytorch.relu1hidden: { folder: examples/mliap, status: "failed, ERROR: Using pair_style mliap model mliappy requires ML-IAP with python support (src/ML-IAP/pair_mliap.cpp:173).", walltime: -1 } +in.mliap.quadratic.compute: { folder: examples/mliap, status: "failed, no Total wall time in the output.", walltime: -1 } +in.mliap.snap.Ta06A: { folder: examples/mliap, status: "completed, thermo checks passed", walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.mliap.snap.WBe.PRB2019: { folder: examples/mliap, status: "completed, thermo checks passed", walltime: 4.0, walltime_norm: 0.6666666666666666 } +in.mliap.snap.chem: { folder: examples/mliap, status: "completed, thermo checks passed", walltime: 26.0, walltime_norm: 4.333333333333333 } +in.mliap.snap.compute: { folder: examples/mliap, status: "failed, no Total wall time in the output.", walltime: -1 } +in.mliap.snap.quadratic: { folder: examples/mliap, status: "completed, thermo checks passed", walltime: 2.0, walltime_norm: 0.3333333333333333 } +in.mliap.so3.Ni_Mo: { folder: examples/mliap, status: "completed, but no Step nor Loop in the output.", walltime: 0.0, walltime_norm: 0.0 } +in.mliap.so3.nn.Si: { folder: examples/mliap, status: "completed, thermo checks passed", walltime: 4.0, walltime_norm: 0.6666666666666666 } +in.mliap.unified.lj.Ar: { folder: examples/mliap, status: "failed, ERROR: Could not process Python string: .", walltime: -1 } +in.run: { folder: examples/mliap/jax, status: "failed, ERROR: Using pair_style mliap unified requires ML-IAP with python support (src/ML-IAP/pair_mliap.cpp:213).", walltime: -1 } +in.eim: { folder: examples/eim, status: "completed, 2 rel thermo checks failed", walltime: 3.0, walltime_norm: 0.5 } +in.shear: { folder: examples/shear, status: "completed, thermo checks passed", walltime: 6.0, walltime_norm: 1.0 } +in.shear.void: { folder: examples/shear, status: "completed, thermo checks passed", walltime: 5.0, walltime_norm: 0.8333333333333334 } +in.aimd.alone: { folder: examples/mdi, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } +in.aimd.driver: { folder: examples/mdi, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'mdi/qm' is part of the MDI package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.aimd.driver.plugin: { folder: examples/mdi, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'mdi/qm' is part of the MDI package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.aimd.engine: { folder: examples/mdi, status: "failed, unknown command, package not installed, ERROR: Unknown command: mdi engine (src/input.cpp:314)", walltime: -1 } +in.aimdpy.mm: { folder: examples/mdi, status: "failed, unknown command, package not installed, ERROR: Unknown command: mdi engine (src/input.cpp:314)", walltime: -1 } +in.aimdpy.qm: { folder: examples/mdi, status: "failed, unknown command, package not installed, ERROR: Unknown command: mdi engine (src/input.cpp:314)", walltime: -1 } +in.sequence.python: { folder: examples/mdi, status: "failed, unknown command, package not installed, ERROR: Unknown command: mdi engine (src/input.cpp:314)", walltime: -1 } +in.series.alone: { folder: examples/mdi, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } +in.series.driver: { folder: examples/mdi, status: "failed, unknown command, package not installed, ERROR: Unknown command: mdi connect (src/input.cpp:314)", walltime: -1 } +in.series.driver.plugin: { folder: examples/mdi, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'mdi/qm' is part of the MDI package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.series.engine: { folder: examples/mdi, status: "failed, unknown command, package not installed, ERROR: Unknown command: mdi engine (src/input.cpp:314)", walltime: -1 } +in.snapshot.alone: { folder: examples/mdi, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } +in.snapshot.driver: { folder: examples/mdi, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'mdi/qm' is part of the MDI package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.snapshot.driver.plugin: { folder: examples/mdi, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'mdi/qm' is part of the MDI package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.snapshot.engine: { folder: examples/mdi, status: "failed, unknown command, package not installed, ERROR: Unknown command: mdi engine (src/input.cpp:314)", walltime: -1 } +in.lammps: { folder: examples/PACKAGES/dpd-smooth/2d-diffusion, status: "failed, no Total wall time in the output.", walltime: -1 } +in.lammps: { folder: examples/PACKAGES/dpd-smooth/2d-diffusion-in-shear-flow, status: "failed, no Total wall time in the output.", walltime: -1 } +in.lammps: { folder: examples/PACKAGES/dpd-smooth/equipartition-verification, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 49.0, walltime_norm: 8.166666666666666 } +in.fitpod: { folder: examples/PACKAGES/pod/InP, status: "failed, ERROR: Cannot fit potential without data files. The data paths may not be valid. Please check the data paths in the POD data file. (src/ML-POD/fitpod_command.cpp:718).", walltime: -1 } +in.pod: { folder: examples/PACKAGES/pod/InP, status: "completed, thermo checks passed", walltime: 3.0, walltime_norm: 0.5 } +in.fitpod: { folder: examples/PACKAGES/pod/Ta, status: "completed, but no Step nor Loop in the output.", walltime: 0.0, walltime_norm: 0.0 } +in.pod: { folder: examples/PACKAGES/pod/Ta, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.pod.compute: { folder: examples/PACKAGES/pod/Ta, status: "failed, ERROR: Per-atom data too large (src/ML-POD/compute_podd_atom.cpp:62).", walltime: -1 } +in.duplex2: { folder: examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2, status: "completed, 1 rel thermo checks failed", walltime: 19.0, walltime_norm: 3.1666666666666665 } +in.duplex2: { folder: examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file, status: "completed, 1 rel thermo checks failed", walltime: 19.0, walltime_norm: 3.1666666666666665 } +in.duplex2: { folder: examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2, status: "completed, thermo checks passed", walltime: 21.0, walltime_norm: 3.5 } +in.duplex1: { folder: examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1, status: "completed, thermo checks passed", walltime: 10.0, walltime_norm: 1.6666666666666667 } +in.duplex1: { folder: examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file, status: "completed, thermo checks passed", walltime: 10.0, walltime_norm: 1.6666666666666667 } +in.duplex2: { folder: examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2, status: "completed, thermo checks passed", walltime: 24.0, walltime_norm: 4.0 } +in.duplex1: { folder: examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1, status: "completed, thermo checks passed", walltime: 12.0, walltime_norm: 2.0 } +in.dsring: { folder: examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring, status: "completed, thermo checks passed", walltime: 46.0, walltime_norm: 7.666666666666667 } +in.duplex1: { folder: examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file, status: "completed, thermo checks passed", walltime: 11.0, walltime_norm: 1.8333333333333333 } +in.duplex4.4type: { folder: examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp, status: "completed, thermo checks passed", walltime: 50.0, walltime_norm: 8.333333333333334 } +in.duplex4.8type: { folder: examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp, status: "completed, thermo checks passed", walltime: 50.0, walltime_norm: 8.333333333333334 } +in.duplex3: { folder: examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3, status: "completed, thermo checks passed", walltime: 11.0, walltime_norm: 1.8333333333333333 } +in.duplex2: { folder: examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/duplex2, status: "completed, thermo checks passed", walltime: 19.0, walltime_norm: 3.1666666666666665 } +in.duplex2: { folder: examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file, status: "completed, thermo checks passed", walltime: 19.0, walltime_norm: 3.1666666666666665 } +in.duplex2: { folder: examples/PACKAGES/cgdna/examples/lj_units/oxDNA/duplex2, status: "completed, thermo checks passed", walltime: 22.0, walltime_norm: 3.6666666666666665 } +in.duplex1: { folder: examples/PACKAGES/cgdna/examples/lj_units/oxDNA/duplex1, status: "completed, thermo checks passed", walltime: 10.0, walltime_norm: 1.6666666666666667 } +in.duplex1: { folder: examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file, status: "completed, thermo checks passed", walltime: 10.0, walltime_norm: 1.6666666666666667 } +in.duplex2: { folder: examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex2, status: "completed, thermo checks passed", walltime: 24.0, walltime_norm: 4.0 } +in.duplex1: { folder: examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex1, status: "completed, thermo checks passed", walltime: 11.0, walltime_norm: 1.8333333333333333 } +in.dsring: { folder: examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/dsring, status: "completed, thermo checks passed", walltime: 46.0, walltime_norm: 7.666666666666667 } +in.duplex1: { folder: examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file, status: "completed, thermo checks passed", walltime: 11.0, walltime_norm: 1.8333333333333333 } +in.duplex4.4type: { folder: examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp, status: "completed, thermo checks passed", walltime: 50.0, walltime_norm: 8.333333333333334 } +in.duplex4.8type: { folder: examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp, status: "completed, thermo checks passed", walltime: 50.0, walltime_norm: 8.333333333333334 } +in.duplex3: { folder: examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex3, status: "completed, thermo checks passed", walltime: 11.0, walltime_norm: 1.8333333333333333 } +in.temper_npt: { folder: examples/PACKAGES/temper_npt, status: "failed, ERROR: World variable count doesn't match # of partitions (src/variable.cpp:255).", walltime: -1 } +in.peptide-plumed: { folder: examples/PACKAGES/plumed, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'plumed' is part of the PLUMED package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.methanol: { folder: examples/PACKAGES/bocs, status: "completed, 4 rel thermo checks failed", walltime: 23.0, walltime_norm: 3.8333333333333335 } +in.pedone.melt: { folder: examples/PACKAGES/pedone, status: "completed, 2 rel thermo checks failed", walltime: 13.0, walltime_norm: 2.1666666666666665 } +in.pedone.relax: { folder: examples/PACKAGES/pedone, status: "completed, 2 rel thermo checks failed", walltime: 16.0, walltime_norm: 2.6666666666666665 } +in.methanol_implicit_water: { folder: examples/PACKAGES/local_density/methanol_implicit_water, status: "failed, no Total wall time in the output.", walltime: -1 } +in.benzene_water: { folder: examples/PACKAGES/local_density/benzene_water, status: "completed, but no Step nor Loop in the output.", walltime: 24.0, walltime_norm: 4.0 } +in.gauss-diel: { folder: examples/PACKAGES/gauss_diel, status: "completed, error parsing log.lammps into YAML", walltime: 8.0, walltime_norm: 1.3333333333333333 } +in.gauss-diel-cg: { folder: examples/PACKAGES/gauss_diel, status: "completed, error parsing log.lammps into YAML", walltime: 3.0, walltime_norm: 0.5 } +in.gauss-diel-split: { folder: examples/PACKAGES/gauss_diel, status: "completed, error parsing log.lammps into YAML", walltime: 3.0, walltime_norm: 0.5 } +in.alloy: { folder: examples/PACKAGES/alchemy, status: "failed, ERROR: World variable count doesn't match # of partitions (src/variable.cpp:255).", walltime: -1 } +in.twowater: { folder: examples/PACKAGES/alchemy, status: "failed, ERROR: World variable count doesn't match # of partitions (src/variable.cpp:255).", walltime: -1 } +in.sds-hybrid: { folder: examples/PACKAGES/cgspica/sds-monolayer, status: "completed, thermo checks passed", walltime: 6.0, walltime_norm: 1.0 } +in.sds-regular: { folder: examples/PACKAGES/cgspica/sds-monolayer, status: "completed, thermo checks passed", walltime: 6.0, walltime_norm: 1.0 } +in.pegc12e8: { folder: examples/PACKAGES/cgspica/peg-verlet, status: "failed, no Total wall time in the output.", walltime: -1 } +in.pegc12e8-angle: { folder: examples/PACKAGES/cgspica/peg-verlet, status: "failed, no Total wall time in the output.", walltime: -1 } +in.hkust1: { folder: examples/PACKAGES/mofff, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.hkust1_long: { folder: examples/PACKAGES/mofff, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.e3b-tip4p2005: { folder: examples/PACKAGES/e3b, status: "completed, thermo checks passed", walltime: 2.0, walltime_norm: 0.3333333333333333 } +in.uf3.Nb: { folder: examples/PACKAGES/uf3, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } +in.fep01.lmp: { folder: examples/PACKAGES/fep/CC-CO/fep01, status: "failed, no Total wall time in the output.", walltime: -1 } +in.fep10.lmp: { folder: examples/PACKAGES/fep/CC-CO/fep10, status: "failed, no Total wall time in the output.", walltime: -1 } +in.insertion: { folder: examples/PACKAGES/fep/C7inEthanol/fep01, status: "failed, no Total wall time in the output.", walltime: -1 } +in.deletion: { folder: examples/PACKAGES/fep/C7inEthanol/fep10, status: "failed, no Total wall time in the output.", walltime: -1 } +in.fep01.lmp: { folder: examples/PACKAGES/fep/CH4-CF4/fep01, status: "failed, no Total wall time in the output.", walltime: -1 } +in.fep10.lmp: { folder: examples/PACKAGES/fep/CH4-CF4/fep10, status: "failed, no Total wall time in the output.", walltime: -1 } +in.bar10.lmp: { folder: examples/PACKAGES/fep/CH4-CF4/bar10, status: "failed, no Total wall time in the output.", walltime: -1 } +in.bar01.lmp: { folder: examples/PACKAGES/fep/CH4-CF4/bar01, status: "failed, no Total wall time in the output.", walltime: -1 } +in.fep01.lmp: { folder: examples/PACKAGES/fep/CH4hyd/fep01, status: "failed, no Total wall time in the output.", walltime: -1 } +in.fdti01.lmp: { folder: examples/PACKAGES/fep/CH4hyd/fdti01, status: "failed, no Total wall time in the output.", walltime: -1 } +in.fep10.lmp: { folder: examples/PACKAGES/fep/CH4hyd/fep10, status: "failed, no Total wall time in the output.", walltime: -1 } +in.fdti10.lmp: { folder: examples/PACKAGES/fep/CH4hyd/fdti10, status: "failed, no Total wall time in the output.", walltime: -1 } +in.spce.lmp: { folder: examples/PACKAGES/fep/ta, status: "failed, no Total wall time in the output.", walltime: -1 } +in.gap: { folder: examples/PACKAGES/quip, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized pair style 'quip' is part of the ML-QUIP package which is not enabled in this LAMMPS binary. (src/force.cpp:275)", walltime: -1 } +in.molecular: { folder: examples/PACKAGES/quip, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized pair style 'quip' is part of the ML-QUIP package which is not enabled in this LAMMPS binary. (src/force.cpp:275)", walltime: -1 } +in.sw: { folder: examples/PACKAGES/quip, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized pair style 'quip' is part of the ML-QUIP package which is not enabled in this LAMMPS binary. (src/force.cpp:275)", walltime: -1 } +in.srp_react: { folder: examples/PACKAGES/srp_react, status: "failed, ERROR: Invalid bond type 0 for pair style srp (src/MISC/pair_srp.cpp:403).", walltime: -1 } +in.spce: { folder: examples/PACKAGES/manybody_table, status: "completed, 3 rel thermo checks failed", walltime: 9.0, walltime_norm: 1.5 } +in.spce2: { folder: examples/PACKAGES/manybody_table, status: "completed, 3 rel thermo checks failed", walltime: 11.0, walltime_norm: 1.8333333333333333 } +in.spce_sw: { folder: examples/PACKAGES/manybody_table, status: "completed, 1 rel thermo checks failed", walltime: 9.0, walltime_norm: 1.5 } +in.confined: { folder: examples/PACKAGES/dielectric, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } +in.nopbc: { folder: examples/PACKAGES/dielectric, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } +in.methane_qtb: { folder: examples/PACKAGES/qtb/methane_qtb, status: "completed, thermo checks passed", walltime: 19.0, walltime_norm: 3.1666666666666665 } +in.alpha_quartz_qtb: { folder: examples/PACKAGES/qtb/alpha_quartz_qtb, status: "completed, 2 rel thermo checks failed", walltime: 27.0, walltime_norm: 4.5 } +in.alpha_quartz_qbmsst: { folder: examples/PACKAGES/qtb/alpha_quartz_qbmsst, status: "failed, no Total wall time in the output.", walltime: -1 } +in.methane_qbmsst: { folder: examples/PACKAGES/qtb/methane_qbmsst, status: "failed, no Total wall time in the output.", walltime: -1 } +in.tmd: { folder: examples/PACKAGES/tmd, status: "completed, error parsing log.lammps into YAML", walltime: 10.0, walltime_norm: 1.6666666666666667 } +in.meam-spline.Si: { folder: examples/PACKAGES/meam_spline, status: "completed, thermo checks passed", walltime: 4.0, walltime_norm: 0.6666666666666666 } +in.meam-spline.TiO2: { folder: examples/PACKAGES/meam_spline, status: "failed, no Total wall time in the output.", walltime: -1 } +in.silicon: { folder: examples/PACKAGES/phonon/dynamical_matrix_command/Silicon, status: "completed, but no Step nor Loop in the output.", walltime: 0.0, walltime_norm: 0.0 } +in.EAM3D: { folder: examples/PACKAGES/phonon/3-3D-FCC-Cu-EAM, status: "failed, no Total wall time in the output.", walltime: -1 } +in.disp: { folder: examples/PACKAGES/phonon/3-3D-FCC-Cu-EAM, status: "failed, unknown command, package not installed, ERROR: Unknown command: 1 (src/input.cpp:314)", walltime: -1 } +in.disp2: { folder: examples/PACKAGES/phonon/3-3D-FCC-Cu-EAM, status: "failed, unknown command, package not installed, ERROR: Unknown command: 1 (src/input.cpp:314)", walltime: -1 } +in.dos: { folder: examples/PACKAGES/phonon/3-3D-FCC-Cu-EAM, status: "skipped", walltime: -2 } +in.Ana: { folder: examples/PACKAGES/phonon/1-1D-mono, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 9.0, walltime_norm: 1.5 } +in.disp: { folder: examples/PACKAGES/phonon/1-1D-mono, status: "failed, unknown command, package not installed, ERROR: Unknown command: 1 (src/input.cpp:314)", walltime: -1 } +in.Ana: { folder: examples/PACKAGES/phonon/2-1D-diatomic, status: "completed, thermo checks passed", walltime: 24.0, walltime_norm: 4.0 } +in.disp: { folder: examples/PACKAGES/phonon/2-1D-diatomic, status: "failed, unknown command, package not installed, ERROR: Unknown command: 10 (src/input.cpp:314)", walltime: -1 } +in.disp: { folder: examples/PACKAGES/phonon/4-Graphene, status: "failed, unknown command, package not installed, ERROR: Unknown command: 100 (src/input.cpp:314)", walltime: -1 } +in.graphene: { folder: examples/PACKAGES/phonon/4-Graphene, status: "failed, no Total wall time in the output.", walltime: -1 } +in.dpde-shardlow: { folder: examples/PACKAGES/dpd-react/dpde-shardlow, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } +in.dpde-vv: { folder: examples/PACKAGES/dpd-react/dpde-vv, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 18.0, walltime_norm: 3.0 } +in.dpd-shardlow: { folder: examples/PACKAGES/dpd-react/dpd-shardlow, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } +in.dpd-vv: { folder: examples/PACKAGES/dpd-react/dpd-vv, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 14.0, walltime_norm: 2.3333333333333335 } +in.dpdp-shardlow: { folder: examples/PACKAGES/dpd-react/dpdp-shardlow, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } +in.multi-lucy: { folder: examples/PACKAGES/dpd-react/multi-lucy, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 2.0, walltime_norm: 0.3333333333333333 } +in.dpdh-shardlow: { folder: examples/PACKAGES/dpd-react/dpdh-shardlow, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 4.0, walltime_norm: 0.6666666666666666 } +in.dpdrx-shardlow: { folder: examples/PACKAGES/dpd-react/dpdrx-shardlow, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } +in.GD: { folder: examples/PACKAGES/flow_gauss, status: "completed, thermo checks passed", walltime: 2.0, walltime_norm: 0.3333333333333333 } +in.basal: { folder: examples/PACKAGES/basal, status: "failed, no Total wall time in the output.", walltime: -1 } +in.cascade_AlCu: { folder: examples/PACKAGES/electron_stopping, status: "failed, ERROR: Must set 'extscalar' when setting 'scalar_flag' for fix electron/stopping/fit. Contact the developer. (src/fix.cpp:135).", walltime: -1 } +in.cascade_SiSi: { folder: examples/PACKAGES/electron_stopping, status: "failed, ERROR: Must set 'extscalar' when setting 'scalar_flag' for fix electron/stopping/fit. Contact the developer. (src/fix.cpp:135).", walltime: -1 } +in.elstop: { folder: examples/PACKAGES/electron_stopping, status: "completed, thermo checks passed", walltime: 33.0, walltime_norm: 5.5 } +in.elstop.only: { folder: examples/PACKAGES/electron_stopping, status: "completed, thermo checks passed", walltime: 3.0, walltime_norm: 0.5 } +in.chreg-acid: { folder: examples/PACKAGES/charge_regulation, status: "completed, 1 rel thermo checks failed", walltime: 2.0, walltime_norm: 0.3333333333333333 } +in.chreg-acid-real: { folder: examples/PACKAGES/charge_regulation, status: "completed, 1 rel thermo checks failed", walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.chreg-polymer: { folder: examples/PACKAGES/charge_regulation, status: "completed, 1 rel thermo checks failed", walltime: 2.0, walltime_norm: 0.3333333333333333 } +in.adatom: { folder: examples/PACKAGES/agni, status: "completed, thermo checks passed", walltime: 27.0, walltime_norm: 4.5 } +in.vacancy: { folder: examples/PACKAGES/agni, status: "completed, thermo checks passed", walltime: 4.0, walltime_norm: 0.6666666666666666 } +in.bucky-plus-cnt: { folder: examples/PACKAGES/imd, status: "skipped", walltime: -2 } +in.bucky-plus-cnt-gpu: { folder: examples/PACKAGES/imd, status: "skipped", walltime: -2 } +in.deca-ala-solv-filter_imd: { folder: examples/PACKAGES/imd, status: "skipped", walltime: -2 } +in.deca-ala-solv_imd: { folder: examples/PACKAGES/imd, status: "skipped", walltime: -2 } +in.deca-ala_imd: { folder: examples/PACKAGES/imd, status: "skipped", walltime: -2 } +in.deca-ala_imd-gpu: { folder: examples/PACKAGES/imd, status: "skipped", walltime: -2 } +in.melt_imd: { folder: examples/PACKAGES/imd, status: "skipped", walltime: -2 } +in.melt_imd-gpu: { folder: examples/PACKAGES/imd, status: "skipped", walltime: -2 } +in.first: { folder: examples/PACKAGES/adios/rerun, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized dump style 'custom/adios' is part of the ADIOS package which is not enabled in this LAMMPS binary. (src/output.cpp:776)", walltime: -1 } +in.read_dump: { folder: examples/PACKAGES/adios/rerun, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized reader style 'adios' is part of the ADIOS package which is not enabled in this LAMMPS binary. (src/read_dump.cpp:236)", walltime: -1 } +in.rerun: { folder: examples/PACKAGES/adios/rerun, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized reader style 'adios' is part of the ADIOS package which is not enabled in this LAMMPS binary. (src/read_dump.cpp:236)", walltime: -1 } +in.adios_balance: { folder: examples/PACKAGES/adios/balance, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized dump style 'custom/adios' is part of the ADIOS package which is not enabled in this LAMMPS binary. (src/output.cpp:776)", walltime: -1 } +in.adios_balance2: { folder: examples/PACKAGES/adios/balance, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized reader style 'adios' is part of the ADIOS package which is not enabled in this LAMMPS binary. (src/read_dump.cpp:236)", walltime: -1 } +in.bcc0: { folder: examples/PACKAGES/mgpt, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized pair style 'mgpt' is part of the MGPT package which is not enabled in this LAMMPS binary. (src/force.cpp:275)", walltime: -1 } +in.vac0-bcc: { folder: examples/PACKAGES/mgpt, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized pair style 'mgpt' is part of the MGPT package which is not enabled in this LAMMPS binary. (src/force.cpp:275)", walltime: -1 } +in.vacmin-bcc: { folder: examples/PACKAGES/mgpt, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized pair style 'mgpt' is part of the MGPT package which is not enabled in this LAMMPS binary. (src/force.cpp:275)", walltime: -1 } +in.vtk: { folder: examples/PACKAGES/vtk, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized dump style 'vtk' is part of the VTK package which is not enabled in this LAMMPS binary. (src/output.cpp:776)", walltime: -1 } +in.vtp: { folder: examples/PACKAGES/vtk, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized dump style 'vtk' is part of the VTK package which is not enabled in this LAMMPS binary. (src/output.cpp:776)", walltime: -1 } +in.dpdext: { folder: examples/PACKAGES/dpd-basic/dpdext, status: "completed, 2 rel thermo checks failed", walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.dpd: { folder: examples/PACKAGES/dpd-basic/dpd, status: "completed, 2 rel thermo checks failed", walltime: 0.0, walltime_norm: 0.0 } +in.dpdext_tstat: { folder: examples/PACKAGES/dpd-basic/dpdext_tstat, status: "completed, thermo checks passed", walltime: 30.0, walltime_norm: 5.0 } +in.dpd_tstat: { folder: examples/PACKAGES/dpd-basic/dpd_tstat, status: "completed, thermo checks passed", walltime: 11.0, walltime_norm: 1.8333333333333333 } +in.dpd_coul_slater_long: { folder: examples/PACKAGES/dpd-basic/dpd_coul_slater_long, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 2.0, walltime_norm: 0.3333333333333333 } +in.piston: { folder: examples/PACKAGES/electrode/piston, status: "failed, no Total wall time in the output.", walltime: -1 } +in.cg: { folder: examples/PACKAGES/electrode/madelung, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } +in.eta: { folder: examples/PACKAGES/electrode/madelung, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.eta_cg: { folder: examples/PACKAGES/electrode/madelung, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.eta_mix: { folder: examples/PACKAGES/electrode/madelung, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.ewald-ew2d: { folder: examples/PACKAGES/electrode/madelung, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } +in.ewald-ew3dc: { folder: examples/PACKAGES/electrode/madelung, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } +in.ewald-ffield: { folder: examples/PACKAGES/electrode/madelung, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } +in.pppm-ew3dc: { folder: examples/PACKAGES/electrode/madelung, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } +in.pppm-ffield: { folder: examples/PACKAGES/electrode/madelung, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } +in.ffield: { folder: examples/PACKAGES/electrode/au-aq, status: "failed, no Total wall time in the output.", walltime: -1 } +in.tf: { folder: examples/PACKAGES/electrode/au-aq, status: "failed, no Total wall time in the output.", walltime: -1 } +in.conp: { folder: examples/PACKAGES/electrode/graph-il, status: "failed, no Total wall time in the output.", walltime: -1 } +in.conq: { folder: examples/PACKAGES/electrode/graph-il, status: "failed, no Total wall time in the output.", walltime: -1 } +in.conq2: { folder: examples/PACKAGES/electrode/graph-il, status: "failed, no Total wall time in the output.", walltime: -1 } +in.etypes: { folder: examples/PACKAGES/electrode/graph-il, status: "failed, no Total wall time in the output.", walltime: -1 } +in.ffield: { folder: examples/PACKAGES/electrode/graph-il, status: "failed, no Total wall time in the output.", walltime: -1 } +in.ramp: { folder: examples/PACKAGES/electrode/graph-il, status: "failed, no Total wall time in the output.", walltime: -1 } +in.thermo: { folder: examples/PACKAGES/electrode/graph-il, status: "failed, no Total wall time in the output.", walltime: -1 } +in.planar-ewald-ew2d: { folder: examples/PACKAGES/electrode/planar, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.planar-ewald-ew3dc: { folder: examples/PACKAGES/electrode/planar, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.planar-ewald-ffield: { folder: examples/PACKAGES/electrode/planar, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.planar-pppm-ew3dc: { folder: examples/PACKAGES/electrode/planar, status: "completed, thermo checks passed", walltime: 3.0, walltime_norm: 0.5 } +in.planar-pppm-ffield: { folder: examples/PACKAGES/electrode/planar, status: "completed, thermo checks passed", walltime: 4.0, walltime_norm: 0.6666666666666666 } +in.convective_pulse: { folder: examples/PACKAGES/atc/drift_diffusion, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.ddm_schrodinger: { folder: examples/PACKAGES/atc/drift_diffusion, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.finite_well: { folder: examples/PACKAGES/atc/drift_diffusion, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.no_atoms_ddm: { folder: examples/PACKAGES/atc/drift_diffusion, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.null_material_ddm: { folder: examples/PACKAGES/atc/drift_diffusion, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.poisson1d_noatoms: { folder: examples/PACKAGES/atc/drift_diffusion, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.poisson2d_noatoms: { folder: examples/PACKAGES/atc/drift_diffusion, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.schrodinger-poisson2d_Jconstraint: { folder: examples/PACKAGES/atc/drift_diffusion, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.schrodinger-poisson2d_convective: { folder: examples/PACKAGES/atc/drift_diffusion, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.schrodinger-poisson2d_noatoms: { folder: examples/PACKAGES/atc/drift_diffusion, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.cb_biaxial: { folder: examples/PACKAGES/atc/cauchy_born, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.cb_shear: { folder: examples/PACKAGES/atc/cauchy_born, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.cb_unistrain: { folder: examples/PACKAGES/atc/cauchy_born, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.cb_unistrain_eam: { folder: examples/PACKAGES/atc/cauchy_born, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.cb_unistrain_eam_linear: { folder: examples/PACKAGES/atc/cauchy_born, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.cb_unistrain_linear: { folder: examples/PACKAGES/atc/cauchy_born, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.cb_volumetric: { folder: examples/PACKAGES/atc/cauchy_born, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.flying_cube: { folder: examples/PACKAGES/atc/cauchy_born, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.ftcb_constV: { folder: examples/PACKAGES/atc/cauchy_born, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.read_xref: { folder: examples/PACKAGES/atc/cauchy_born, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.consistency: { folder: examples/PACKAGES/atc/hardy, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.eam_kernel_convergence: { folder: examples/PACKAGES/atc/hardy, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.eam_unistrain_cell: { folder: examples/PACKAGES/atc/hardy, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.eam_unistrain_mesh: { folder: examples/PACKAGES/atc/hardy, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.eam_unistrain_qcylinder: { folder: examples/PACKAGES/atc/hardy, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.eam_unistrain_qsphere: { folder: examples/PACKAGES/atc/hardy, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.eam_unistrain_step: { folder: examples/PACKAGES/atc/hardy, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.eam_volume_stretch: { folder: examples/PACKAGES/atc/hardy, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.eshelby_static: { folder: examples/PACKAGES/atc/hardy, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.nvt: { folder: examples/PACKAGES/atc/hardy, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.bar1d_fluids: { folder: examples/PACKAGES/atc/fluids, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.concentration: { folder: examples/PACKAGES/atc/fluids, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.conducting_interface: { folder: examples/PACKAGES/atc/fluids, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.dielectric_interface: { folder: examples/PACKAGES/atc/fluids, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.double_layer: { folder: examples/PACKAGES/atc/fluids, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.liquid_electrostatic: { folder: examples/PACKAGES/atc/fluids, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.opp_force: { folder: examples/PACKAGES/atc/fluids, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.poisson: { folder: examples/PACKAGES/atc/fluids, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.shear_flow: { folder: examples/PACKAGES/atc/fluids, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.shear_no_atoms: { folder: examples/PACKAGES/atc/fluids, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.harmonic_bonds: { folder: examples/PACKAGES/atc/molecule, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.polarize: { folder: examples/PACKAGES/atc/molecule, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.quartic_bonds: { folder: examples/PACKAGES/atc/molecule, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.water: { folder: examples/PACKAGES/atc/molecule, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.bar1d: { folder: examples/PACKAGES/atc/thermal, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.bar1d_all_atoms: { folder: examples/PACKAGES/atc/thermal, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.bar1d_combined: { folder: examples/PACKAGES/atc/thermal, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.bar1d_flux: { folder: examples/PACKAGES/atc/thermal, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.bar1d_frac_step: { folder: examples/PACKAGES/atc/thermal, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.bar1d_hoover: { folder: examples/PACKAGES/atc/thermal, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.bar1d_interpolate: { folder: examples/PACKAGES/atc/thermal, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.bar1d_lumped: { folder: examples/PACKAGES/atc/thermal, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.no_atoms: { folder: examples/PACKAGES/atc/thermal, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.gaussianIC1d_hex: { folder: examples/PACKAGES/atc/mesh, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.gaussianIC2d_hex: { folder: examples/PACKAGES/atc/mesh, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.gaussianIC2d_hex20_uniform: { folder: examples/PACKAGES/atc/mesh, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.gaussianIC2d_hex27_uniform: { folder: examples/PACKAGES/atc/mesh, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.gaussianIC2d_tet: { folder: examples/PACKAGES/atc/mesh, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.kernel2d_hex: { folder: examples/PACKAGES/atc/mesh, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.kernel2d_tet: { folder: examples/PACKAGES/atc/mesh, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.mesh2d_tet: { folder: examples/PACKAGES/atc/mesh, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.semicircle: { folder: examples/PACKAGES/atc/mesh, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.bar1d: { folder: examples/PACKAGES/atc/elastic, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.bar1d_damped: { folder: examples/PACKAGES/atc/elastic, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.bar1d_flux: { folder: examples/PACKAGES/atc/elastic, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.bar1d_frac_step: { folder: examples/PACKAGES/atc/elastic, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.bar1d_ghost_flux: { folder: examples/PACKAGES/atc/elastic, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.bar1d_thermo_elastic: { folder: examples/PACKAGES/atc/elastic, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.eam_energy: { folder: examples/PACKAGES/atc/elastic, status: "failed, no Total wall time in the output.", walltime: -1 } +in.electron_density: { folder: examples/PACKAGES/atc/elastic, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.no_atoms: { folder: examples/PACKAGES/atc/elastic, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.no_atoms_cb: { folder: examples/PACKAGES/atc/elastic, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.no_atoms_cb_linear: { folder: examples/PACKAGES/atc/elastic, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.bar1d_ttm: { folder: examples/PACKAGES/atc/two_temperature, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.cutout: { folder: examples/PACKAGES/atc/two_temperature, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.gaussianIC_ttm: { folder: examples/PACKAGES/atc/two_temperature, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.no_atoms: { folder: examples/PACKAGES/atc/two_temperature, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.restart: { folder: examples/PACKAGES/atc/two_temperature, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.uniform_exchange: { folder: examples/PACKAGES/atc/two_temperature, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.uniform_heating: { folder: examples/PACKAGES/atc/two_temperature, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.pits: { folder: examples/PACKAGES/latboltz/pit_geometry, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'lb/fluid' is part of the LATBOLTZ package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.polymer: { folder: examples/PACKAGES/latboltz/polymer, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'lb/fluid' is part of the LATBOLTZ package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.confined_colloids: { folder: examples/PACKAGES/latboltz/confined_colloid, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'lb/fluid' is part of the LATBOLTZ package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.trapnewsphere: { folder: examples/PACKAGES/latboltz/diffusingsphere, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'lb/fluid' is part of the LATBOLTZ package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.translocation: { folder: examples/PACKAGES/latboltz/translocation, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'lb/fluid' is part of the LATBOLTZ package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.toycar: { folder: examples/PACKAGES/latboltz/toycar, status: "failed, no Total wall time in the output.", walltime: -1 } +in.microrheology: { folder: examples/PACKAGES/latboltz/microrheology, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'lb/fluid' is part of the LATBOLTZ package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.dragtest: { folder: examples/PACKAGES/latboltz/dragforce, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'lb/fluid' is part of the LATBOLTZ package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.planewall: { folder: examples/PACKAGES/latboltz/planewall, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'lb/fluid' is part of the LATBOLTZ package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.compute: { folder: examples/PACKAGES/pace/compute, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.pace.product: { folder: examples/PACKAGES/pace, status: "completed, thermo checks passed", walltime: 16.0, walltime_norm: 2.6666666666666665 } +in.pace.recursive: { folder: examples/PACKAGES/pace, status: "completed, thermo checks passed", walltime: 12.0, walltime_norm: 2.0 } +in.addtorque: { folder: examples/PACKAGES/addtorque, status: "failed, no Total wall time in the output.", walltime: -1 } +in.cnp: { folder: examples/PACKAGES/cnp, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 29.0, walltime_norm: 4.833333333333333 } +in.CH4fc.ang: { folder: examples/PACKAGES/eff/fixed-core/CH4, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 5.0, walltime_norm: 0.8333333333333334 } +in.CH4fc.bohr: { folder: examples/PACKAGES/eff/fixed-core/CH4, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } +in.CH4fc.spe.ang: { folder: examples/PACKAGES/eff/fixed-core/CH4, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } +in.CH4fc.spe.bohr: { folder: examples/PACKAGES/eff/fixed-core/CH4, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } +in.C2H6fc.ang: { folder: examples/PACKAGES/eff/fixed-core/C2H6, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 2.0, walltime_norm: 0.3333333333333333 } +in.C2H6fc.bohr: { folder: examples/PACKAGES/eff/fixed-core/C2H6, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } +in.ch4.dynamics: { folder: examples/PACKAGES/eff/CH4, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.ch4.min: { folder: examples/PACKAGES/eff/CH4, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.ch4_ionized.dynamics: { folder: examples/PACKAGES/eff/CH4, status: "completed, thermo checks passed", walltime: 16.0, walltime_norm: 2.6666666666666665 } +in.Be-solid.spe: { folder: examples/PACKAGES/eff/Be-solid, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 14.0, walltime_norm: 2.3333333333333335 } +in.adamantane_ionized.nve: { folder: examples/PACKAGES/eff/Auger-Adamantane, status: "failed, ERROR: Lost atoms: original 101 current 100 (src/thermo.cpp:494).", walltime: -1 } +in.SiH4: { folder: examples/PACKAGES/eff/ECP/SiH4, status: "completed, error parsing log.lammps into YAML", walltime: 0.0, walltime_norm: 0.0 } +in.SiH4.ang: { folder: examples/PACKAGES/eff/ECP/SiH4, status: "completed, error parsing log.lammps into YAML", walltime: 0.0, walltime_norm: 0.0 } +in.Si2H6: { folder: examples/PACKAGES/eff/ECP/Si2H6, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.Si2H6.ang: { folder: examples/PACKAGES/eff/ECP/Si2H6, status: "completed, thermo checks passed", walltime: 4.0, walltime_norm: 0.6666666666666666 } +in.SiC: { folder: examples/PACKAGES/eff/ECP/SiC/bulk, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 31.0, walltime_norm: 5.166666666666667 } +in.h2bulk.npt: { folder: examples/PACKAGES/eff/H_plasma, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 47.0, walltime_norm: 7.833333333333333 } +in.h2bulk.nve: { folder: examples/PACKAGES/eff/H_plasma, status: "failed, no Total wall time in the output.", walltime: -1 } +in.h2bulk.nve.ang: { folder: examples/PACKAGES/eff/H_plasma, status: "failed, no Total wall time in the output.", walltime: -1 } +in.Li-dendritic.min: { folder: examples/PACKAGES/eff/Li-dendritic, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 35.0, walltime_norm: 5.833333333333333 } +in.Li-dendritic.nvt: { folder: examples/PACKAGES/eff/Li-dendritic, status: "failed, no Total wall time in the output.", walltime: -1 } +in.Li.ang: { folder: examples/PACKAGES/eff/Li-solid, status: "failed, no Total wall time in the output.", walltime: -1 } +in.Li.bohr: { folder: examples/PACKAGES/eff/Li-solid, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 53.0, walltime_norm: 8.833333333333334 } +in.h2: { folder: examples/PACKAGES/eff/H2, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 4.0, walltime_norm: 0.6666666666666666 } +in.h_atom.spe.ang: { folder: examples/PACKAGES/eff/H, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } +in.h_atom.spe.bohr: { folder: examples/PACKAGES/eff/H, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } +in.npt_biaxial: { folder: examples/PACKAGES/uef/npt_biaxial, status: "completed, thermo checks passed", walltime: 3.0, walltime_norm: 0.5 } +in.nvt_uniaxial: { folder: examples/PACKAGES/uef/nvt_uniaxial, status: "completed, thermo checks passed", walltime: 3.0, walltime_norm: 0.5 } +in.crystal: { folder: examples/PACKAGES/rhok, status: "completed, 2 rel thermo checks failed", walltime: 24.0, walltime_norm: 4.0 } +in.pinning: { folder: examples/PACKAGES/rhok, status: "failed, ERROR: Cannot open file data.halfhalf: No such file or directory (src/read_data.cpp:367).", walltime: -1 } +in.setup: { folder: examples/PACKAGES/rhok, status: "completed, 2 rel thermo checks failed", walltime: 17.0, walltime_norm: 2.8333333333333335 } +in.peptide-colvars: { folder: examples/PACKAGES/colvars, status: "completed, error parsing log.lammps into YAML", walltime: 4.0, walltime_norm: 0.6666666666666666 } +in.peptide-colvars2: { folder: examples/PACKAGES/colvars, status: "completed, error parsing log.lammps into YAML", walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.peptide-spring: { folder: examples/PACKAGES/colvars, status: "completed, thermo checks passed", walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.peptide-spring2: { folder: examples/PACKAGES/colvars, status: "completed, thermo checks passed", walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.hdnnp: { folder: examples/PACKAGES/hdnnp, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized pair style 'hdnnp' is part of the ML-HDNNP package which is not enabled in this LAMMPS binary. (src/force.cpp:275)", walltime: -1 } +in.hybrid: { folder: examples/PACKAGES/hdnnp, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized pair style 'hdnnp' is part of the ML-HDNNP package which is not enabled in this LAMMPS binary. (src/force.cpp:275)", walltime: -1 } +in.edip-Si: { folder: examples/PACKAGES/edip, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } +in.edip-Si-multi: { folder: examples/PACKAGES/edip, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } +in.edip-SiC: { folder: examples/PACKAGES/edip, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } +in.large_nylon_melt: { folder: examples/PACKAGES/reaction/nylon,6-6_melt, status: "failed, no Total wall time in the output.", walltime: -1 } +in.tiny_polystyrene.stabilized: { folder: examples/PACKAGES/reaction/tiny_polystyrene, status: "completed, 2 rel thermo checks failed", walltime: 18.0, walltime_norm: 3.0 } +in.tiny_epoxy.stabilized: { folder: examples/PACKAGES/reaction/tiny_epoxy, status: "completed, 1 rel thermo checks failed", walltime: 0.0, walltime_norm: 0.0 } +in.grow_styrene: { folder: examples/PACKAGES/reaction/create_atoms_polystyrene, status: "completed, 2 rel thermo checks failed", walltime: 7.0, walltime_norm: 1.1666666666666667 } +in.tiny_nylon.stabilized: { folder: examples/PACKAGES/reaction/tiny_nylon, status: "failed, unknown command, package not installed, ERROR: Unknown command: react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map rescale_charges yes (src/input.cpp:314)", walltime: -1 } +in.tiny_nylon.stabilized_variable_probability: { folder: examples/PACKAGES/reaction/tiny_nylon, status: "completed, 2 rel thermo checks failed", walltime: 0.0, walltime_norm: 0.0 } +in.tiny_nylon.unstabilized: { folder: examples/PACKAGES/reaction/tiny_nylon, status: "completed, 2 rel thermo checks failed", walltime: 0.0, walltime_norm: 0.0 } +in.BulkNi: { folder: examples/PACKAGES/diffraction, status: "failed, no Total wall time in the output.", walltime: -1 } +in.tdpd: { folder: examples/PACKAGES/dpd-meso/tdpd, status: "failed, no Total wall time in the output.", walltime: -1 } +in.tdpd-region: { folder: examples/PACKAGES/dpd-meso/tdpd, status: "failed, no Total wall time in the output.", walltime: -1 } +in.mdpd: { folder: examples/PACKAGES/dpd-meso/mdpd, status: "failed, no Total wall time in the output.", walltime: -1 } +in.edpd: { folder: examples/PACKAGES/dpd-meso/edpd, status: "failed, no Total wall time in the output.", walltime: -1 } +in.edpd-region: { folder: examples/PACKAGES/dpd-meso/edpd, status: "failed, no Total wall time in the output.", walltime: -1 } +in.cylinder: { folder: examples/PACKAGES/stressprofile, status: "completed, thermo checks passed", walltime: 4.0, walltime_norm: 0.6666666666666666 } +in.flat: { folder: examples/PACKAGES/stressprofile, status: "failed, ERROR: Illegal compute stress/cartesian command: missing argument(s) (src/EXTRA-COMPUTE/compute_stress_cartesian.cpp:65).", walltime: -1 } +in.sphere: { folder: examples/PACKAGES/stressprofile, status: "completed, thermo checks passed", walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.srp: { folder: examples/PACKAGES/srp, status: "completed, thermo checks passed", walltime: 6.0, walltime_norm: 1.0 } +in.scafacos: { folder: examples/PACKAGES/scafacos, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized kspace style 'scafacos' is part of the SCAFACOS package which is not enabled in this LAMMPS binary. (src/force.cpp:660)", walltime: -1 } +in.scafacos.cw.ewald: { folder: examples/PACKAGES/scafacos, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized kspace style 'scafacos' is part of the SCAFACOS package which is not enabled in this LAMMPS binary. (src/force.cpp:660)", walltime: -1 } +in.scafacos.cw.fmm: { folder: examples/PACKAGES/scafacos, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized kspace style 'scafacos' is part of the SCAFACOS package which is not enabled in this LAMMPS binary. (src/force.cpp:660)", walltime: -1 } +in.scafacos.cw.p2nfft: { folder: examples/PACKAGES/scafacos, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized kspace style 'scafacos' is part of the SCAFACOS package which is not enabled in this LAMMPS binary. (src/force.cpp:660)", walltime: -1 } +in.scafacos.cw.p3m: { folder: examples/PACKAGES/scafacos, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized kspace style 'scafacos' is part of the SCAFACOS package which is not enabled in this LAMMPS binary. (src/force.cpp:660)", walltime: -1 } +in.scafacos.ewald: { folder: examples/PACKAGES/scafacos, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized kspace style 'scafacos' is part of the SCAFACOS package which is not enabled in this LAMMPS binary. (src/force.cpp:660)", walltime: -1 } +in.scafacos.fmm: { folder: examples/PACKAGES/scafacos, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized kspace style 'scafacos' is part of the SCAFACOS package which is not enabled in this LAMMPS binary. (src/force.cpp:660)", walltime: -1 } +in.scafacos.hsph.direct: { folder: examples/PACKAGES/scafacos, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized kspace style 'scafacos' is part of the SCAFACOS package which is not enabled in this LAMMPS binary. (src/force.cpp:660)", walltime: -1 } +in.scafacos.hsph.fmm: { folder: examples/PACKAGES/scafacos, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized kspace style 'scafacos' is part of the SCAFACOS package which is not enabled in this LAMMPS binary. (src/force.cpp:660)", walltime: -1 } +in.scafacos.hsph.p2nfft: { folder: examples/PACKAGES/scafacos, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized kspace style 'scafacos' is part of the SCAFACOS package which is not enabled in this LAMMPS binary. (src/force.cpp:660)", walltime: -1 } +in.scafacos.p2nfft: { folder: examples/PACKAGES/scafacos, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized kspace style 'scafacos' is part of the SCAFACOS package which is not enabled in this LAMMPS binary. (src/force.cpp:660)", walltime: -1 } +in.scafacos.p3m: { folder: examples/PACKAGES/scafacos, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized kspace style 'scafacos' is part of the SCAFACOS package which is not enabled in this LAMMPS binary. (src/force.cpp:660)", walltime: -1 } +in.h_atom: { folder: examples/PACKAGES/awpmd, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized atom style 'wavepacket' is part of the AWPMD package which is not enabled in this LAMMPS binary. (src/atom.cpp:745)", walltime: -1 } +in.h_molecule: { folder: examples/PACKAGES/awpmd, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized atom style 'wavepacket' is part of the AWPMD package which is not enabled in this LAMMPS binary. (src/atom.cpp:745)", walltime: -1 } +in.gold_gr: { folder: examples/PACKAGES/interlayer/saip_metal, status: "completed, thermo checks passed", walltime: 10.0, walltime_norm: 1.6666666666666667 } +in.atom-diffusion: { folder: examples/PACKAGES/interlayer/kolmogorov_crespi_z, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.bilayer-graphene: { folder: examples/PACKAGES/interlayer/kolmogorov_crespi_z, status: "completed, thermo checks passed", walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.gr_water: { folder: examples/PACKAGES/interlayer/aip_water_2dm, status: "completed, 2 rel thermo checks failed", walltime: 19.0, walltime_norm: 3.1666666666666665 } +in.gr_water.opt: { folder: examples/PACKAGES/interlayer/aip_water_2dm, status: "completed, 2 rel thermo checks failed", walltime: 10.0, walltime_norm: 1.6666666666666667 } +in.bilayer-graphene: { folder: examples/PACKAGES/interlayer/kolmogorov_crespi_full, status: "failed, no Total wall time in the output.", walltime: -1 } +in.CH_drip: { folder: examples/PACKAGES/interlayer/drip, status: "completed, 1 rel thermo checks failed", walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.C_drip: { folder: examples/PACKAGES/interlayer/drip, status: "completed, thermo checks passed", walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.mos2: { folder: examples/PACKAGES/interlayer/ilp_tmds, status: "completed, 1 rel thermo checks failed", walltime: 56.0, walltime_norm: 9.333333333333334 } +in.bilayer-graphene: { folder: examples/PACKAGES/interlayer/ilp_graphene_hbn, status: "failed, no Total wall time in the output.", walltime: -1 } +in.bilayer-hBN: { folder: examples/PACKAGES/interlayer/ilp_graphene_hbn, status: "failed, no Total wall time in the output.", walltime: -1 } +in.grhBN: { folder: examples/PACKAGES/interlayer/ilp_graphene_hbn, status: "failed, no Total wall time in the output.", walltime: -1 } +in.ilp_graphene_hbn: { folder: examples/PACKAGES/interlayer/ilp_graphene_hbn, status: "failed, no Total wall time in the output.", walltime: -1 } +in.smatbAgCuPancake: { folder: examples/PACKAGES/smtbq, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } +in.smatbBulkFCC: { folder: examples/PACKAGES/smtbq, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } +in.smtbq.Al: { folder: examples/PACKAGES/smtbq, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 3.0, walltime_norm: 0.5 } +in.smtbq.Al2O3: { folder: examples/PACKAGES/smtbq, status: "failed, no Total wall time in the output.", walltime: -1 } +in.smtbq.TiO2: { folder: examples/PACKAGES/smtbq, status: "failed, no Total wall time in the output.", walltime: -1 } +in.slater: { folder: examples/PACKAGES/slater, status: "failed, no Total wall time in the output.", walltime: -1 } +in.slcsa: { folder: examples/PACKAGES/sna_nnn_slcsa, status: "completed, error parsing log.lammps into YAML", walltime: 42.0, walltime_norm: 7.0 } +in.orient_eco: { folder: examples/PACKAGES/orient_eco, status: "failed, no Total wall time in the output.", walltime: -1 } +in.entropy: { folder: examples/PACKAGES/entropy, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 13.0, walltime_norm: 2.1666666666666665 } +in.bpti: { folder: examples/PACKAGES/filter_corotate, status: "completed, error parsing log.lammps into YAML", walltime: 24.0, walltime_norm: 4.0 } +in.peptide: { folder: examples/PACKAGES/filter_corotate, status: "failed, no Total wall time in the output.", walltime: -1 } +in.graphene: { folder: examples/PACKAGES/ipi, status: "failed, no Total wall time in the output.", walltime: -1 } +in.gREM-npt: { folder: examples/PACKAGES/grem/lj-single, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } +in.gREM-nvt: { folder: examples/PACKAGES/grem/lj-single, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } +in.gREM: { folder: examples/PACKAGES/grem/lj-6rep, status: "failed, ERROR: Cannot open file restart_file: No such file or directory (src/read_data.cpp:367).", walltime: -1 } +in.gREM-temper: { folder: examples/PACKAGES/grem/lj-temper, status: "failed, ERROR: World variable count doesn't match # of partitions (src/variable.cpp:255).", walltime: -1 } +in.compute_stress_mop: { folder: examples/PACKAGES/mop, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.fix_wall: { folder: examples/PACKAGES/ees, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.fix_wall_region: { folder: examples/PACKAGES/ees, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.ti_spring: { folder: examples/PACKAGES/ti, status: "failed, no Total wall time in the output.", walltime: -1 } +in.extep-bn: { folder: examples/PACKAGES/extep, status: "completed, 3 rel thermo checks failed", walltime: 0.0, walltime_norm: 0.0 } +in.toluene.lang: { folder: examples/PACKAGES/drude/toluene, status: "failed, no Total wall time in the output.", walltime: -1 } +in.toluene.nh: { folder: examples/PACKAGES/drude/toluene, status: "failed, no Total wall time in the output.", walltime: -1 } +in.butane.lang: { folder: examples/PACKAGES/drude/butane, status: "completed, 3 rel thermo checks failed", walltime: 50.0, walltime_norm: 8.333333333333334 } +in.butane.nh: { folder: examples/PACKAGES/drude/butane, status: "completed, 5 rel thermo checks failed", walltime: 49.0, walltime_norm: 8.166666666666666 } +in.butane.tgnh: { folder: examples/PACKAGES/drude/butane, status: "completed, 4 rel thermo checks failed", walltime: 49.0, walltime_norm: 8.166666666666666 } +in.swm4-ndp.lang: { folder: examples/PACKAGES/drude/swm4-ndp, status: "failed, no Total wall time in the output.", walltime: -1 } +in.swm4-ndp.nh: { folder: examples/PACKAGES/drude/swm4-ndp, status: "completed, 5 rel thermo checks failed", walltime: 55.0, walltime_norm: 9.166666666666666 } +in.ethylene_glycol: { folder: examples/PACKAGES/drude/ethylene_glycol, status: "completed, 4 rel thermo checks failed", walltime: 25.0, walltime_norm: 4.166666666666667 } +in.ethanol.lang: { folder: examples/PACKAGES/drude/ethanol, status: "completed, 5 rel thermo checks failed", walltime: 43.0, walltime_norm: 7.166666666666667 } +in.ethanol.nh: { folder: examples/PACKAGES/drude/ethanol, status: "completed, 5 rel thermo checks failed", walltime: 42.0, walltime_norm: 7.0 } +in.ethanol.tgnh: { folder: examples/PACKAGES/drude/ethanol, status: "completed, 5 rel thermo checks failed", walltime: 44.0, walltime_norm: 7.333333333333333 } +in.force: { folder: examples/PACKAGES/tally, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 2.0, walltime_norm: 0.3333333333333333 } +in.pe: { folder: examples/PACKAGES/tally, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 2.0, walltime_norm: 0.3333333333333333 } +in.stress: { folder: examples/PACKAGES/tally, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 2.0, walltime_norm: 0.3333333333333333 } +in.system: { folder: examples/PACKAGES/momb, status: "completed, thermo checks passed", walltime: 13.0, walltime_norm: 2.1666666666666665 } +in.momentum: { folder: examples/PACKAGES/momentum, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 41.0, walltime_norm: 6.833333333333333 } +in.alpha: { folder: examples/PACKAGES/meam_sw_spline/Ti, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.alpha_relaxation: { folder: examples/PACKAGES/meam_sw_spline/Ti, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.beta: { folder: examples/PACKAGES/meam_sw_spline/Ti, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.energy_conservation.meam.sw: { folder: examples/PACKAGES/meam_sw_spline/Ti, status: "failed, no Total wall time in the output.", walltime: -1 } +in.fcc: { folder: examples/PACKAGES/meam_sw_spline/Ti, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.hexagonal: { folder: examples/PACKAGES/meam_sw_spline/Ti, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.omega: { folder: examples/PACKAGES/meam_sw_spline/Ti, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.single_atom: { folder: examples/PACKAGES/meam_sw_spline/Ti, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.bcc: { folder: examples/PACKAGES/meam_sw_spline/Si, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.bcc_relax: { folder: examples/PACKAGES/meam_sw_spline/Si, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.dc: { folder: examples/PACKAGES/meam_sw_spline/Si, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.dc_relax: { folder: examples/PACKAGES/meam_sw_spline/Si, status: "completed, thermo checks passed", walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.energy_conservation.meam.sw: { folder: examples/PACKAGES/meam_sw_spline/Si, status: "completed, thermo checks passed", walltime: 11.0, walltime_norm: 1.8333333333333333 } +in.fcc: { folder: examples/PACKAGES/meam_sw_spline/Si, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.fcc_relax: { folder: examples/PACKAGES/meam_sw_spline/Si, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.hcp_relax: { folder: examples/PACKAGES/meam_sw_spline/Si, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.sc: { folder: examples/PACKAGES/meam_sw_spline/Si, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.sc_relax: { folder: examples/PACKAGES/meam_sw_spline/Si, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.single_atom: { folder: examples/PACKAGES/meam_sw_spline/Si, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.film_mesocnt: { folder: examples/PACKAGES/mesont, status: "failed, no Total wall time in the output.", walltime: -1 } +in.cauchystat: { folder: examples/PACKAGES/cauchy, status: "completed, 1 rel thermo checks failed", walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.rubber_strip_pull: { folder: examples/PACKAGES/machdyn/rubber_strip_pull, status: "completed, thermo checks passed", walltime: 2.0, walltime_norm: 0.3333333333333333 } +in.aluminum_strip_pull: { folder: examples/PACKAGES/machdyn/aluminum_strip_pull, status: "completed, thermo checks passed", walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.funnel_flow: { folder: examples/PACKAGES/machdyn/funnel_flow, status: "completed, thermo checks passed", walltime: 29.0, walltime_norm: 4.833333333333333 } +in.fluid_structure_interaction: { folder: examples/PACKAGES/machdyn/fluid_structure_interaction, status: "completed, thermo checks passed", walltime: 32.0, walltime_norm: 5.333333333333333 } +in.rubber_rings_3d: { folder: examples/PACKAGES/machdyn/rubber_rings_3d, status: "completed, thermo checks passed", walltime: 21.0, walltime_norm: 3.5 } +in.h2o-quantum: { folder: examples/PACKAGES/gle, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 13.0, walltime_norm: 2.1666666666666665 } +in.h2o-smart: { folder: examples/PACKAGES/gle, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 13.0, walltime_norm: 2.1666666666666665 } +in.pafi: { folder: examples/PACKAGES/pafi, status: "failed, no Total wall time in the output.", walltime: -1 } +in.scp: { folder: examples/PACKAGES/pimd/prot-hairpin, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 15.0, walltime_norm: 2.5 } +in.scp: { folder: examples/PACKAGES/pimd/para-h2, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 6.0, walltime_norm: 1.0 } +in.lmp: { folder: examples/PACKAGES/pimd/langevin_reduced_units, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } +in.langevin.metal: { folder: examples/PACKAGES/pimd/langevin_metal_units, status: "completed, 2 rel thermo checks failed", walltime: 0.0, walltime_norm: 0.0 } +in.pimd-langevin.metal: { folder: examples/PACKAGES/pimd/langevin_metal_units, status: "completed, 2 rel thermo checks failed", walltime: 0.0, walltime_norm: 0.0 } +in.rann: { folder: examples/PACKAGES/rann, status: "failed, no Total wall time in the output.", walltime: -1 } +in.msd.2d: { folder: examples/DIFFUSE, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 36.0, walltime_norm: 6.0 } +in.vacf.2d: { folder: examples/DIFFUSE, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 38.0, walltime_norm: 6.333333333333333 } +in.numdiff: { folder: examples/numdiff, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } +in.bpm.pour: { folder: examples/bpm/pour, status: "failed, no Total wall time in the output.", walltime: -1 } +in.bpm.impact.rotational: { folder: examples/bpm/impact, status: "failed, no Total wall time in the output.", walltime: -1 } +in.bpm.impact.spring: { folder: examples/bpm/impact, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 12.0, walltime_norm: 2.0 } +in.rheo.balloon: { folder: examples/rheo/balloon, status: "failed, no Total wall time in the output.", walltime: -1 } +in.rheo.oxidation: { folder: examples/rheo/oxidation, status: "failed, no Total wall time in the output.", walltime: -1 } +in.rheo.taylor.green: { folder: examples/rheo/taylor-green, status: "failed, no Total wall time in the output.", walltime: -1 } +in.rheo.ice.cubes: { folder: examples/rheo/ice-cubes, status: "failed, no Total wall time in the output.", walltime: -1 } +in.rheo.poiseuille: { folder: examples/rheo/poiseuille, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 29.0, walltime_norm: 4.833333333333333 } +in.rheo.dam.break: { folder: examples/rheo/dam-break, status: "failed, no Total wall time in the output.", walltime: -1 } +in.peptide: { folder: examples/peptide, status: "completed, error parsing log.lammps into YAML", walltime: 4.0, walltime_norm: 0.6666666666666666 } +in.coreshell: { folder: examples/coreshell, status: "completed, 9 rel thermo checks failed", walltime: 10.0, walltime_norm: 1.6666666666666667 } +in.coreshell.dsf: { folder: examples/coreshell, status: "completed, 8 rel thermo checks failed", walltime: 20.0, walltime_norm: 3.3333333333333335 } +in.coreshell.thermostats: { folder: examples/coreshell, status: "completed, 14 rel thermo checks failed", walltime: 14.0, walltime_norm: 2.3333333333333335 } +in.coreshell.wolf: { folder: examples/coreshell, status: "completed, 5 rel thermo checks failed", walltime: 22.0, walltime_norm: 3.6666666666666665 } +in.marble_race: { folder: examples/mesh, status: "failed, no Total wall time in the output.", walltime: -1 } +in.mesh_box: { folder: examples/mesh, status: "completed, thermo checks passed", walltime: 10.0, walltime_norm: 1.6666666666666667 } +in.abcfire: { folder: examples/fire, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.abcfire_mod: { folder: examples/fire, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.cg: { folder: examples/fire, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.fire: { folder: examples/fire, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.fire_mod: { folder: examples/fire, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.meam.abcfire: { folder: examples/fire, status: "completed, thermo checks passed", walltime: 44.0, walltime_norm: 7.333333333333333 } +in.meam.fire: { folder: examples/fire, status: "failed, no Total wall time in the output.", walltime: -1 } +in.neb.sivac.abcfire: { folder: examples/fire, status: "failed, ERROR: Cannot use NEB with a single replica (src/REPLICA/neb.cpp:141).", walltime: -1 } +in.neb.sivac.abcfire_mod: { folder: examples/fire, status: "failed, ERROR: Cannot use NEB with a single replica (src/REPLICA/neb.cpp:141).", walltime: -1 } +in.neb.sivac.fire: { folder: examples/fire, status: "failed, ERROR: Cannot use NEB with a single replica (src/REPLICA/neb.cpp:141).", walltime: -1 } +in.neb.sivac.fire_mod: { folder: examples/fire, status: "failed, ERROR: Cannot use NEB with a single replica (src/REPLICA/neb.cpp:141).", walltime: -1 } +in.neb.sivac.qm: { folder: examples/fire, status: "failed, ERROR: Cannot use NEB with a single replica (src/REPLICA/neb.cpp:141).", walltime: -1 } +in.bcc.orthog: { folder: examples/triclinic, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.bcc.primitive: { folder: examples/triclinic, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.data.general: { folder: examples/triclinic, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.fcc.orthog: { folder: examples/triclinic, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.fcc.primitive: { folder: examples/triclinic, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.hex.orthog: { folder: examples/triclinic, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.hex.primitive: { folder: examples/triclinic, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.sq2.orthog: { folder: examples/triclinic, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.sq2.primitive: { folder: examples/triclinic, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.tri.srd: { folder: examples/ASPHERE/tri, status: "failed, no Total wall time in the output.", walltime: -1 } +in.star: { folder: examples/ASPHERE/star, status: "completed, 3 rel thermo checks failed", walltime: 12.0, walltime_norm: 2.0 } +in.star.mp: { folder: examples/ASPHERE/star, status: "completed, 3 rel thermo checks failed", walltime: 12.0, walltime_norm: 2.0 } +in.box: { folder: examples/ASPHERE/box, status: "completed, 3 rel thermo checks failed", walltime: 18.0, walltime_norm: 3.0 } +in.box.mp: { folder: examples/ASPHERE/box, status: "completed, 3 rel thermo checks failed", walltime: 18.0, walltime_norm: 3.0 } +in.dimer: { folder: examples/ASPHERE/dimer, status: "completed, 3 rel thermo checks failed", walltime: 6.0, walltime_norm: 1.0 } +in.dimer.mp: { folder: examples/ASPHERE/dimer, status: "completed, 3 rel thermo checks failed", walltime: 16.0, walltime_norm: 2.6666666666666665 } +in.vesicle: { folder: examples/ASPHERE/vesicle, status: "completed, thermo checks passed", walltime: 10.0, walltime_norm: 1.6666666666666667 } +in.line: { folder: examples/ASPHERE/line, status: "failed, no Total wall time in the output.", walltime: -1 } +in.line.srd: { folder: examples/ASPHERE/line, status: "failed, no Total wall time in the output.", walltime: -1 } +in.poly: { folder: examples/ASPHERE/poly, status: "completed, thermo checks passed", walltime: 8.0, walltime_norm: 1.3333333333333333 } +in.poly.mp: { folder: examples/ASPHERE/poly, status: "completed, thermo checks passed", walltime: 9.0, walltime_norm: 1.5 } +in.flat_membrane: { folder: examples/ASPHERE/flat_membrane, status: "completed, 2 rel thermo checks failed", walltime: 7.0, walltime_norm: 1.1666666666666667 } +in.ellipsoid: { folder: examples/ASPHERE/ellipsoid, status: "completed, thermo checks passed", walltime: 9.0, walltime_norm: 1.5 } +in.ellipsoid.mp: { folder: examples/ASPHERE/ellipsoid, status: "completed, thermo checks passed", walltime: 9.0, walltime_norm: 1.5 } +in.ubiquitin: { folder: examples/amoeba, status: "completed, thermo checks passed", walltime: 13.0, walltime_norm: 2.1666666666666665 } +in.water_box.amoeba: { folder: examples/amoeba, status: "completed, thermo checks passed", walltime: 8.0, walltime_norm: 1.3333333333333333 } +in.water_box.hippo: { folder: examples/amoeba, status: "completed, thermo checks passed", walltime: 6.0, walltime_norm: 1.0 } +in.water_dimer.amoeba: { folder: examples/amoeba, status: "completed, 1 abs thermo checks failed", walltime: 0.0, walltime_norm: 0.0 } +in.water_dimer.hippo: { folder: examples/amoeba, status: "completed, 1 rel thermo checks failed", walltime: 0.0, walltime_norm: 0.0 } +in.water_hexamer.amoeba: { folder: examples/amoeba, status: "completed, 1 rel thermo checks failed", walltime: 0.0, walltime_norm: 0.0 } +in.water_hexamer.hippo: { folder: examples/amoeba, status: "completed, 1 rel thermo checks failed", walltime: 0.0, walltime_norm: 0.0 } +in.nb3b: { folder: examples/nb3b, status: "completed, thermo checks passed", walltime: 5.0, walltime_norm: 0.8333333333333334 } +in.nb3b.screened: { folder: examples/nb3b, status: "completed, thermo checks passed", walltime: 30.0, walltime_norm: 5.0 } +in.min: { folder: examples/min, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.min.box: { folder: examples/min, status: "completed, thermo checks passed", walltime: 2.0, walltime_norm: 0.3333333333333333 } +in.balance: { folder: examples/balance, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } +in.balance.bond.fast: { folder: examples/balance, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } +in.balance.bond.slow: { folder: examples/balance, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } +in.balance.clock.dynamic: { folder: examples/balance, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 17.0, walltime_norm: 2.8333333333333335 } +in.balance.clock.static: { folder: examples/balance, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 6.0, walltime_norm: 1.0 } +in.balance.group.dynamic: { folder: examples/balance, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 2.0, walltime_norm: 0.3333333333333333 } +in.balance.group.static: { folder: examples/balance, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 2.0, walltime_norm: 0.3333333333333333 } +in.balance.kspace: { folder: examples/balance, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 6.0, walltime_norm: 1.0 } +in.balance.neigh.dynamic: { folder: examples/balance, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 16.0, walltime_norm: 2.6666666666666665 } +in.balance.neigh.rcb: { folder: examples/balance, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 4.0, walltime_norm: 0.6666666666666666 } +in.balance.neigh.static: { folder: examples/balance, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 10.0, walltime_norm: 1.6666666666666667 } +in.balance.var.dynamic: { folder: examples/balance, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 16.0, walltime_norm: 2.6666666666666665 } +in.ch4: { folder: examples/QUANTUM/LATTE, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'mdi/qm' is part of the MDI package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.ch4.plugin: { folder: examples/QUANTUM/LATTE, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'mdi/qm' is part of the MDI package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.graphene: { folder: examples/QUANTUM/LATTE, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'mdi/qm' is part of the MDI package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.graphene.plugin: { folder: examples/QUANTUM/LATTE, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'mdi/qm' is part of the MDI package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.series: { folder: examples/QUANTUM/LATTE, status: "failed, unknown command, package not installed, ERROR: Unknown command: mdi connect (src/input.cpp:314)", walltime: -1 } +in.series.plugin: { folder: examples/QUANTUM/LATTE, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'mdi/qm' is part of the MDI package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.sucrose: { folder: examples/QUANTUM/LATTE, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'mdi/qm' is part of the MDI package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.sucrose.plugin: { folder: examples/QUANTUM/LATTE, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'mdi/qm' is part of the MDI package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.uo2: { folder: examples/QUANTUM/LATTE, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'mdi/qm' is part of the MDI package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.uo2.plugin: { folder: examples/QUANTUM/LATTE, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'mdi/qm' is part of the MDI package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.water: { folder: examples/QUANTUM/LATTE, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'mdi/qm' is part of the MDI package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.water.min: { folder: examples/QUANTUM/LATTE, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'mdi/qm' is part of the MDI package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.water.min.plugin: { folder: examples/QUANTUM/LATTE, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'mdi/qm' is part of the MDI package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.water.plugin: { folder: examples/QUANTUM/LATTE, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'mdi/qm' is part of the MDI package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.mixture.mm: { folder: examples/QUANTUM/PySCF, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } +in.mixture.qmmm: { folder: examples/QUANTUM/PySCF, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'mdi/qmmm' is part of the MDI package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.mixture.qmmm.plugin: { folder: examples/QUANTUM/PySCF, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'mdi/qmmm' is part of the MDI package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.water.qmmm: { folder: examples/QUANTUM/PySCF, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'mdi/qmmm' is part of the MDI package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.water.qmmm.plugin: { folder: examples/QUANTUM/PySCF, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'mdi/qmmm' is part of the MDI package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.series: { folder: examples/QUANTUM/NWChem, status: "failed, unknown command, package not installed, ERROR: Unknown command: mdi connect (src/input.cpp:314)", walltime: -1 } +in.series.plugin: { folder: examples/QUANTUM/NWChem, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'mdi/qm' is part of the MDI package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.water.mm: { folder: examples/QUANTUM/NWChem, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } +in.water.qmmm: { folder: examples/QUANTUM/NWChem, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'mdi/qmmm' is part of the MDI package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.water.qmmm.plugin: { folder: examples/QUANTUM/NWChem, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'mdi/qmmm' is part of the MDI package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.zeolite.mm: { folder: examples/QUANTUM/NWChem, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } +in.zeolite.qmmm: { folder: examples/QUANTUM/NWChem, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'mdi/qmmm' is part of the MDI package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.zeolite.qmmm.plugin: { folder: examples/QUANTUM/NWChem, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'mdi/qmmm' is part of the MDI package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } +in.wall.ccl: { folder: examples/wall, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.wall.diffusive: { folder: examples/wall, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.wall.flow: { folder: examples/wall, status: "completed, thermo checks passed", walltime: 6.0, walltime_norm: 1.0 } +in.wall.lepton: { folder: examples/wall, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.wall.maxwell: { folder: examples/wall, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.wall.specular: { folder: examples/wall, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.wall.table: { folder: examples/wall, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.meam: { folder: examples/meam, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.meam.shear: { folder: examples/meam, status: "completed, 3 rel thermo checks failed", walltime: 31.0, walltime_norm: 5.166666666666667 } +in.msmeam: { folder: examples/meam/msmeam, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.hugoniostat: { folder: examples/hugoniostat, status: "completed, thermo checks passed", walltime: 10.0, walltime_norm: 1.6666666666666667 } +in.comb.Cu: { folder: examples/comb, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.comb.Cu2O.elastic: { folder: examples/comb, status: "completed, thermo checks passed", walltime: 21.0, walltime_norm: 3.5 } +in.comb.HfO2: { folder: examples/comb, status: "completed, thermo checks passed", walltime: 4.0, walltime_norm: 0.6666666666666666 } +in.comb.Si: { folder: examples/comb, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.comb.Si.elastic: { folder: examples/comb, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.comb3: { folder: examples/comb, status: "completed, thermo checks passed", walltime: 11.0, walltime_norm: 1.8333333333333333 } +in.tad: { folder: examples/tad, status: "failed, ERROR: Cannot use TAD with a single replica for NEB (src/REPLICA/tad.cpp:79).", walltime: -1 } +in.controller.temp: { folder: examples/controller, status: "completed, thermo checks passed", walltime: 6.0, walltime_norm: 1.0 } +in.controller.wall: { folder: examples/controller, status: "completed, thermo checks passed", walltime: 19.0, walltime_norm: 3.1666666666666665 } +in.reaxff.rdx: { folder: examples/reaxff, status: "completed, 3 rel thermo checks failed", walltime: 0.0, walltime_norm: 0.0 } +in.reaxff.rdx-shielded: { folder: examples/reaxff, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.reaxff.tatb: { folder: examples/reaxff, status: "completed, 2 rel thermo checks failed", walltime: 2.0, walltime_norm: 0.3333333333333333 } +in.reaxff.tatb-shielded: { folder: examples/reaxff, status: "completed, 2 rel thermo checks failed", walltime: 2.0, walltime_norm: 0.3333333333333333 } +in.ci-reax.CH: { folder: examples/reaxff/ci-reaxFF, status: "completed, thermo checks passed", walltime: 13.0, walltime_norm: 2.1666666666666665 } +in.reaxff.hns: { folder: examples/reaxff/HNS, status: "completed, thermo checks passed", walltime: 20.0, walltime_norm: 3.3333333333333335 } +in.VOH: { folder: examples/reaxff/VOH, status: "completed, 2 rel thermo checks failed", walltime: 2.0, walltime_norm: 0.3333333333333333 } +in.water.acks2: { folder: examples/reaxff/water, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 13.0, walltime_norm: 2.1666666666666665 } +in.water.acks2.field: { folder: examples/reaxff/water, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 17.0, walltime_norm: 2.8333333333333335 } +in.water.qeq: { folder: examples/reaxff/water, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 6.0, walltime_norm: 1.0 } +in.water.qeq.field: { folder: examples/reaxff/water, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 5.0, walltime_norm: 0.8333333333333334 } +in.ZnOH2: { folder: examples/reaxff/ZnOH2, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.FC: { folder: examples/reaxff/FC, status: "completed, thermo checks passed", walltime: 15.0, walltime_norm: 2.5 } +in.RDX: { folder: examples/reaxff/RDX, status: "completed, 3 rel thermo checks failed", walltime: 6.0, walltime_norm: 1.0 } +in.AuO: { folder: examples/reaxff/AuO, status: "completed, thermo checks passed", walltime: 6.0, walltime_norm: 1.0 } +in.CHO: { folder: examples/reaxff/CHO, status: "completed, 2 rel thermo checks failed", walltime: 4.0, walltime_norm: 0.6666666666666666 } +in.FeOH3: { folder: examples/reaxff/FeOH3, status: "completed, thermo checks passed", walltime: 2.0, walltime_norm: 0.3333333333333333 } +in.AB: { folder: examples/reaxff/AB, status: "completed, 3 rel thermo checks failed", walltime: 2.0, walltime_norm: 0.3333333333333333 } +in.grid.2d: { folder: examples/grid, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.grid.3d: { folder: examples/grid, status: "completed, thermo checks passed", walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.sph: { folder: examples/grid, status: "completed, thermo checks passed", walltime: 36.0, walltime_norm: 6.0 } +in.yaml: { folder: examples/yaml, status: "completed, error parsing log.lammps into YAML", walltime: 3.0, walltime_norm: 0.5 } +in.hBN_shift: { folder: examples/tersoff, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.tersoff: { folder: examples/tersoff, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.friction: { folder: examples/friction, status: "completed, thermo checks passed", walltime: 2.0, walltime_norm: 0.3333333333333333 } +in.cmap: { folder: examples/cmap, status: "completed, 1 rel thermo checks failed", walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.dipole: { folder: examples/dipole, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.colloid: { folder: examples/colloid, status: "completed, 3 rel thermo checks failed", walltime: 4.0, walltime_norm: 0.6666666666666666 } +in.streitz.ewald: { folder: examples/streitz, status: "completed, 2 rel thermo checks failed", walltime: 54.0, walltime_norm: 9.0 } +in.streitz.wolf: { folder: examples/streitz, status: "failed, mismatched columns in the log files", walltime: 57.0, walltime_norm: 9.5 } +in.neb.hop1: { folder: examples/neb, status: "failed, ERROR: Cannot use NEB with a single replica (src/REPLICA/neb.cpp:141).", walltime: -1 } +in.neb.hop1.end: { folder: examples/neb, status: "failed, ERROR: Cannot use NEB with a single replica (src/REPLICA/neb.cpp:141).", walltime: -1 } +in.neb.hop2: { folder: examples/neb, status: "failed, ERROR: Cannot use NEB with a single replica (src/REPLICA/neb.cpp:141).", walltime: -1 } +in.neb.sivac: { folder: examples/neb, status: "failed, ERROR: Cannot use NEB with a single replica (src/REPLICA/neb.cpp:141).", walltime: -1 } +in.fix_python_invoke: { folder: examples/python, status: "failed, ERROR: Could not process Python string: .", walltime: -1 } +in.fix_python_invoke_neighlist: { folder: examples/python, status: "failed, ERROR: Could not process Python string: .", walltime: -1 } +in.fix_python_move_nve_melt: { folder: examples/python, status: "failed, ERROR: Loading python integrator module failure (src/PYTHON/fix_python_move.cpp:64).", walltime: -1 } +in.fix_python_move_nve_melt_opt: { folder: examples/python, status: "failed, ERROR: Loading python integrator module failure (src/PYTHON/fix_python_move.cpp:64).", walltime: -1 } +in.pair_python_coulomb: { folder: examples/python, status: "completed, thermo checks passed", walltime: 3.0, walltime_norm: 0.5 } +in.pair_python_harmonic: { folder: examples/python, status: "completed, thermo checks passed", walltime: 45.0, walltime_norm: 7.5 } +in.pair_python_hybrid: { folder: examples/python, status: "completed, 3 rel thermo checks failed", walltime: 13.0, walltime_norm: 2.1666666666666665 } +in.pair_python_long: { folder: examples/python, status: "completed, thermo checks passed", walltime: 4.0, walltime_norm: 0.6666666666666666 } +in.pair_python_melt: { folder: examples/python, status: "completed, 3 rel thermo checks failed", walltime: 28.0, walltime_norm: 4.666666666666667 } +in.pair_python_spce: { folder: examples/python, status: "completed, thermo checks passed", walltime: 11.0, walltime_norm: 1.8333333333333333 } +in.pair_python_table: { folder: examples/python, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.python: { folder: examples/python, status: "failed, ERROR on proc 0: Python evaluation of function loop failed (src/PYTHON/python_impl.cpp:384).", walltime: -1 } +in.bcc: { folder: examples/steinhardt, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.fcc: { folder: examples/steinhardt, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.icos: { folder: examples/steinhardt, status: "completed, thermo checks passed", walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.kim-ex.melt: { folder: examples/kim, status: "failed, unknown command, package not installed, ERROR: Unknown command: kim init LennardJones_Ar real (src/input.cpp:314)", walltime: -1 } +in.kim-pm-property: { folder: examples/kim, status: "failed, unknown command, package not installed, ERROR: Unknown command: kim init LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004 metal (src/input.cpp:314)", walltime: -1 } +in.kim-pm-query.melt: { folder: examples/kim, status: "failed, unknown command, package not installed, ERROR: Unknown command: kim init SW_StillingerWeber_1985_Si__MO_405512056662_005 real (src/input.cpp:314)", walltime: -1 } +in.kim-pm.melt: { folder: examples/kim, status: "failed, unknown command, package not installed, ERROR: Unknown command: kim init SW_StillingerWeber_1985_Si__MO_405512056662_005 real (src/input.cpp:314)", walltime: -1 } +in.kim-query: { folder: examples/kim, status: "failed, unknown command, package not installed, ERROR: Unknown command: kim init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal (src/input.cpp:314)", walltime: -1 } +in.kim-sm.melt: { folder: examples/kim, status: "failed, unknown command, package not installed, ERROR: Unknown command: kim init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real (src/input.cpp:314)", walltime: -1 } +in.lammps.melt: { folder: examples/kim, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 2.0, walltime_norm: 0.3333333333333333 } +in.ellipse.gayberne: { folder: examples/ellipse, status: "completed, 2 rel thermo checks failed", walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.ellipse.resquared: { folder: examples/ellipse, status: "completed, 2 rel thermo checks failed", walltime: 2.0, walltime_norm: 0.3333333333333333 } +in.cos.1000SPCE: { folder: examples/VISCOSITY, status: "completed, 3 rel thermo checks failed", walltime: 36.0, walltime_norm: 6.0 } +in.einstein.2d: { folder: examples/VISCOSITY, status: "completed, thermo checks passed", walltime: 38.0, walltime_norm: 6.333333333333333 } +in.gk.2d: { folder: examples/VISCOSITY, status: "completed, thermo checks passed", walltime: 38.0, walltime_norm: 6.333333333333333 } +in.mp.2d: { folder: examples/VISCOSITY, status: "completed, thermo checks passed", walltime: 5.0, walltime_norm: 0.8333333333333334 } +in.nemd.2d: { folder: examples/VISCOSITY, status: "completed, 8 rel thermo checks failed", walltime: 17.0, walltime_norm: 2.8333333333333335 } +in.wall.2d: { folder: examples/VISCOSITY, status: "completed, thermo checks passed", walltime: 10.0, walltime_norm: 1.6666666666666667 } +in.gcmc.co2: { folder: examples/mc, status: "completed, thermo checks passed", walltime: 11.0, walltime_norm: 1.8333333333333333 } +in.gcmc.h2o: { folder: examples/mc, status: "failed, no Total wall time in the output.", walltime: -1 } +in.gcmc.lj: { folder: examples/mc, status: "completed, thermo checks passed", walltime: 18.0, walltime_norm: 3.0 } +in.mixed: { folder: examples/mc, status: "failed, no Total wall time in the output.", walltime: -1 } +in.pure: { folder: examples/mc, status: "failed, no Total wall time in the output.", walltime: -1 } +in.sgcmc.eam: { folder: examples/mc, status: "completed, thermo checks passed", walltime: 46.0, walltime_norm: 7.666666666666667 } +in.widom.lj: { folder: examples/mc, status: "completed, thermo checks passed", walltime: 8.0, walltime_norm: 1.3333333333333333 } +in.widom.spce: { folder: examples/mc, status: "completed, thermo checks passed", walltime: 45.0, walltime_norm: 7.5 } +in.mc: { folder: examples/MC-LOOP, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.flow.couette: { folder: examples/flow, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.flow.pois: { folder: examples/flow, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.prd: { folder: examples/prd, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 3.0, walltime_norm: 0.5 } +in.C_SNAP: { folder: examples/snap, status: "completed, thermo checks passed", walltime: 34.0, walltime_norm: 5.666666666666667 } +in.grid.snap: { folder: examples/snap, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.grid.tri: { folder: examples/snap, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.snap.InP.JCPA2020: { folder: examples/snap, status: "completed, thermo checks passed", walltime: 15.0, walltime_norm: 2.5 } +in.snap.Mo_Chen: { folder: examples/snap, status: "completed, thermo checks passed", walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.snap.Ta06A: { folder: examples/snap, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.snap.W.2940: { folder: examples/snap, status: "completed, thermo checks passed", walltime: 2.0, walltime_norm: 0.3333333333333333 } +in.snap.WBe.PRB2019: { folder: examples/snap, status: "completed, thermo checks passed", walltime: 2.0, walltime_norm: 0.3333333333333333 } +in.snap.compute: { folder: examples/snap, status: "completed, but no Step nor Loop in the output.", walltime: 0.0, walltime_norm: 0.0 } +in.snap.compute.quadratic: { folder: examples/snap, status: "completed, but no Step nor Loop in the output.", walltime: 0.0, walltime_norm: 0.0 } +in.snap.hybrid.WSNAP.HePair: { folder: examples/snap, status: "completed, thermo checks passed", walltime: 2.0, walltime_norm: 0.3333333333333333 } +in.snap.scale.Ni_Zuo_JCPA2020: { folder: examples/snap, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 3.0, walltime_norm: 0.5 } +in.lammps: { folder: examples/COUPLE/lammps_spparks, status: "failed, ERROR: Cannot open file data.lammps: No such file or directory (src/read_data.cpp:367).", walltime: -1 } +in.spparks: { folder: examples/COUPLE/lammps_spparks, status: "failed, unknown command, package not installed, ERROR: Unknown command: seed 56789 (src/input.cpp:314)", walltime: -1 } +in.lj: { folder: examples/COUPLE/plugin, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } +in.fix_external: { folder: examples/COUPLE/python, status: "completed, but no Step nor Loop in the output.", walltime: 0.0, walltime_norm: 0.0 } +in.chain: { folder: examples/COUPLE/multiple, status: "failed, no Total wall time in the output.", walltime: -1 } +in.lj: { folder: examples/COUPLE/simple, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } +in.body: { folder: examples/body, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.cubes: { folder: examples/body, status: "completed, 2 rel thermo checks failed", walltime: 36.0, walltime_norm: 6.0 } +in.pour3d: { folder: examples/body, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.squares: { folder: examples/body, status: "completed, 3 rel thermo checks failed", walltime: 3.0, walltime_norm: 0.5 } +in.wall2d: { folder: examples/body, status: "completed, 3 rel thermo checks failed", walltime: 2.0, walltime_norm: 0.3333333333333333 } +in.atm: { folder: examples/atm, status: "completed, thermo checks passed", walltime: 13.0, walltime_norm: 2.1666666666666665 } +in.ar.lj: { folder: examples/UNITS, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } +in.ar.metal: { folder: examples/UNITS, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } +in.ar.real: { folder: examples/UNITS, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } +in.mos2-bulk: { folder: examples/threebody, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.mos2.rebomos: { folder: examples/threebody, status: "completed, thermo checks passed", walltime: 21.0, walltime_norm: 3.5 } +in.mos2.sw.mod: { folder: examples/threebody, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.threebody: { folder: examples/threebody, status: "completed, thermo checks passed", walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.nemd: { folder: examples/nemd, status: "completed, 3 rel thermo checks failed", walltime: 0.0, walltime_norm: 0.0 } +in.obstacle: { folder: examples/obstacle, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.crack: { folder: examples/crack, status: "completed, thermo checks passed", walltime: 3.0, walltime_norm: 0.5 } +in.elastic: { folder: examples/ELASTIC, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } +in.peri-pmb: { folder: examples/peri, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 9.0, walltime_norm: 1.5 } +in.peri.eps: { folder: examples/peri, status: "completed, 3 rel thermo checks failed", walltime: 21.0, walltime_norm: 3.5 } +in.peri.lps: { folder: examples/peri, status: "completed, 3 rel thermo checks failed", walltime: 17.0, walltime_norm: 2.8333333333333335 } +in.peri.pmb: { folder: examples/peri, status: "completed, thermo checks passed", walltime: 9.0, walltime_norm: 1.5 } +in.peri.ves: { folder: examples/peri, status: "completed, 3 rel thermo checks failed", walltime: 21.0, walltime_norm: 3.5 } +in.hyper.global: { folder: examples/hyper, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 53.0, walltime_norm: 8.833333333333334 } +in.hyper.local: { folder: examples/hyper, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 14.0, walltime_norm: 2.3333333333333335 } +in.spce: { folder: examples/rdf-adf, status: "failed, no Total wall time in the output.", walltime: -1 } +in.elastic: { folder: examples/ELASTIC_T/BORN_MATRIX/Silicon, status: "failed, no Total wall time in the output.", walltime: -1 } +in.ljcov: { folder: examples/ELASTIC_T/BORN_MATRIX/Argon/Analytical, status: "failed, no Total wall time in the output.", walltime: -1 } +in.ljcov: { folder: examples/ELASTIC_T/BORN_MATRIX/Argon/Numdiff, status: "failed, no Total wall time in the output.", walltime: -1 } +in.elastic: { folder: examples/ELASTIC_T/DEFORMATION/Silicon, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 9.0, walltime_norm: 1.5 } From 57353566d666265c8ce507f62df08e556c3ab423 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 7 Sep 2024 00:35:57 -0400 Subject: [PATCH 145/314] one more fix (it is getting late...) --- tools/regression-tests/run_tests.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index ea3d43e254..ee56a75682 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -1167,7 +1167,7 @@ if __name__ == "__main__": print(msg) logger.info(msg) - quit() + # divide the list of input scripts into num_workers chunks sublists = divide_into_N(input_list, num_workers) From 6b68656a743035dbf333583e2df3bdb599162468 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Sat, 7 Sep 2024 09:06:22 -0500 Subject: [PATCH 146/314] fix a typo --- doc/src/Tools.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/Tools.rst b/doc/src/Tools.rst index 9f9f63f46a..ba7cb2035a 100644 --- a/doc/src/Tools.rst +++ b/doc/src/Tools.rst @@ -1022,7 +1022,7 @@ regression tests with a given LAMMPS binary. The tool launches the LAMMPS binary with any given input script under one of the `examples` subdirectories, and compares the thermo output in the generated log file with those in the provided log file with the same number of processors -ub the same subdirectory. If the differences between the actual and +in the same subdirectory. If the differences between the actual and reference values are within specified tolerances, the test is considered passed. For each test batch, that is, a set of example input scripts, the mpirun command, the LAMMPS command line arguments, and the From 397ca4bd25f300bb12e84a4dc65261d5e2b100fd Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Sat, 7 Sep 2024 09:10:25 -0500 Subject: [PATCH 147/314] correct the file names in examples phonon that are actually not LAMMPS input --- tools/regression-tests/config.yaml | 4 ++-- tools/regression-tests/config_quick.yaml | 4 ++-- tools/regression-tests/config_serial.yaml | 4 ++-- 3 files changed, 6 insertions(+), 6 deletions(-) diff --git a/tools/regression-tests/config.yaml b/tools/regression-tests/config.yaml index 6b793d0ce8..dd7ffe0b03 100644 --- a/tools/regression-tests/config.yaml +++ b/tools/regression-tests/config.yaml @@ -30,8 +30,8 @@ rel: 1e-4 skip: [ - in.displ, - in.displ2, + in.disp, + in.disp2, in.dos, in.*_imd*, in.bucky-plus-cnt*, diff --git a/tools/regression-tests/config_quick.yaml b/tools/regression-tests/config_quick.yaml index 3c8cc4e51b..bc6e19b730 100644 --- a/tools/regression-tests/config_quick.yaml +++ b/tools/regression-tests/config_quick.yaml @@ -30,8 +30,8 @@ rel: 1e-4 skip: [ - in.displ, - in.displ2, + in.disp, + in.disp2, in.dos, in.*_imd*, in.bucky-plus-cnt*, diff --git a/tools/regression-tests/config_serial.yaml b/tools/regression-tests/config_serial.yaml index b55cc1547d..705fb7ec9b 100644 --- a/tools/regression-tests/config_serial.yaml +++ b/tools/regression-tests/config_serial.yaml @@ -30,8 +30,8 @@ rel: 1e-4 skip: [ - in.displ, - in.displ2, + in.disp, + in.disp2, in.dos, in.*_imd*, in.bucky-plus-cnt*, From 77bf224b3f439eef9e685bff4669fa8e0fbf9d71 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Sun, 8 Sep 2024 00:24:33 -0500 Subject: [PATCH 148/314] report if a run is timeout to progress.yaml --- tools/regression-tests/run_tests.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index ee56a75682..cb7c64308f 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -410,7 +410,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file logger.info(f"\n Output:\n{output}") logger.info(f"\n Error:\n{error}") - msg = f"{input}: {{ folder: {input_folder}, status: \"failed, no Total wall time in the output.\", walltime: {walltime} }}\n" + msg = f"{input}: {{ folder: {input_folder}, status: \"failed, no Total wall time in the output, {error}\", walltime: {walltime} }}\n" progress.write(msg) progress.close() failure.write(msg) @@ -851,7 +851,8 @@ def execute(lmp_binary, config, input_file_name, generate_ref_yaml=False): logger.info(msg) print(msg) - return cmd_str, "", "", -1 + error_str = f"timeout ({timeout}s expired)" + return cmd_str, "", error_str, -1 ''' get the reference walltime by running the lmp_binary with config with an input script in the bench/ folder From 4d04d8492d4485bebcedd6eaf8c3016e3ea77533 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Sun, 8 Sep 2024 17:09:05 -0500 Subject: [PATCH 149/314] report the number of abs and rel diff checks failed --- tools/regression-tests/run_tests.py | 24 ++++++++++++++---------- 1 file changed, 14 insertions(+), 10 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index cb7c64308f..68a81ac260 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -639,35 +639,39 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file msg = f" mismatched log files after the first run. Check both log files for more details." print(msg) logger.info(msg) - result.status = "thermo checks failed" + result.status = "thermo checks failed due to mismatched log files after the first run" + result.status = "" if num_abs_failed > 0: - msg = f" {num_abs_failed} abs diff thermo checks failed." + msg = f" {num_abs_failed} abs diff checks failed." print(msg) logger.info(msg) - result.status = f"{num_abs_failed} abs thermo checks failed" + #result.status = f"abs_diff_failed: {num_abs_failed}, " if verbose == True: for out in failed_abs_output: print(f" - {out}") + if num_rel_failed > 0: - msg = f" {num_rel_failed} rel diff thermo checks failed." + msg = f" {num_rel_failed} rel diff checks failed." print(msg) logger.info(msg) - result.status = f"{num_rel_failed} rel thermo checks failed" + #result.status += f"rel_diff_failed: {num_rel_failed}" if verbose == True: for out in failed_rel_output: print(f" - {out}") + if num_abs_failed == 0 and num_rel_failed == 0: - msg = f" all {num_checks} thermo checks passed." + msg = f" all {num_checks} checks passed." print(msg) logger.info(msg) - result.status = "thermo checks passed" + #result.status = f"all {num_checks} checks passed." num_passed = num_passed + 1 + result.status = f"abs_diff_failed: {num_abs_failed}, rel_diff_failed: {num_rel_failed}" results.append(result) # check if memleak detects from valgrind run (need to replace "mpirun" -> valgrind --leak-check=yes mpirun") - msg = "completed, " + result.status + msg = "completed" if use_valgrind == True: if "All heap blocks were freed" in error: msg += ", no memory leak" @@ -675,12 +679,12 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file msg += ", memory leaks detected" num_memleak = num_memleak + 1 - progress.write(f"{input}: {{ folder: {input_folder}, status: \"{msg}\", walltime: {walltime}, walltime_norm: {walltime_norm} }}\n") + progress.write(f"{input}: {{ folder: {input_folder}, status: \"{msg}\", failed_checks: {{ \"{result.status}\" }}, walltime: {walltime}, walltime_norm: {walltime_norm} }}\n") progress.close() # write to failure if there is any numerical failed check if num_abs_failed > 0 or num_rel_failed > 0: - failure.write(f"{input}: {{ folder: {input_folder}, status: \"{msg}\", walltime: {walltime}, walltime_norm: {walltime_norm} }}\n") + failure.write(f"{input}: {{ folder: {input_folder}, status: \"{msg}\", failed_checks: {{ \"{result.status}\" }}, walltime: {walltime}, walltime_norm: {walltime_norm} }}\n") # count the number of completed runs num_completed = num_completed + 1 From 274112834b3c5c492e7aaf31efcb554af2feaeb5 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Sun, 8 Sep 2024 17:11:02 -0500 Subject: [PATCH 150/314] remove double quotes --- tools/regression-tests/run_tests.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 68a81ac260..5f88f03f64 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -679,12 +679,12 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file msg += ", memory leaks detected" num_memleak = num_memleak + 1 - progress.write(f"{input}: {{ folder: {input_folder}, status: \"{msg}\", failed_checks: {{ \"{result.status}\" }}, walltime: {walltime}, walltime_norm: {walltime_norm} }}\n") + progress.write(f"{input}: {{ folder: {input_folder}, status: \"{msg}\", failed_checks: {{ {result.status} }}, walltime: {walltime}, walltime_norm: {walltime_norm} }}\n") progress.close() # write to failure if there is any numerical failed check if num_abs_failed > 0 or num_rel_failed > 0: - failure.write(f"{input}: {{ folder: {input_folder}, status: \"{msg}\", failed_checks: {{ \"{result.status}\" }}, walltime: {walltime}, walltime_norm: {walltime_norm} }}\n") + failure.write(f"{input}: {{ folder: {input_folder}, status: \"{msg}\", failed_checks: {{ {result.status} }}, walltime: {walltime}, walltime_norm: {walltime_norm} }}\n") # count the number of completed runs num_completed = num_completed + 1 From c05390209e9008b8166a8a0d27b58fce076845b1 Mon Sep 17 00:00:00 2001 From: Evan Weinberg Date: Mon, 9 Sep 2024 12:10:13 -0700 Subject: [PATCH 151/314] Removed d_bo_first, d_hb_first, replacing it with the strided offsets to the bonds for atom i --- src/KOKKOS/pair_reaxff_kokkos.cpp | 70 ++++++++++++------------------- src/KOKKOS/pair_reaxff_kokkos.h | 2 +- 2 files changed, 28 insertions(+), 44 deletions(-) diff --git a/src/KOKKOS/pair_reaxff_kokkos.cpp b/src/KOKKOS/pair_reaxff_kokkos.cpp index 6ff955e6d8..a2844c2ff8 100644 --- a/src/KOKKOS/pair_reaxff_kokkos.cpp +++ b/src/KOKKOS/pair_reaxff_kokkos.cpp @@ -1502,7 +1502,6 @@ void PairReaxFFKokkos::allocate_array() } if (cut_hbsq > 0.0) { - MemKK::realloc_kokkos(d_hb_first,"reaxff/kk:hb_first",nmax); MemKK::realloc_kokkos(d_hb_num,"reaxff/kk:hb_num",nmax); if (((bigint) nmax*maxhb) > MAXSMALLINT) @@ -1510,7 +1509,6 @@ void PairReaxFFKokkos::allocate_array() MemKK::realloc_kokkos(d_hb_list,"reaxff/kk:hb_list",nmax*maxhb); } - MemKK::realloc_kokkos(d_bo_first,"reaxff/kk:bo_first",nmax); MemKK::realloc_kokkos(d_bo_num,"reaxff/kk:bo_num",nmax); if (((bigint) nmax*maxbo) > MAXSMALLINT) @@ -1606,8 +1604,7 @@ void PairReaxFFKokkos::operator()(TagPairReaxBuildListsHalfBlocking< F_FLOAT dDeltap_self_i[3] = {0.0,0.0,0.0}; F_FLOAT total_bo_i = 0.0; - d_bo_first[i] = i*maxbo; - const int bo_first_i = d_bo_first[i]; + const int bo_first_i = i * maxbo; int ihb = -1; @@ -1615,8 +1612,7 @@ void PairReaxFFKokkos::operator()(TagPairReaxBuildListsHalfBlocking< if (cut_hbsq > 0.0) { ihb = paramssing(itype).p_hbond; if (ihb == 1) { - d_hb_first[i] = i*maxhb; - hb_first_i = d_hb_first[i]; + hb_first_i = i * maxhb; } } @@ -1632,9 +1628,6 @@ void PairReaxFFKokkos::operator()(TagPairReaxBuildListsHalfBlocking< int j = d_neighbors(i,jj); j &= NEIGHMASK; - d_bo_first[j] = j*maxbo; - d_hb_first[j] = j*maxhb; - delij[0] = x(j,0) - xtmp; delij[1] = x(j,1) - ytmp; delij[2] = x(j,2) - ztmp; @@ -1750,8 +1743,7 @@ void PairReaxFFKokkos::operator()(TagPairReaxBuildListsHalfBlockingP F_FLOAT C12, C34, C56, BO_s, BO_pi, BO_pi2, BO, delij[3]; - d_bo_first[i] = i*maxbo; - const int bo_first_i = d_bo_first[i]; + const int bo_first_i = i * maxbo; int ihb = -1; @@ -1759,8 +1751,7 @@ void PairReaxFFKokkos::operator()(TagPairReaxBuildListsHalfBlockingP if (cut_hbsq > 0.0) { ihb = paramssing(itype).p_hbond; if (ihb == 1) { - d_hb_first[i] = i*maxhb; - hb_first_i = d_hb_first[i]; + hb_first_i = i * maxhb; } } @@ -1780,9 +1771,6 @@ void PairReaxFFKokkos::operator()(TagPairReaxBuildListsHalfBlockingP int j = d_neighbors(i,jj); j &= NEIGHMASK; - d_bo_first[j] = j*maxbo; - d_hb_first[j] = j*maxhb; - delij[0] = x(j,0) - xtmp; delij[1] = x(j,1) - ytmp; delij[2] = x(j,2) - ztmp; @@ -1848,8 +1836,7 @@ void PairReaxFFKokkos::operator()(TagPairReaxBuildListsHalfPreview::operator()(TagPairReaxBuildListsHalfPreview 0.0) { ihb = paramssing(itype).p_hbond; if (ihb == 1) { - d_hb_first[i] = i*maxhb; - hb_first_i = d_hb_first[i]; + hb_first_i = i * maxhb; } } @@ -1866,8 +1852,6 @@ void PairReaxFFKokkos::operator()(TagPairReaxBuildListsHalfPreview::build_hb_list(F_FLOAT rsq, int i, int hb_firs d_hb_list[j_index] = j; } else if (j < nlocal && ihb == 2 && jhb == 1) { if (NEIGHFLAG == HALF) { - i_index = d_hb_first[j] + d_hb_num[j]; + i_index = j * maxhb + d_hb_num[j]; d_hb_num[j]++; } else - i_index = d_hb_first[j] + Kokkos::atomic_fetch_add(&d_hb_num[j],1); + i_index = j * maxhb + Kokkos::atomic_fetch_add(&d_hb_num[j],1); - const int ii_index = i_index - d_hb_first[j]; + const int ii_index = i_index - j * maxhb; if (ii_index >= maxhb) d_resize_hb() = MAX(d_resize_hb(),ii_index+1); @@ -1952,16 +1936,16 @@ bool PairReaxFFKokkos::build_bo_list(int bo_first_i, int i, int j, i if (NEIGHFLAG == HALF) { j_index = bo_first_i + d_bo_num[i]; - i_index = d_bo_first[j] + d_bo_num[j]; + i_index = j * maxbo + d_bo_num[j]; d_bo_num[i]++; d_bo_num[j]++; } else { j_index = bo_first_i + Kokkos::atomic_fetch_add(&d_bo_num[i],1); - i_index = d_bo_first[j] + Kokkos::atomic_fetch_add(&d_bo_num[j],1); + i_index = j * maxbo + Kokkos::atomic_fetch_add(&d_bo_num[j],1); } jj_index = j_index - bo_first_i; - ii_index = i_index - d_bo_first[j]; + ii_index = i_index - j * maxbo; bool set_dB_flag = true; @@ -1995,7 +1979,7 @@ void PairReaxFFKokkos::operator()(TagPairReaxBuildListsFull, const i F_FLOAT dDeltap_self_i[3] = {0.0,0.0,0.0}; F_FLOAT total_bo_i = 0.0; - const int j_start = d_bo_first[i]; + const int j_start = i * maxbo; const int j_end = j_start + d_bo_num[i]; for (int jj = j_start; jj < j_end; jj++) { int j = d_bo_list[jj]; @@ -2110,7 +2094,7 @@ void PairReaxFFKokkos::operator()(TagPairReaxBondOrder2, const int & const int i = d_ilist[ii]; const int itype = type(i); - const int j_start = d_bo_first[i]; + const int j_start = i * maxbo; const int j_end = j_start + d_bo_num[i]; const F_FLOAT val_i = paramssing(itype).valency; @@ -2279,7 +2263,7 @@ void PairReaxFFKokkos::operator()(TagPairReaxComputeMulti1, const in if (imass > 21.0) dfvl = 0.0; else dfvl = 1.0; - const int j_start = d_bo_first[i]; + const int j_start = i * maxbo; const int j_end = j_start + d_bo_num[i]; F_FLOAT sum_ovun1 = 0.0; @@ -2402,7 +2386,7 @@ void PairReaxFFKokkos::operator()(TagPairReaxComputeMulti2 0 || enobondsflag) a_CdDelta[i] += CEunder3; - const int j_start = d_bo_first[i]; + const int j_start = i * maxbo; const int j_end = j_start + d_bo_num[i]; F_FLOAT CdDelta_i = 0.0; @@ -2461,7 +2445,7 @@ void PairReaxFFKokkos::operator()(TagPairReaxCountAngularTorsion::preprocess_torsion(int i, int /*itype*/, tagin const F_FLOAT bo_ij = d_BO(i,j_index); if (bo_ij < thb_cut) continue; - const int l_start = d_bo_first[j]; + const int l_start = j * maxbo; const int l_end = l_start + d_bo_num[j]; for (int kk = j_start; kk < j_end; kk++) { @@ -3340,9 +3324,9 @@ void PairReaxFFKokkos::operator()(TagPairReaxComputeHydrogen::operator()(TagPairReaxUpdateBond, const X_FLOAT ytmp = x(i,1); const X_FLOAT ztmp = x(i,2); const tagint itag = tag(i); - const int j_start = d_bo_first[i]; + const int j_start = i * maxbo; const int j_end = j_start + d_bo_num[i]; for (int jj = j_start; jj < j_end; jj++) { @@ -3506,7 +3490,7 @@ void PairReaxFFKokkos::operator()(TagPairReaxUpdateBond, const F_FLOAT Cdbopi_i = d_Cdbopi(i,j_index); const F_FLOAT Cdbopi2_i = d_Cdbopi2(i,j_index); - const int k_start = d_bo_first[j]; + const int k_start = j * maxbo; const int k_end = k_start + d_bo_num[j]; for (int kk = k_start; kk < k_end; kk++) { @@ -3541,7 +3525,7 @@ void PairReaxFFKokkos::operator()(TagPairReaxComputeBond1::operator()(TagPairReaxComputeBond2::operator()(TagPairReaxComputeBond2::calculate_find_bond_item(int ii, int &numbond int nj = 0; if (mask[i] & groupbit) { - const int j_start = d_bo_first[i]; + const int j_start = i * maxbo; const int j_end = j_start + d_bo_num[i]; for (int jj = j_start; jj < j_end; jj++) { int j = d_bo_list[jj]; @@ -4409,7 +4393,7 @@ KOKKOS_INLINE_FUNCTION void PairReaxFFKokkos::operator()(TagPairReaxFindBondSpecies, const int &i) const { int nj = 0; - const int j_start = d_bo_first[i]; + const int j_start = i * maxbo; const int j_end = j_start + d_bo_num[i]; for (int jj = j_start; jj < j_end; jj++) { int j = d_bo_list[jj]; diff --git a/src/KOKKOS/pair_reaxff_kokkos.h b/src/KOKKOS/pair_reaxff_kokkos.h index 5f228ebd19..3902260068 100644 --- a/src/KOKKOS/pair_reaxff_kokkos.h +++ b/src/KOKKOS/pair_reaxff_kokkos.h @@ -470,7 +470,7 @@ class PairReaxFFKokkos : public PairReaxFF { typename AT::t_int_1d_randomread d_ilist; typename AT::t_int_1d_randomread d_numneigh; - typename AT::t_int_1d d_bo_first, d_bo_num, d_bo_list, d_hb_first, d_hb_num, d_hb_list; + typename AT::t_int_1d d_bo_num, d_bo_list, d_hb_num, d_hb_list; DAT::tdual_int_scalar k_resize_bo, k_resize_hb; typename AT::t_int_scalar d_resize_bo, d_resize_hb; From 8e56f37d3da8109fc2c2412305d6ab943f31af40 Mon Sep 17 00:00:00 2001 From: Evan Weinberg Date: Mon, 9 Sep 2024 12:14:44 -0700 Subject: [PATCH 152/314] Removed the variables bo_first_i, hb_first_i from build_bo/hb_list, replacing them with the strided offset calculation --- src/KOKKOS/pair_reaxff_kokkos.cpp | 55 ++++++++++--------------------- src/KOKKOS/pair_reaxff_kokkos.h | 4 +-- 2 files changed, 19 insertions(+), 40 deletions(-) diff --git a/src/KOKKOS/pair_reaxff_kokkos.cpp b/src/KOKKOS/pair_reaxff_kokkos.cpp index a2844c2ff8..acfa858780 100644 --- a/src/KOKKOS/pair_reaxff_kokkos.cpp +++ b/src/KOKKOS/pair_reaxff_kokkos.cpp @@ -1604,17 +1604,10 @@ void PairReaxFFKokkos::operator()(TagPairReaxBuildListsHalfBlocking< F_FLOAT dDeltap_self_i[3] = {0.0,0.0,0.0}; F_FLOAT total_bo_i = 0.0; - const int bo_first_i = i * maxbo; - int ihb = -1; - int hb_first_i; - if (cut_hbsq > 0.0) { + if (cut_hbsq > 0.0) ihb = paramssing(itype).p_hbond; - if (ihb == 1) { - hb_first_i = i * maxhb; - } - } int nnz; blocking_t selected_jj[blocksize]; @@ -1656,7 +1649,7 @@ void PairReaxFFKokkos::operator()(TagPairReaxBuildListsHalfBlocking< const F_FLOAT rsq = delij[0]*delij[0] + delij[1]*delij[1] + delij[2]*delij[2]; // hbond list - build_hb_list(rsq, i, hb_first_i, ihb, j, jtype); + build_hb_list(rsq, i, ihb, j, jtype); if (rsq > cut_bosq) continue; @@ -1675,7 +1668,7 @@ void PairReaxFFKokkos::operator()(TagPairReaxBuildListsHalfBlocking< int ii_index = -1; int jj_index = -1; - if (build_bo_list(bo_first_i, i, j, ii_index, jj_index)) { + if (build_bo_list(i, j, ii_index, jj_index)) { // from BondOrder1 @@ -1743,17 +1736,10 @@ void PairReaxFFKokkos::operator()(TagPairReaxBuildListsHalfBlockingP F_FLOAT C12, C34, C56, BO_s, BO_pi, BO_pi2, BO, delij[3]; - const int bo_first_i = i * maxbo; - int ihb = -1; - int hb_first_i; - if (cut_hbsq > 0.0) { + if (cut_hbsq > 0.0) ihb = paramssing(itype).p_hbond; - if (ihb == 1) { - hb_first_i = i * maxhb; - } - } int nnz; blocking_t selected_jj[blocksize]; @@ -1796,7 +1782,7 @@ void PairReaxFFKokkos::operator()(TagPairReaxBuildListsHalfBlockingP const F_FLOAT rsq = delij[0]*delij[0] + delij[1]*delij[1] + delij[2]*delij[2]; // hbond list - build_hb_list(rsq, i, hb_first_i, ihb, j, jtype); + build_hb_list(rsq, i, ihb, j, jtype); if (rsq > cut_bosq) continue; @@ -1815,7 +1801,7 @@ void PairReaxFFKokkos::operator()(TagPairReaxBuildListsHalfBlockingP int ii_index = -1; int jj_index = -1; - build_bo_list(bo_first_i, i, j, ii_index, jj_index); + build_bo_list(i, j, ii_index, jj_index); } } } @@ -1836,17 +1822,10 @@ void PairReaxFFKokkos::operator()(TagPairReaxBuildListsHalfPreview 0.0) { + if (cut_hbsq > 0.0) ihb = paramssing(itype).p_hbond; - if (ihb == 1) { - hb_first_i = i * maxhb; - } - } for (int jj = 0; jj < jnum; jj++) { int j = d_neighbors(i,jj); @@ -1860,7 +1839,7 @@ void PairReaxFFKokkos::operator()(TagPairReaxBuildListsHalfPreview(rsq, i, hb_first_i, ihb, j, jtype); + build_hb_list(rsq, i, ihb, j, jtype); if (rsq > cut_bosq) continue; @@ -1880,7 +1859,7 @@ void PairReaxFFKokkos::operator()(TagPairReaxBuildListsHalfPreview(bo_first_i, i, j, ii_index, jj_index); + build_bo_list(i, j, ii_index, jj_index); } } @@ -1889,7 +1868,7 @@ void PairReaxFFKokkos::operator()(TagPairReaxBuildListsHalfPreview template KOKKOS_INLINE_FUNCTION -void PairReaxFFKokkos::build_hb_list(F_FLOAT rsq, int i, int hb_first_i, int ihb, int j, int jtype) const { +void PairReaxFFKokkos::build_hb_list(F_FLOAT rsq, int i, int ihb, int j, int jtype) const { int i_index, j_index; int jhb = -1; @@ -1897,12 +1876,12 @@ void PairReaxFFKokkos::build_hb_list(F_FLOAT rsq, int i, int hb_firs jhb = paramssing(jtype).p_hbond; if (ihb == 1 && jhb == 2) { if (NEIGHFLAG == HALF) { - j_index = hb_first_i + d_hb_num[i]; + j_index = i * maxhb + d_hb_num[i]; d_hb_num[i]++; } else - j_index = hb_first_i + Kokkos::atomic_fetch_add(&d_hb_num[i],1); + j_index = i * maxhb + Kokkos::atomic_fetch_add(&d_hb_num[i],1); - const int jj_index = j_index - hb_first_i; + const int jj_index = j_index - i * maxhb; if (jj_index >= maxhb) d_resize_hb() = MAX(d_resize_hb(),jj_index+1); @@ -1931,20 +1910,20 @@ void PairReaxFFKokkos::build_hb_list(F_FLOAT rsq, int i, int hb_firs template template KOKKOS_INLINE_FUNCTION -bool PairReaxFFKokkos::build_bo_list(int bo_first_i, int i, int j, int& ii_index, int& jj_index) const { +bool PairReaxFFKokkos::build_bo_list(int i, int j, int& ii_index, int& jj_index) const { int i_index, j_index; if (NEIGHFLAG == HALF) { - j_index = bo_first_i + d_bo_num[i]; + j_index = i * maxbo + d_bo_num[i]; i_index = j * maxbo + d_bo_num[j]; d_bo_num[i]++; d_bo_num[j]++; } else { - j_index = bo_first_i + Kokkos::atomic_fetch_add(&d_bo_num[i],1); + j_index = i * maxbo + Kokkos::atomic_fetch_add(&d_bo_num[i],1); i_index = j * maxbo + Kokkos::atomic_fetch_add(&d_bo_num[j],1); } - jj_index = j_index - bo_first_i; + jj_index = j_index - i * maxbo; ii_index = i_index - j * maxbo; bool set_dB_flag = true; diff --git a/src/KOKKOS/pair_reaxff_kokkos.h b/src/KOKKOS/pair_reaxff_kokkos.h index 3902260068..450d9c57a0 100644 --- a/src/KOKKOS/pair_reaxff_kokkos.h +++ b/src/KOKKOS/pair_reaxff_kokkos.h @@ -178,14 +178,14 @@ class PairReaxFFKokkos : public PairReaxFF { // TagPairReaxBuildListsHalfBlocking, HalfBlockingPreview, HalfPreview template KOKKOS_INLINE_FUNCTION - void build_hb_list(F_FLOAT, int, int, int, int, int) const; + void build_hb_list(F_FLOAT, int, int, int, int) const; // Isolated function that builds the bond order list, reused across // TagPairReaxBuildListsHalfBlocking, HalfBlockingPreview, HalfPreview // Returns if we need to populate d_d* functions or not template KOKKOS_INLINE_FUNCTION - bool build_bo_list(int, int, int, int&, int&) const; + bool build_bo_list(int, int, int&, int&) const; KOKKOS_INLINE_FUNCTION void operator()(TagPairReaxBuildListsFull, const int&) const; From fced73ffd779c83f1e340aa14a49672fac123206 Mon Sep 17 00:00:00 2001 From: Evan Weinberg Date: Mon, 9 Sep 2024 12:18:10 -0700 Subject: [PATCH 153/314] Converted d_bo_list and d_hb_list to 2-d Views, removed integer overflow checks --- src/KOKKOS/pair_reaxff_kokkos.cpp | 297 ++++++++++++------------------ src/KOKKOS/pair_reaxff_kokkos.h | 9 +- 2 files changed, 127 insertions(+), 179 deletions(-) diff --git a/src/KOKKOS/pair_reaxff_kokkos.cpp b/src/KOKKOS/pair_reaxff_kokkos.cpp index acfa858780..44e72c53c1 100644 --- a/src/KOKKOS/pair_reaxff_kokkos.cpp +++ b/src/KOKKOS/pair_reaxff_kokkos.cpp @@ -1503,18 +1503,10 @@ void PairReaxFFKokkos::allocate_array() if (cut_hbsq > 0.0) { MemKK::realloc_kokkos(d_hb_num,"reaxff/kk:hb_num",nmax); - - if (((bigint) nmax*maxhb) > MAXSMALLINT) - error->one(FLERR,"Too many hydrogen bonds in pair reaxff"); - - MemKK::realloc_kokkos(d_hb_list,"reaxff/kk:hb_list",nmax*maxhb); + MemKK::realloc_kokkos(d_hb_list,"reaxff/kk:hb_list", nmax, maxhb); } MemKK::realloc_kokkos(d_bo_num,"reaxff/kk:bo_num",nmax); - - if (((bigint) nmax*maxbo) > MAXSMALLINT) - error->one(FLERR,"Too many bonds in pair reaxff"); - - MemKK::realloc_kokkos(d_bo_list,"reaxff/kk:bo_list",nmax*maxbo); + MemKK::realloc_kokkos(d_bo_list,"reaxff/kk:bo_list", nmax, maxbo); MemKK::realloc_kokkos(d_BO,"reaxff/kk:BO",nmax,maxbo); MemKK::realloc_kokkos(d_BO_s,"reaxff/kk:BO",nmax,maxbo); @@ -1666,23 +1658,23 @@ void PairReaxFFKokkos::operator()(TagPairReaxBuildListsHalfBlocking< BO = BO_s + BO_pi + BO_pi2; if (BO < bo_cut) continue; - int ii_index = -1; - int jj_index = -1; - if (build_bo_list(i, j, ii_index, jj_index)) { + int i_index = -1; + int j_index = -1; + if (build_bo_list(i, j, i_index, j_index)) { // from BondOrder1 - d_BO(i,jj_index) = BO; - d_BO_s(i,jj_index) = BO_s; + d_BO(i,j_index) = BO; + d_BO_s(i,j_index) = BO_s; - d_BO(j,ii_index) = BO; - d_BO_s(j,ii_index) = BO_s; + d_BO(j,i_index) = BO; + d_BO_s(j,i_index) = BO_s; - d_BO_pi(j,ii_index) = BO_pi; - d_BO_pi2(j,ii_index) = BO_pi2; + d_BO_pi(j,i_index) = BO_pi; + d_BO_pi2(j,i_index) = BO_pi2; - d_BO_pi(i,jj_index) = BO_pi; - d_BO_pi2(i,jj_index) = BO_pi2; + d_BO_pi(i,j_index) = BO_pi; + d_BO_pi2(i,j_index) = BO_pi2; F_FLOAT Cln_BOp_s = p_bo2 * C12 / rij / rij; F_FLOAT Cln_BOp_pi = p_bo4 * C34 / rij / rij; @@ -1695,18 +1687,18 @@ void PairReaxFFKokkos::operator()(TagPairReaxBuildListsHalfBlocking< for (int d = 0; d < 3; d++) dDeltap_self_i[d] += dBOp_i[d]; for (int d = 0; d < 3; d++) a_dDeltap_self(j,d) += -dBOp_i[d]; - d_dln_BOp_pi(i,jj_index) = -(BO_pi*Cln_BOp_pi); - d_dln_BOp_pi(j,ii_index) = -(BO_pi*Cln_BOp_pi); + d_dln_BOp_pi(i,j_index) = -(BO_pi*Cln_BOp_pi); + d_dln_BOp_pi(j,i_index) = -(BO_pi*Cln_BOp_pi); - d_dln_BOp_pi2(i,jj_index) = -(BO_pi2*Cln_BOp_pi2); - d_dln_BOp_pi2(j,ii_index) = -(BO_pi2*Cln_BOp_pi2); + d_dln_BOp_pi2(i,j_index) = -(BO_pi2*Cln_BOp_pi2); + d_dln_BOp_pi2(j,i_index) = -(BO_pi2*Cln_BOp_pi2); - d_dBOp(i,jj_index) = -(BO_s*Cln_BOp_s+BO_pi*Cln_BOp_pi+BO_pi2*Cln_BOp_pi2); - d_dBOp(j,ii_index) = -(BO_s*Cln_BOp_s+BO_pi*Cln_BOp_pi+BO_pi2*Cln_BOp_pi2); - d_BO(i,jj_index) = BO - bo_cut; - d_BO(j,ii_index) = BO - bo_cut; - d_BO_s(i,jj_index) = BO_s - bo_cut; - d_BO_s(j,ii_index) = BO_s - bo_cut; + d_dBOp(i,j_index) = -(BO_s*Cln_BOp_s+BO_pi*Cln_BOp_pi+BO_pi2*Cln_BOp_pi2); + d_dBOp(j,i_index) = -(BO_s*Cln_BOp_s+BO_pi*Cln_BOp_pi+BO_pi2*Cln_BOp_pi2); + d_BO(i,j_index) = BO - bo_cut; + d_BO(j,i_index) = BO - bo_cut; + d_BO_s(i,j_index) = BO_s - bo_cut; + d_BO_s(j,i_index) = BO_s - bo_cut; total_bo_i += (BO - bo_cut); a_total_bo[j] += (BO - bo_cut); } @@ -1799,9 +1791,9 @@ void PairReaxFFKokkos::operator()(TagPairReaxBuildListsHalfBlockingP BO = BO_s + BO_pi + BO_pi2; if (BO < bo_cut) continue; - int ii_index = -1; - int jj_index = -1; - build_bo_list(i, j, ii_index, jj_index); + int i_index = -1; + int j_index = -1; + build_bo_list(i, j, i_index, j_index); } } } @@ -1856,10 +1848,10 @@ void PairReaxFFKokkos::operator()(TagPairReaxBuildListsHalfPreview(i, j, ii_index, jj_index); + build_bo_list(i, j, i_index, j_index); } } @@ -1876,30 +1868,26 @@ void PairReaxFFKokkos::build_hb_list(F_FLOAT rsq, int i, int ihb, in jhb = paramssing(jtype).p_hbond; if (ihb == 1 && jhb == 2) { if (NEIGHFLAG == HALF) { - j_index = i * maxhb + d_hb_num[i]; + j_index = d_hb_num[i]; d_hb_num[i]++; } else - j_index = i * maxhb + Kokkos::atomic_fetch_add(&d_hb_num[i],1); + j_index = Kokkos::atomic_fetch_add(&d_hb_num[i],1); - const int jj_index = j_index - i * maxhb; - - if (jj_index >= maxhb) - d_resize_hb() = MAX(d_resize_hb(),jj_index+1); + if (j_index >= maxhb) + d_resize_hb() = MAX(d_resize_hb(), j_index+1); else - d_hb_list[j_index] = j; + d_hb_list(i, j_index) = j; } else if (j < nlocal && ihb == 2 && jhb == 1) { if (NEIGHFLAG == HALF) { - i_index = j * maxhb + d_hb_num[j]; + i_index = d_hb_num[j]; d_hb_num[j]++; } else - i_index = j * maxhb + Kokkos::atomic_fetch_add(&d_hb_num[j],1); + i_index = Kokkos::atomic_fetch_add(&d_hb_num[j],1); - const int ii_index = i_index - j * maxhb; - - if (ii_index >= maxhb) - d_resize_hb() = MAX(d_resize_hb(),ii_index+1); + if (i_index >= maxhb) + d_resize_hb() = MAX(d_resize_hb(), i_index+1); else - d_hb_list[i_index] = i; + d_hb_list(j, i_index) = i; } } @@ -1910,31 +1898,27 @@ void PairReaxFFKokkos::build_hb_list(F_FLOAT rsq, int i, int ihb, in template template KOKKOS_INLINE_FUNCTION -bool PairReaxFFKokkos::build_bo_list(int i, int j, int& ii_index, int& jj_index) const { - int i_index, j_index; +bool PairReaxFFKokkos::build_bo_list(int i, int j, int& i_index, int& j_index) const { if (NEIGHFLAG == HALF) { - j_index = i * maxbo + d_bo_num[i]; - i_index = j * maxbo + d_bo_num[j]; + j_index = d_bo_num[i]; + i_index = d_bo_num[j]; d_bo_num[i]++; d_bo_num[j]++; } else { - j_index = i * maxbo + Kokkos::atomic_fetch_add(&d_bo_num[i],1); - i_index = j * maxbo + Kokkos::atomic_fetch_add(&d_bo_num[j],1); + j_index = Kokkos::atomic_fetch_add(&d_bo_num[i],1); + i_index = Kokkos::atomic_fetch_add(&d_bo_num[j],1); } - jj_index = j_index - i * maxbo; - ii_index = i_index - j * maxbo; - bool set_dB_flag = true; - if (jj_index >= maxbo || ii_index >= maxbo) { - const int max_val = MAX(ii_index+1,jj_index+1); + if (j_index >= maxbo || i_index >= maxbo) { + const int max_val = MAX(i_index + 1, j_index + 1); d_resize_bo() = MAX(d_resize_bo(),max_val); set_dB_flag = false; } else { - d_bo_list[j_index] = j; - d_bo_list[i_index] = i; + d_bo_list(i, j_index) = j; + d_bo_list(j, i_index) = i; set_dB_flag = true; } @@ -1958,13 +1942,11 @@ void PairReaxFFKokkos::operator()(TagPairReaxBuildListsFull, const i F_FLOAT dDeltap_self_i[3] = {0.0,0.0,0.0}; F_FLOAT total_bo_i = 0.0; - const int j_start = i * maxbo; - const int j_end = j_start + d_bo_num[i]; - for (int jj = j_start; jj < j_end; jj++) { - int j = d_bo_list[jj]; + const int jnum = d_bo_num[i]; + for (int j_index = 0; j_index < jnum; j_index++) { + int j = d_bo_list(i, j_index); j &= NEIGHMASK; const int jtype = type(j); - const int j_index = jj - j_start; delij[0] = x(j,0) - xtmp; delij[1] = x(j,1) - ytmp; delij[2] = x(j,2) - ztmp; @@ -2073,20 +2055,18 @@ void PairReaxFFKokkos::operator()(TagPairReaxBondOrder2, const int & const int i = d_ilist[ii]; const int itype = type(i); - const int j_start = i * maxbo; - const int j_end = j_start + d_bo_num[i]; + const int jnum = d_bo_num[i]; const F_FLOAT val_i = paramssing(itype).valency; d_total_bo[i] = 0.0; F_FLOAT total_bo = 0.0; - for (int jj = j_start; jj < j_end; jj++) { - int j = d_bo_list[jj]; + for (int j_index = 0; j_index < jnum; j_index++) { + int j = d_bo_list(i, j_index); j &= NEIGHMASK; const int jtype = type(j); - const int j_index = jj - j_start; - const int i_index = maxbo+j_index; + const int i_index = maxbo + j_index; // this line seems confusing... // calculate corrected BO and total bond order @@ -2242,20 +2222,18 @@ void PairReaxFFKokkos::operator()(TagPairReaxComputeMulti1, const in if (imass > 21.0) dfvl = 0.0; else dfvl = 1.0; - const int j_start = i * maxbo; - const int j_end = j_start + d_bo_num[i]; + const int jnum = d_bo_num[i]; F_FLOAT sum_ovun1 = 0.0; F_FLOAT sum_ovun2 = 0.0; - for (int jj = j_start; jj < j_end; jj++) { - int j = d_bo_list[jj]; + for (int j_index = 0; j_index < jnum; j_index++) { + int j = d_bo_list(i, j_index); j &= NEIGHMASK; const int jtype = type(j); - const int j_index = jj - j_start; sum_ovun1 += paramstwbp(itype,jtype).p_ovun1 * paramstwbp(itype,jtype).De_s * d_BO(i,j_index); - sum_ovun2 += (d_Delta[j] - dfvl * d_Delta_lp_temp[j]) * (d_BO_pi(i,j_index) + d_BO_pi2(i,j_index)); + sum_ovun2 += (d_Delta[j] - dfvl * d_Delta_lp_temp[j]) * (d_BO_pi(i, j_index) + d_BO_pi2(i,j_index)); } d_sum_ovun(i,1) += sum_ovun1; d_sum_ovun(i,2) += sum_ovun2; @@ -2365,16 +2343,14 @@ void PairReaxFFKokkos::operator()(TagPairReaxComputeMulti2 0 || enobondsflag) a_CdDelta[i] += CEunder3; - const int j_start = i * maxbo; - const int j_end = j_start + d_bo_num[i]; + const int jnum = d_bo_num[i]; F_FLOAT CdDelta_i = 0.0; - for (int jj = j_start; jj < j_end; jj++) { - int j = d_bo_list[jj]; + for (int j_index = 0; j_index < jnum; j_index++) { + int j = d_bo_list(i, j_index); j &= NEIGHMASK; const int jtype = type(j); const F_FLOAT jmass = paramssing(jtype).mass; - const int j_index = jj - j_start; const F_FLOAT De_s = paramstwbp(itype,jtype).De_s; // multibody lone pair: correction for C2 @@ -2424,24 +2400,23 @@ void PairReaxFFKokkos::operator()(TagPairReaxCountAngularTorsion(i, itype, j_start, j_end, location_angular); + int count_angular = preprocess_angular(i, itype, jnum, location_angular); location_angular = Kokkos::atomic_fetch_add(&d_count_angular_torsion(0), count_angular); if (POPULATE) { // Fill buffer for `i` - preprocess_angular(i, itype, j_start, j_end, location_angular); + preprocess_angular(i, itype, jnum, location_angular); } // Torsion @@ -2453,12 +2428,12 @@ void PairReaxFFKokkos::operator()(TagPairReaxCountAngularTorsion(i, itype, itag, xtmp, ytmp, ztmp, j_start, j_end, location_torsion); + int count_torsion = preprocess_torsion(i, itype, itag, xtmp, ytmp, ztmp, jnum, location_torsion); location_torsion = Kokkos::atomic_fetch_add(&d_count_angular_torsion(1), count_torsion); if (POPULATE) { // Fill buffer for `i` - preprocess_torsion(i, itype, itag, xtmp, ytmp, ztmp, j_start, j_end, location_torsion); + preprocess_torsion(i, itype, itag, xtmp, ytmp, ztmp, jnum, location_torsion); } } @@ -2467,7 +2442,7 @@ void PairReaxFFKokkos::operator()(TagPairReaxCountAngularTorsion KOKKOS_INLINE_FUNCTION -void PairReaxFFKokkos::compute_angular_sbo(int i, int itype, int j_start, int j_end) const { +void PairReaxFFKokkos::compute_angular_sbo(int i, int itype, int jnum) const { F_FLOAT SBO2, CSBO2, dSBO1, dSBO2; @@ -2477,8 +2452,7 @@ void PairReaxFFKokkos::compute_angular_sbo(int i, int itype, int j_s F_FLOAT SBOp = 0.0; F_FLOAT prod_SBO = 1.0; - for (int jj = j_start; jj < j_end; jj++) { - const int j_index = jj - j_start; + for (int j_index = 0; j_index < jnum; j_index++) { const F_FLOAT bo_ij = d_BO(i,j_index); SBOp += (d_BO_pi(i,j_index) + d_BO_pi2(i,j_index)); @@ -2531,14 +2505,13 @@ void PairReaxFFKokkos::compute_angular_sbo(int i, int itype, int j_s template template KOKKOS_INLINE_FUNCTION -int PairReaxFFKokkos::preprocess_angular(int i, int itype, int j_start, int j_end, int location_angular) const { +int PairReaxFFKokkos::preprocess_angular(int i, int itype, int jnum, int location_angular) const { int count_angular = 0; - for (int jj = j_start; jj < j_end; jj++) { - int j = d_bo_list[jj]; + for (int j_index = 0; j_index < jnum; j_index++) { + int j = d_bo_list(i, j_index); j &= NEIGHMASK; - const int j_index = jj - j_start; const F_FLOAT bo_ij = d_BO(i,j_index); if (bo_ij <= thb_cut) continue; @@ -2547,13 +2520,12 @@ int PairReaxFFKokkos::preprocess_angular(int i, int itype, int j_sta const int i_index = maxbo + j_index; const int jtype = type(j); - for (int kk = jj+1; kk < j_end; kk++) { + for (int k_index = j_index + 1; k_index < jnum; k_index++) { //for (int kk = j_start; kk < j_end; kk++) { - int k = d_bo_list[kk]; + int k = d_bo_list(i, k_index); k &= NEIGHMASK; if (k == j) continue; - const int k_index = kk - j_start; const F_FLOAT bo_ik = d_BO(i,k_index); if (bo_ij <= thb_cut || bo_ik <= thb_cut || bo_ij * bo_ik <= thb_cutsq) continue; @@ -2571,14 +2543,14 @@ int PairReaxFFKokkos::preprocess_angular(int i, int itype, int j_sta pack.i0 = i; pack.i1 = j; pack.i2 = k; - pack.i3 = j_start; + pack.i3 = jnum; d_angular_pack(location_angular, 0) = pack; // Second pack stores i_index, j_index, k_index, and j_end pack.i0 = i_index; pack.i1 = j_index; pack.i2 = k_index; - pack.i3 = j_end; + // i3 is unused d_angular_pack(location_angular, 1) = pack; location_angular++; @@ -2597,17 +2569,16 @@ template template KOKKOS_INLINE_FUNCTION int PairReaxFFKokkos::preprocess_torsion(int i, int /*itype*/, tagint itag, - F_FLOAT xtmp, F_FLOAT ytmp, F_FLOAT ztmp, int j_start, int j_end, int location_torsion) const { + F_FLOAT xtmp, F_FLOAT ytmp, F_FLOAT ztmp, int jknum, int location_torsion) const { // in reaxff_torsion_angles: j = i, k = j, i = k; int count_torsion = 0; - for (int jj = j_start; jj < j_end; jj++) { - int j = d_bo_list[jj]; + for (int j_index = 0; j_index < jknum; j_index++) { + int j = d_bo_list(i, j_index); j &= NEIGHMASK; const tagint jtag = tag(j); - const int j_index = jj - j_start; // skip half of the interactions if (itag > jtag) { @@ -2623,23 +2594,20 @@ int PairReaxFFKokkos::preprocess_torsion(int i, int /*itype*/, tagin const F_FLOAT bo_ij = d_BO(i,j_index); if (bo_ij < thb_cut) continue; - const int l_start = j * maxbo; - const int l_end = l_start + d_bo_num[j]; + const int lnum = d_bo_num[j]; - for (int kk = j_start; kk < j_end; kk++) { - int k = d_bo_list[kk]; + for (int k_index = 0; k_index < jknum; k_index++) { + int k = d_bo_list(i, k_index); k &= NEIGHMASK; if (k == j) continue; - const int k_index = kk - j_start; const F_FLOAT bo_ik = d_BO(i,k_index); if (bo_ik < thb_cut) continue; - for (int ll = l_start; ll < l_end; ll++) { - int l = d_bo_list[ll]; + for (int l_index = 0; l_index < lnum; l_index++) { + int l = d_bo_list(j, l_index); l &= NEIGHMASK; if (l == i) continue; - const int l_index = ll - l_start; const F_FLOAT bo_jl = d_BO(j,l_index); if (l == k || bo_jl < thb_cut || bo_ij*bo_ik*bo_jl < thb_cut) continue; @@ -2721,13 +2689,13 @@ void PairReaxFFKokkos::operator()(TagPairReaxComputeAngularPreproces const int i = pack.i0; const int j = pack.i1; const int k = pack.i2; - const int j_start = pack.i3; + const int jnum = pack.i3; pack = d_angular_pack(apack, 1); const int i_index = pack.i0; const int j_index = pack.i1; const int k_index = pack.i2; - const int j_end = pack.i3; + // i3 is unused const int itype = type(i); const X_FLOAT xtmp = x(i,0); @@ -2885,9 +2853,7 @@ void PairReaxFFKokkos::operator()(TagPairReaxComputeAngularPreproces CdDelta_j += CEcoa4; a_CdDelta[k] += CEcoa5; - for (int ll = j_start; ll < j_end; ll++) { - const int l_index = ll - j_start; - + for (int l_index = 0; l_index < jnum; l_index++) { temp_bo_jt = d_BO(i,l_index); temp = temp_bo_jt * temp_bo_jt * temp_bo_jt; pBOjt7 = temp * temp * temp_bo_jt; @@ -3303,21 +3269,18 @@ void PairReaxFFKokkos::operator()(TagPairReaxComputeHydrogen= HB_THRESHOLD) { - hblist[top] = jj; + hblist[top] = j_index; top ++; } } @@ -3325,8 +3288,8 @@ void PairReaxFFKokkos::operator()(TagPairReaxComputeHydrogen::operator()(TagPairReaxComputeHydrogen::operator()(TagPairReaxUpdateBond, const X_FLOAT ytmp = x(i,1); const X_FLOAT ztmp = x(i,2); const tagint itag = tag(i); - const int j_start = i * maxbo; - const int j_end = j_start + d_bo_num[i]; + const int jnum = d_bo_num[i]; - for (int jj = j_start; jj < j_end; jj++) { - int j = d_bo_list[jj]; + for (int j_index = 0; j_index < jnum; j_index++) { + int j = d_bo_list(i, j_index); j &= NEIGHMASK; const tagint jtag = tag(j); @@ -3464,19 +3425,16 @@ void PairReaxFFKokkos::operator()(TagPairReaxUpdateBond, if (!flag) continue; - const int j_index = jj - j_start; const F_FLOAT Cdbo_i = d_Cdbo(i,j_index); const F_FLOAT Cdbopi_i = d_Cdbopi(i,j_index); const F_FLOAT Cdbopi2_i = d_Cdbopi2(i,j_index); - const int k_start = j * maxbo; - const int k_end = k_start + d_bo_num[j]; + const int knum = d_bo_num[j]; - for (int kk = k_start; kk < k_end; kk++) { - int k = d_bo_list[kk]; + for (int k_index = 0; k_index < knum; k_index++) { + int k = d_bo_list(j, k_index); k &= NEIGHMASK; if (k != i) continue; - const int k_index = kk - k_start; a_Cdbo(j,k_index) += Cdbo_i; a_Cdbopi(j,k_index) += Cdbopi_i; @@ -3504,13 +3462,12 @@ void PairReaxFFKokkos::operator()(TagPairReaxComputeBond1::operator()(TagPairReaxComputeBond1::operator()(TagPairReaxComputeBond2::operator()(TagPairReaxComputeBond2::operator()(TagPairReaxComputeBond2::operator()(TagPairReaxComputeBond2::calculate_find_bond_item(int ii, int &numbond int nj = 0; if (mask[i] & groupbit) { - const int j_start = i * maxbo; - const int j_end = j_start + d_bo_num[i]; - for (int jj = j_start; jj < j_end; jj++) { - int j = d_bo_list[jj]; + const int jnum = d_bo_num[i]; + for (int j_index = 0; j_index < jnum; j_index++) { + int j = d_bo_list(i, j_index); j &= NEIGHMASK; if (mask[j] & groupbit) { const tagint jtag = tag[j]; - const int j_index = jj - j_start; - double bo_tmp = d_BO(i,j_index); + double bo_tmp = d_BO(i, j_index); if (bo_tmp > bo_cut_bond) { d_neighid(i,nj) = jtag; @@ -4372,15 +4321,13 @@ KOKKOS_INLINE_FUNCTION void PairReaxFFKokkos::operator()(TagPairReaxFindBondSpecies, const int &i) const { int nj = 0; - const int j_start = i * maxbo; - const int j_end = j_start + d_bo_num[i]; - for (int jj = j_start; jj < j_end; jj++) { - int j = d_bo_list[jj]; + const int jnum = d_bo_num[i]; + for (int j_index = 0; j_index < jnum; j_index++) { + int j = d_bo_list(i, j_index); j &= NEIGHMASK; if (j < i) continue; - const int j_index = jj - j_start; - double bo_tmp = d_BO(i,j_index); + double bo_tmp = d_BO(i, j_index); if (bo_tmp >= 0.10) { // Why is this a hardcoded value? k_tmpid.view()(i,nj) = j; diff --git a/src/KOKKOS/pair_reaxff_kokkos.h b/src/KOKKOS/pair_reaxff_kokkos.h index 450d9c57a0..8ffabefafc 100644 --- a/src/KOKKOS/pair_reaxff_kokkos.h +++ b/src/KOKKOS/pair_reaxff_kokkos.h @@ -245,17 +245,17 @@ class PairReaxFFKokkos : public PairReaxFF { // Abstraction for computing SBSO2, CSBO2, dSBO1, dsBO2 KOKKOS_INLINE_FUNCTION - void compute_angular_sbo(int, int, int, int) const; + void compute_angular_sbo(int, int, int) const; // Abstraction for counting and populating angular intermediates template KOKKOS_INLINE_FUNCTION - int preprocess_angular(int, int, int, int, int) const; + int preprocess_angular(int, int, int, int) const; // Abstraction for counting and populating torsion intermediated template KOKKOS_INLINE_FUNCTION - int preprocess_torsion(int, int, tagint, F_FLOAT, F_FLOAT, F_FLOAT, int, int, int) const; + int preprocess_torsion(int, int, tagint, F_FLOAT, F_FLOAT, F_FLOAT, int, int) const; template KOKKOS_INLINE_FUNCTION @@ -470,7 +470,8 @@ class PairReaxFFKokkos : public PairReaxFF { typename AT::t_int_1d_randomread d_ilist; typename AT::t_int_1d_randomread d_numneigh; - typename AT::t_int_1d d_bo_num, d_bo_list, d_hb_num, d_hb_list; + typename AT::t_int_1d d_bo_num, d_hb_num; + typename AT::t_int_2d d_bo_list, d_hb_list; DAT::tdual_int_scalar k_resize_bo, k_resize_hb; typename AT::t_int_scalar d_resize_bo, d_resize_hb; From 8b9e2544f03a9c05f7dc82228df7124c95c07bcc Mon Sep 17 00:00:00 2001 From: Evan Weinberg Date: Mon, 9 Sep 2024 12:23:33 -0700 Subject: [PATCH 154/314] Verified that some unused data gets written to extra space in Cdbo, Cdbopi, Cdbopi2 via moving them to 3-d Views --- src/KOKKOS/kokkos_type.h | 17 +++++ src/KOKKOS/pair_reaxff_kokkos.cpp | 101 ++++++++++++++++-------------- src/KOKKOS/pair_reaxff_kokkos.h | 3 +- 3 files changed, 72 insertions(+), 49 deletions(-) diff --git a/src/KOKKOS/kokkos_type.h b/src/KOKKOS/kokkos_type.h index e9061dd7a3..b510134a77 100644 --- a/src/KOKKOS/kokkos_type.h +++ b/src/KOKKOS/kokkos_type.h @@ -863,6 +863,15 @@ typedef tdual_ffloat_2d_dl::t_dev_um t_ffloat_2d_um_dl; typedef tdual_ffloat_2d_dl::t_dev_const_um t_ffloat_2d_const_um_dl; typedef tdual_ffloat_2d_dl::t_dev_const_randomread t_ffloat_2d_randomread_dl; +// 3d F_FLOAT array n*m + +typedef Kokkos::DualView tdual_ffloat_3d; +typedef tdual_ffloat_3d::t_dev t_ffloat_3d; +typedef tdual_ffloat_3d::t_dev_const t_ffloat_3d_const; +typedef tdual_ffloat_3d::t_dev_um t_ffloat_3d_um; +typedef tdual_ffloat_3d::t_dev_const_um t_ffloat_3d_const_um; +typedef tdual_ffloat_3d::t_dev_const_randomread t_ffloat_3d_randomread; + //2d F_FLOAT array n*3 typedef Kokkos::DualView tdual_f_array; @@ -1169,6 +1178,14 @@ typedef tdual_ffloat_2d_dl::t_host_um t_ffloat_2d_um_dl; typedef tdual_ffloat_2d_dl::t_host_const_um t_ffloat_2d_const_um_dl; typedef tdual_ffloat_2d_dl::t_host_const_randomread t_ffloat_2d_randomread_dl; +// 3d F_FLOAT array n*m +typedef Kokkos::DualView tdual_ffloat_3d; +typedef tdual_ffloat_3d::t_host t_ffloat_3d; +typedef tdual_ffloat_3d::t_host_const t_ffloat_3d_const; +typedef tdual_ffloat_3d::t_host_um t_ffloat_3d_um; +typedef tdual_ffloat_3d::t_host_const_um t_ffloat_3d_const_um; +typedef tdual_ffloat_3d::t_host_const_randomread t_ffloat_3d_randomread; + //2d F_FLOAT array n*3 typedef Kokkos::DualView tdual_f_array; //typedef Kokkos::DualView tdual_f_array; diff --git a/src/KOKKOS/pair_reaxff_kokkos.cpp b/src/KOKKOS/pair_reaxff_kokkos.cpp index 44e72c53c1..a448505ef6 100644 --- a/src/KOKKOS/pair_reaxff_kokkos.cpp +++ b/src/KOKKOS/pair_reaxff_kokkos.cpp @@ -1537,9 +1537,9 @@ void PairReaxFFKokkos::allocate_array() MemKK::realloc_kokkos(d_Deltap,"reaxff/kk:Deltap",nmax); MemKK::realloc_kokkos(d_total_bo,"reaxff/kk:total_bo",nmax); - MemKK::realloc_kokkos(d_Cdbo,"reaxff/kk:Cdbo",nmax,3*maxbo); - MemKK::realloc_kokkos(d_Cdbopi,"reaxff/kk:Cdbopi",nmax,3*maxbo); - MemKK::realloc_kokkos(d_Cdbopi2,"reaxff/kk:Cdbopi2",nmax,3*maxbo); + MemKK::realloc_kokkos(d_Cdbo,"reaxff/kk:Cdbo",nmax,maxbo,3); + MemKK::realloc_kokkos(d_Cdbopi,"reaxff/kk:Cdbopi",nmax,maxbo,3); + MemKK::realloc_kokkos(d_Cdbopi2,"reaxff/kk:Cdbopi2",nmax,maxbo,3); MemKK::realloc_kokkos(d_Delta,"reaxff/kk:Delta",nmax); MemKK::realloc_kokkos(d_Delta_boc,"reaxff/kk:Delta_boc",nmax); @@ -2066,7 +2066,9 @@ void PairReaxFFKokkos::operator()(TagPairReaxBondOrder2, const int & int j = d_bo_list(i, j_index); j &= NEIGHMASK; const int jtype = type(j); - const int i_index = maxbo + j_index; // this line seems confusing... + //const int i_index = maxbo + j_index; // this line seems confusing... + const int i_index = j_index; // ?? + // calculate corrected BO and total bond order @@ -2161,12 +2163,13 @@ void PairReaxFFKokkos::operator()(TagPairReaxBondOrder2, const int & total_bo += d_BO(i,j_index); - d_Cdbo(i,j_index) = 0.0; - d_Cdbopi(i,j_index) = 0.0; - d_Cdbopi2(i,j_index) = 0.0; - d_Cdbo(j,i_index) = 0.0; - d_Cdbopi(j,i_index) = 0.0; - d_Cdbopi2(j,i_index) = 0.0; + // debugging whether or not the values that go into (*,*,1) are relevant + d_Cdbo(i,j_index,0) = 0.0; + d_Cdbopi(i,j_index,0) = 0.0; + d_Cdbopi2(i,j_index,0) = 0.0; + d_Cdbo(j,i_index,1) = 0.0; + d_Cdbopi(j,i_index,1) = 0.0; + d_Cdbopi2(j,i_index,1) = 0.0; d_CdDelta[j] = 0.0; } @@ -2361,7 +2364,7 @@ void PairReaxFFKokkos::operator()(TagPairReaxComputeMulti2::operator()(TagPairReaxComputeMulti2::preprocess_angular(int i, int itype, int jnum, if (bo_ij <= thb_cut) continue; if (i >= nlocal && j >= nlocal) continue; - const int i_index = maxbo + j_index; + // const int i_index = maxbo + j_index; ?? + const int i_index = j_index; // plus a shift? const int jtype = type(j); for (int k_index = j_index + 1; k_index < jnum; k_index++) { @@ -2647,9 +2651,9 @@ void PairReaxFFKokkos::operator()(TagPairReaxComputeAngularPreproces auto v_f = ScatterViewHelper,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f); auto a_f = v_f.template access>(); - Kokkos::View::value,Kokkos::MemoryTraits::value>> a_Cdbo = d_Cdbo; - Kokkos::View::value,Kokkos::MemoryTraits::value>> a_Cdbopi = d_Cdbopi; - Kokkos::View::value,Kokkos::MemoryTraits::value>> a_Cdbopi2 = d_Cdbopi2; + Kokkos::View::value>> a_Cdbo = d_Cdbo; + Kokkos::View::value>> a_Cdbopi = d_Cdbopi; + Kokkos::View::value>> a_Cdbopi2 = d_Cdbopi2; auto v_CdDelta = ScatterViewHelper,decltype(dup_CdDelta),decltype(ndup_CdDelta)>::get(dup_CdDelta,ndup_CdDelta); auto a_CdDelta = v_CdDelta.template access>(); @@ -2844,10 +2848,11 @@ void PairReaxFFKokkos::operator()(TagPairReaxComputeAngularPreproces // Forces - a_Cdbo(i,j_index) += (CEval1 + CEpen2 + (CEcoa1 - CEcoa4)); - a_Cdbo(j,i_index) += (CEval1 + CEpen2 + (CEcoa1 - CEcoa4)); - a_Cdbo(i,k_index) += (CEval2 + CEpen3 + (CEcoa2 - CEcoa5)); - a_Cdbo(k,i_index) += (CEval2 + CEpen3 + (CEcoa2 - CEcoa5)); + // debugging whether or not the values at "1" are needed, they never seem to be read from? + a_Cdbo(i,j_index,0) += (CEval1 + CEpen2 + (CEcoa1 - CEcoa4)); + a_Cdbo(j,i_index,1) += (CEval1 + CEpen2 + (CEcoa1 - CEcoa4)); + a_Cdbo(i,k_index,0) += (CEval2 + CEpen3 + (CEcoa2 - CEcoa5)); + a_Cdbo(k,i_index,1) += (CEval2 + CEpen3 + (CEcoa2 - CEcoa5)); CdDelta_i += ((CEval3 + CEval7) + CEpen1 + CEcoa3); CdDelta_j += CEcoa4; @@ -2858,9 +2863,9 @@ void PairReaxFFKokkos::operator()(TagPairReaxComputeAngularPreproces temp = temp_bo_jt * temp_bo_jt * temp_bo_jt; pBOjt7 = temp * temp * temp_bo_jt; - a_Cdbo(i,l_index) += (CEval6 * pBOjt7); - a_Cdbopi(i,l_index) += CEval5; - a_Cdbopi2(i,l_index) += CEval5; + a_Cdbo(i,l_index,0) += (CEval6 * pBOjt7); + a_Cdbopi(i,l_index,0) += CEval5; + a_Cdbopi2(i,l_index,0) += CEval5; } for (int d = 0; d < 3; d++) fi_tmp[d] = CEval8 * dcos_theta_di[d]; @@ -2907,8 +2912,8 @@ void PairReaxFFKokkos::operator()(TagPairReaxComputeTorsionPreproces auto v_CdDelta = ScatterViewHelper,decltype(dup_CdDelta),decltype(ndup_CdDelta)>::get(dup_CdDelta,ndup_CdDelta); auto a_CdDelta = v_CdDelta.template access>(); - Kokkos::View::value,Kokkos::MemoryTraits::value>> a_Cdbo = d_Cdbo; - Kokkos::View::value,Kokkos::MemoryTraits::value>> a_Cdbopi = d_Cdbopi; + Kokkos::View::value>> a_Cdbo = d_Cdbo; + Kokkos::View::value>> a_Cdbopi = d_Cdbopi; //auto a_Cdbo = dup_Cdbo.template access>(); // in reaxff_torsion_angles: j = i, k = j, i = k; @@ -3151,14 +3156,14 @@ void PairReaxFFKokkos::operator()(TagPairReaxComputeTorsionPreproces // contribution to bond order - a_Cdbopi(i,j_index) += CEtors2; + a_Cdbopi(i,j_index,0) += CEtors2; a_CdDelta[j] += CEtors3; a_CdDelta[i] += CEtors3; - a_Cdbo(i,k_index) += CEtors4 + CEconj1; - a_Cdbo(i,j_index) += CEtors5 + CEconj2; - a_Cdbo(j,l_index) += CEtors6 + CEconj3; + a_Cdbo(i,k_index,0) += CEtors4 + CEconj1; + a_Cdbo(i,j_index,0) += CEtors5 + CEconj2; + a_Cdbo(j,l_index,0) += CEtors6 + CEconj3; const F_FLOAT coeff74 = CEtors7 + CEconj4; const F_FLOAT coeff85 = CEtors8 + CEconj5; @@ -3352,7 +3357,7 @@ void PairReaxFFKokkos::operator()(TagPairReaxComputeHydrogen KOKKOS_INLINE_FUNCTION void PairReaxFFKokkos::operator()(TagPairReaxUpdateBond, const int &ii) const { - Kokkos::View::value>> a_Cdbo = d_Cdbo; - Kokkos::View::value>> a_Cdbopi = d_Cdbopi; - Kokkos::View::value>> a_Cdbopi2 = d_Cdbopi2; + Kokkos::View::value>> a_Cdbo = d_Cdbo; + Kokkos::View::value>> a_Cdbopi = d_Cdbopi; + Kokkos::View::value>> a_Cdbopi2 = d_Cdbopi2; const int i = d_ilist[ii]; const X_FLOAT xtmp = x(i,0); @@ -3425,9 +3430,9 @@ void PairReaxFFKokkos::operator()(TagPairReaxUpdateBond, if (!flag) continue; - const F_FLOAT Cdbo_i = d_Cdbo(i,j_index); - const F_FLOAT Cdbopi_i = d_Cdbopi(i,j_index); - const F_FLOAT Cdbopi2_i = d_Cdbopi2(i,j_index); + const F_FLOAT Cdbo_i = d_Cdbo(i,j_index,0); + const F_FLOAT Cdbopi_i = d_Cdbopi(i,j_index,0); + const F_FLOAT Cdbopi2_i = d_Cdbopi2(i,j_index,0); const int knum = d_bo_num[j]; @@ -3436,9 +3441,9 @@ void PairReaxFFKokkos::operator()(TagPairReaxUpdateBond, k &= NEIGHMASK; if (k != i) continue; - a_Cdbo(j,k_index) += Cdbo_i; - a_Cdbopi(j,k_index) += Cdbopi_i; - a_Cdbopi2(j,k_index) += Cdbopi2_i; + a_Cdbo(j,k_index,0) += Cdbo_i; + a_Cdbopi(j,k_index,0) += Cdbopi_i; + a_Cdbopi2(j,k_index,0) += Cdbopi2_i; } } } @@ -3509,9 +3514,9 @@ void PairReaxFFKokkos::operator()(TagPairReaxComputeBond1template e_tally(ev,i,j,ebond); // calculate derivatives of Bond Orders - d_Cdbo(i,j_index) += CEbo; - d_Cdbopi(i,j_index) -= (CEbo + De_p); - d_Cdbopi2(i,j_index) -= (CEbo + De_pp); + d_Cdbo(i,j_index,0) += CEbo; + d_Cdbopi(i,j_index,0) -= (CEbo + De_p); + d_Cdbopi2(i,j_index,0) -= (CEbo + De_pp); // Stabilisation terminal triple bond F_FLOAT estriph = 0.0; @@ -3537,7 +3542,7 @@ void PairReaxFFKokkos::operator()(TagPairReaxComputeBond1::operator()(TagPairReaxComputeBond2 Date: Mon, 9 Sep 2024 12:29:04 -0700 Subject: [PATCH 155/314] Cleaned up the spurious calculations in Cdbo, Cdbopi, Cdbopi2 and removed the overallocations --- src/KOKKOS/kokkos_type.h | 17 ----- src/KOKKOS/pair_reaxff_kokkos.cpp | 102 +++++++++++++----------------- src/KOKKOS/pair_reaxff_kokkos.h | 3 +- 3 files changed, 45 insertions(+), 77 deletions(-) diff --git a/src/KOKKOS/kokkos_type.h b/src/KOKKOS/kokkos_type.h index b510134a77..e9061dd7a3 100644 --- a/src/KOKKOS/kokkos_type.h +++ b/src/KOKKOS/kokkos_type.h @@ -863,15 +863,6 @@ typedef tdual_ffloat_2d_dl::t_dev_um t_ffloat_2d_um_dl; typedef tdual_ffloat_2d_dl::t_dev_const_um t_ffloat_2d_const_um_dl; typedef tdual_ffloat_2d_dl::t_dev_const_randomread t_ffloat_2d_randomread_dl; -// 3d F_FLOAT array n*m - -typedef Kokkos::DualView tdual_ffloat_3d; -typedef tdual_ffloat_3d::t_dev t_ffloat_3d; -typedef tdual_ffloat_3d::t_dev_const t_ffloat_3d_const; -typedef tdual_ffloat_3d::t_dev_um t_ffloat_3d_um; -typedef tdual_ffloat_3d::t_dev_const_um t_ffloat_3d_const_um; -typedef tdual_ffloat_3d::t_dev_const_randomread t_ffloat_3d_randomread; - //2d F_FLOAT array n*3 typedef Kokkos::DualView tdual_f_array; @@ -1178,14 +1169,6 @@ typedef tdual_ffloat_2d_dl::t_host_um t_ffloat_2d_um_dl; typedef tdual_ffloat_2d_dl::t_host_const_um t_ffloat_2d_const_um_dl; typedef tdual_ffloat_2d_dl::t_host_const_randomread t_ffloat_2d_randomread_dl; -// 3d F_FLOAT array n*m -typedef Kokkos::DualView tdual_ffloat_3d; -typedef tdual_ffloat_3d::t_host t_ffloat_3d; -typedef tdual_ffloat_3d::t_host_const t_ffloat_3d_const; -typedef tdual_ffloat_3d::t_host_um t_ffloat_3d_um; -typedef tdual_ffloat_3d::t_host_const_um t_ffloat_3d_const_um; -typedef tdual_ffloat_3d::t_host_const_randomread t_ffloat_3d_randomread; - //2d F_FLOAT array n*3 typedef Kokkos::DualView tdual_f_array; //typedef Kokkos::DualView tdual_f_array; diff --git a/src/KOKKOS/pair_reaxff_kokkos.cpp b/src/KOKKOS/pair_reaxff_kokkos.cpp index a448505ef6..7af5889e62 100644 --- a/src/KOKKOS/pair_reaxff_kokkos.cpp +++ b/src/KOKKOS/pair_reaxff_kokkos.cpp @@ -1537,9 +1537,9 @@ void PairReaxFFKokkos::allocate_array() MemKK::realloc_kokkos(d_Deltap,"reaxff/kk:Deltap",nmax); MemKK::realloc_kokkos(d_total_bo,"reaxff/kk:total_bo",nmax); - MemKK::realloc_kokkos(d_Cdbo,"reaxff/kk:Cdbo",nmax,maxbo,3); - MemKK::realloc_kokkos(d_Cdbopi,"reaxff/kk:Cdbopi",nmax,maxbo,3); - MemKK::realloc_kokkos(d_Cdbopi2,"reaxff/kk:Cdbopi2",nmax,maxbo,3); + MemKK::realloc_kokkos(d_Cdbo,"reaxff/kk:Cdbo",nmax,maxbo); + MemKK::realloc_kokkos(d_Cdbopi,"reaxff/kk:Cdbopi",nmax,maxbo); + MemKK::realloc_kokkos(d_Cdbopi2,"reaxff/kk:Cdbopi2",nmax,maxbo); MemKK::realloc_kokkos(d_Delta,"reaxff/kk:Delta",nmax); MemKK::realloc_kokkos(d_Delta_boc,"reaxff/kk:Delta_boc",nmax); @@ -2066,12 +2066,8 @@ void PairReaxFFKokkos::operator()(TagPairReaxBondOrder2, const int & int j = d_bo_list(i, j_index); j &= NEIGHMASK; const int jtype = type(j); - //const int i_index = maxbo + j_index; // this line seems confusing... - const int i_index = j_index; // ?? - // calculate corrected BO and total bond order - const F_FLOAT val_j = paramssing(jtype).valency; const F_FLOAT ovc = paramstwbp(itype,jtype).ovc; const F_FLOAT v13cor = paramstwbp(itype,jtype).v13cor; @@ -2163,14 +2159,9 @@ void PairReaxFFKokkos::operator()(TagPairReaxBondOrder2, const int & total_bo += d_BO(i,j_index); - // debugging whether or not the values that go into (*,*,1) are relevant - d_Cdbo(i,j_index,0) = 0.0; - d_Cdbopi(i,j_index,0) = 0.0; - d_Cdbopi2(i,j_index,0) = 0.0; - d_Cdbo(j,i_index,1) = 0.0; - d_Cdbopi(j,i_index,1) = 0.0; - d_Cdbopi2(j,i_index,1) = 0.0; - + d_Cdbo(i,j_index) = 0.0; + d_Cdbopi(i,j_index) = 0.0; + d_Cdbopi2(i,j_index) = 0.0; d_CdDelta[j] = 0.0; } d_CdDelta[i] = 0.0; @@ -2364,7 +2355,7 @@ void PairReaxFFKokkos::operator()(TagPairReaxComputeMulti2::operator()(TagPairReaxComputeMulti2::preprocess_angular(int i, int itype, int jnum, if (bo_ij <= thb_cut) continue; if (i >= nlocal && j >= nlocal) continue; - // const int i_index = maxbo + j_index; ?? - const int i_index = j_index; // plus a shift? const int jtype = type(j); for (int k_index = j_index + 1; k_index < jnum; k_index++) { @@ -2550,8 +2539,8 @@ int PairReaxFFKokkos::preprocess_angular(int i, int itype, int jnum, pack.i3 = jnum; d_angular_pack(location_angular, 0) = pack; - // Second pack stores i_index, j_index, k_index, and j_end - pack.i0 = i_index; + // Second pack stores j_index and k_index + // i0 is unused because there's no i_index pack.i1 = j_index; pack.i2 = k_index; // i3 is unused @@ -2651,9 +2640,9 @@ void PairReaxFFKokkos::operator()(TagPairReaxComputeAngularPreproces auto v_f = ScatterViewHelper,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f); auto a_f = v_f.template access>(); - Kokkos::View::value>> a_Cdbo = d_Cdbo; - Kokkos::View::value>> a_Cdbopi = d_Cdbopi; - Kokkos::View::value>> a_Cdbopi2 = d_Cdbopi2; + Kokkos::View::value>> a_Cdbo = d_Cdbo; + Kokkos::View::value>> a_Cdbopi = d_Cdbopi; + Kokkos::View::value>> a_Cdbopi2 = d_Cdbopi2; auto v_CdDelta = ScatterViewHelper,decltype(dup_CdDelta),decltype(ndup_CdDelta)>::get(dup_CdDelta,ndup_CdDelta); auto a_CdDelta = v_CdDelta.template access>(); @@ -2696,7 +2685,7 @@ void PairReaxFFKokkos::operator()(TagPairReaxComputeAngularPreproces const int jnum = pack.i3; pack = d_angular_pack(apack, 1); - const int i_index = pack.i0; + // i0 is unused const int j_index = pack.i1; const int k_index = pack.i2; // i3 is unused @@ -2848,11 +2837,8 @@ void PairReaxFFKokkos::operator()(TagPairReaxComputeAngularPreproces // Forces - // debugging whether or not the values at "1" are needed, they never seem to be read from? - a_Cdbo(i,j_index,0) += (CEval1 + CEpen2 + (CEcoa1 - CEcoa4)); - a_Cdbo(j,i_index,1) += (CEval1 + CEpen2 + (CEcoa1 - CEcoa4)); - a_Cdbo(i,k_index,0) += (CEval2 + CEpen3 + (CEcoa2 - CEcoa5)); - a_Cdbo(k,i_index,1) += (CEval2 + CEpen3 + (CEcoa2 - CEcoa5)); + a_Cdbo(i,j_index) += (CEval1 + CEpen2 + (CEcoa1 - CEcoa4)); + a_Cdbo(i,k_index) += (CEval2 + CEpen3 + (CEcoa2 - CEcoa5)); CdDelta_i += ((CEval3 + CEval7) + CEpen1 + CEcoa3); CdDelta_j += CEcoa4; @@ -2863,9 +2849,9 @@ void PairReaxFFKokkos::operator()(TagPairReaxComputeAngularPreproces temp = temp_bo_jt * temp_bo_jt * temp_bo_jt; pBOjt7 = temp * temp * temp_bo_jt; - a_Cdbo(i,l_index,0) += (CEval6 * pBOjt7); - a_Cdbopi(i,l_index,0) += CEval5; - a_Cdbopi2(i,l_index,0) += CEval5; + a_Cdbo(i,l_index) += (CEval6 * pBOjt7); + a_Cdbopi(i,l_index) += CEval5; + a_Cdbopi2(i,l_index) += CEval5; } for (int d = 0; d < 3; d++) fi_tmp[d] = CEval8 * dcos_theta_di[d]; @@ -2912,8 +2898,8 @@ void PairReaxFFKokkos::operator()(TagPairReaxComputeTorsionPreproces auto v_CdDelta = ScatterViewHelper,decltype(dup_CdDelta),decltype(ndup_CdDelta)>::get(dup_CdDelta,ndup_CdDelta); auto a_CdDelta = v_CdDelta.template access>(); - Kokkos::View::value>> a_Cdbo = d_Cdbo; - Kokkos::View::value>> a_Cdbopi = d_Cdbopi; + Kokkos::View::value>> a_Cdbo = d_Cdbo; + Kokkos::View::value>> a_Cdbopi = d_Cdbopi; //auto a_Cdbo = dup_Cdbo.template access>(); // in reaxff_torsion_angles: j = i, k = j, i = k; @@ -3156,14 +3142,14 @@ void PairReaxFFKokkos::operator()(TagPairReaxComputeTorsionPreproces // contribution to bond order - a_Cdbopi(i,j_index,0) += CEtors2; + a_Cdbopi(i,j_index) += CEtors2; a_CdDelta[j] += CEtors3; a_CdDelta[i] += CEtors3; - a_Cdbo(i,k_index,0) += CEtors4 + CEconj1; - a_Cdbo(i,j_index,0) += CEtors5 + CEconj2; - a_Cdbo(j,l_index,0) += CEtors6 + CEconj3; + a_Cdbo(i,k_index) += CEtors4 + CEconj1; + a_Cdbo(i,j_index) += CEtors5 + CEconj2; + a_Cdbo(j,l_index) += CEtors6 + CEconj3; const F_FLOAT coeff74 = CEtors7 + CEconj4; const F_FLOAT coeff85 = CEtors8 + CEconj5; @@ -3357,7 +3343,7 @@ void PairReaxFFKokkos::operator()(TagPairReaxComputeHydrogen KOKKOS_INLINE_FUNCTION void PairReaxFFKokkos::operator()(TagPairReaxUpdateBond, const int &ii) const { - Kokkos::View::value>> a_Cdbo = d_Cdbo; - Kokkos::View::value>> a_Cdbopi = d_Cdbopi; - Kokkos::View::value>> a_Cdbopi2 = d_Cdbopi2; + Kokkos::View::value>> a_Cdbo = d_Cdbo; + Kokkos::View::value>> a_Cdbopi = d_Cdbopi; + Kokkos::View::value>> a_Cdbopi2 = d_Cdbopi2; const int i = d_ilist[ii]; const X_FLOAT xtmp = x(i,0); @@ -3430,9 +3416,9 @@ void PairReaxFFKokkos::operator()(TagPairReaxUpdateBond, if (!flag) continue; - const F_FLOAT Cdbo_i = d_Cdbo(i,j_index,0); - const F_FLOAT Cdbopi_i = d_Cdbopi(i,j_index,0); - const F_FLOAT Cdbopi2_i = d_Cdbopi2(i,j_index,0); + const F_FLOAT Cdbo_i = d_Cdbo(i,j_index); + const F_FLOAT Cdbopi_i = d_Cdbopi(i,j_index); + const F_FLOAT Cdbopi2_i = d_Cdbopi2(i,j_index); const int knum = d_bo_num[j]; @@ -3441,9 +3427,9 @@ void PairReaxFFKokkos::operator()(TagPairReaxUpdateBond, k &= NEIGHMASK; if (k != i) continue; - a_Cdbo(j,k_index,0) += Cdbo_i; - a_Cdbopi(j,k_index,0) += Cdbopi_i; - a_Cdbopi2(j,k_index,0) += Cdbopi2_i; + a_Cdbo(j,k_index) += Cdbo_i; + a_Cdbopi(j,k_index) += Cdbopi_i; + a_Cdbopi2(j,k_index) += Cdbopi2_i; } } } @@ -3514,9 +3500,9 @@ void PairReaxFFKokkos::operator()(TagPairReaxComputeBond1template e_tally(ev,i,j,ebond); // calculate derivatives of Bond Orders - d_Cdbo(i,j_index,0) += CEbo; - d_Cdbopi(i,j_index,0) -= (CEbo + De_p); - d_Cdbopi2(i,j_index,0) -= (CEbo + De_pp); + d_Cdbo(i,j_index) += CEbo; + d_Cdbopi(i,j_index) -= (CEbo + De_p); + d_Cdbopi2(i,j_index) -= (CEbo + De_pp); // Stabilisation terminal triple bond F_FLOAT estriph = 0.0; @@ -3542,7 +3528,7 @@ void PairReaxFFKokkos::operator()(TagPairReaxComputeBond1::operator()(TagPairReaxComputeBond2 Date: Mon, 9 Sep 2024 17:51:19 -0600 Subject: [PATCH 156/314] Tweak error message to use correct style --- src/QEQ/fix_qeq.cpp | 2 +- src/REAXFF/fix_qeq_reaxff.cpp | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp index 52ab20c9e1..e09921d11b 100644 --- a/src/QEQ/fix_qeq.cpp +++ b/src/QEQ/fix_qeq.cpp @@ -264,7 +264,7 @@ void FixQEq::allocate_matrix() } bigint m_cap_big = (bigint)MAX(m * safezone, mincap * MIN_NBRS); if (m_cap_big > MAXSMALLINT) - error->one(FLERR,"Too many neighbors in fix qeq"); + error->one(FLERR,"Too many neighbors in fix {}",style); m_cap = m_cap_big; H.n = n_cap; diff --git a/src/REAXFF/fix_qeq_reaxff.cpp b/src/REAXFF/fix_qeq_reaxff.cpp index adaf5be031..921f6e0261 100644 --- a/src/REAXFF/fix_qeq_reaxff.cpp +++ b/src/REAXFF/fix_qeq_reaxff.cpp @@ -363,7 +363,7 @@ void FixQEqReaxFF::allocate_matrix() } bigint m_cap_big = (bigint)MAX(m * safezone, mincap * REAX_MIN_NBRS); if (m_cap_big > MAXSMALLINT) - error->one(FLERR,"Too many neighbors in fix qeq/reaxff"); + error->one(FLERR,"Too many neighbors in fix {}",style); m_cap = m_cap_big; H.n = n_cap; From c3162b4488a4779764dd54e0cbae138c4ce2125a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 9 Sep 2024 20:29:23 -0400 Subject: [PATCH 157/314] increase timeout for full regression to 180 seconds. use 8 runners. --- .github/workflows/full-regression.yml | 8 ++++++-- tools/regression-tests/config_serial.yaml | 1 + tools/regression-tests/run_tests.py | 0 3 files changed, 7 insertions(+), 2 deletions(-) mode change 100644 => 100755 tools/regression-tests/run_tests.py diff --git a/.github/workflows/full-regression.yml b/.github/workflows/full-regression.yml index 106bda9d2e..814631154e 100644 --- a/.github/workflows/full-regression.yml +++ b/.github/workflows/full-regression.yml @@ -2,6 +2,10 @@ name: "Full Regression Test" on: + pull_request: + branches: + - develop + push: branches: - develop @@ -17,9 +21,9 @@ jobs: env: CCACHE_DIR: ${{ github.workspace }}/.ccache strategy: - max-parallel: 4 + max-parallel: 8 matrix: - idx: [ 0, 1, 2, 3 ] + idx: [ 0, 1, 2, 3, 4, 5, 6, 7 ] steps: - name: Checkout repository diff --git a/tools/regression-tests/config_serial.yaml b/tools/regression-tests/config_serial.yaml index 705fb7ec9b..c685815ff0 100644 --- a/tools/regression-tests/config_serial.yaml +++ b/tools/regression-tests/config_serial.yaml @@ -37,6 +37,7 @@ in.bucky-plus-cnt*, ] + timeout: 180 nugget: 1.0 epsilon: 1e-16 diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py old mode 100644 new mode 100755 From a4a8f994719630b43055228a04e0c997101d5c9b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 9 Sep 2024 20:50:16 -0400 Subject: [PATCH 158/314] forgot to update the --analyze step to 8 runners --- .github/workflows/full-regression.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/full-regression.yml b/.github/workflows/full-regression.yml index 814631154e..4d173173d0 100644 --- a/.github/workflows/full-regression.yml +++ b/.github/workflows/full-regression.yml @@ -82,7 +82,7 @@ jobs: python3 tools/regression-tests/run_tests.py \ --lmp-bin=build/lmp \ --config-file=tools/regression-tests/config_serial.yaml \ - --examples-top-level=examples --analyze --num-workers=4 + --examples-top-level=examples --analyze --num-workers=8 python3 tools/regression-tests/run_tests.py \ --lmp-bin=build/lmp \ From a6b9c170108363f90aeb22fa4834b88cc22a7df2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 9 Sep 2024 22:30:09 -0400 Subject: [PATCH 159/314] update reference.yaml --- .github/workflows/full-regression.yml | 4 - tools/regression-tests/reference.yaml | 1103 ++++++++++++++----------- 2 files changed, 613 insertions(+), 494 deletions(-) diff --git a/.github/workflows/full-regression.yml b/.github/workflows/full-regression.yml index 4d173173d0..73e1803bb6 100644 --- a/.github/workflows/full-regression.yml +++ b/.github/workflows/full-regression.yml @@ -2,10 +2,6 @@ name: "Full Regression Test" on: - pull_request: - branches: - - develop - push: branches: - develop diff --git a/tools/regression-tests/reference.yaml b/tools/regression-tests/reference.yaml index 2daf17cf13..c18883f375 100644 --- a/tools/regression-tests/reference.yaml +++ b/tools/regression-tests/reference.yaml @@ -1,141 +1,192 @@ -in.granregion.box: { folder: examples/granregion, status: "completed, 8 rel thermo checks failed", walltime: 0.0, walltime_norm: 0.0 } -in.granregion.funnel: { folder: examples/granregion, status: "failed, no Total wall time in the output.", walltime: -1 } -in.granregion.mixer: { folder: examples/granregion, status: "failed, no Total wall time in the output.", walltime: -1 } -in.melt: { folder: examples/melt, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.airebo: { folder: examples/airebo, status: "failed, no Total wall time in the output.", walltime: -1 } -in.airebo-0-0: { folder: examples/airebo, status: "completed, thermo checks passed", walltime: 5.0, walltime_norm: 0.8333333333333334 } -in.airebo-m: { folder: examples/airebo, status: "failed, no Total wall time in the output.", walltime: -1 } -in.rebo2: { folder: examples/airebo, status: "completed, thermo checks passed", walltime: 5.0, walltime_norm: 0.8333333333333334 } -in.hybrid: { folder: examples/template, status: "completed, 3 rel thermo checks failed", walltime: 7.0, walltime_norm: 1.1666666666666667 } -in.mol-data-mix: { folder: examples/template, status: "completed, 3 rel thermo checks failed", walltime: 18.0, walltime_norm: 3.0 } -in.mol-restart-mix: { folder: examples/template, status: "completed, thermo checks passed", walltime: 45.0, walltime_norm: 7.5 } -in.molecular-mix: { folder: examples/template, status: "completed, 5 rel thermo checks failed", walltime: 26.0, walltime_norm: 4.333333333333333 } -in.template-mix: { folder: examples/template, status: "completed, 5 rel thermo checks failed", walltime: 26.0, walltime_norm: 4.333333333333333 } -in.tmpl-data-mix: { folder: examples/template, status: "completed, 3 rel thermo checks failed", walltime: 18.0, walltime_norm: 3.0 } -in.tmpl-restart-mix: { folder: examples/template, status: "completed, thermo checks passed", walltime: 45.0, walltime_norm: 7.5 } +in.granregion.box: { folder: examples/granregion, status: "completed", failed_checks: { abs_diff_failed: 5, rel_diff_failed: 8 }, walltime: 0.0, walltime_norm: 0.0 } +in.granregion.funnel: { folder: examples/granregion, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 106.0, walltime_norm: 17.666666666666668 } +in.granregion.mixer: { folder: examples/granregion, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 84.0, walltime_norm: 14.0 } +in.melt: { folder: examples/melt, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.airebo: { folder: examples/airebo, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 60.0, walltime_norm: 10.0 } +in.airebo-0-0: { folder: examples/airebo, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 5.0, walltime_norm: 0.8333333333333334 } +in.airebo-m: { folder: examples/airebo, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 63.0, walltime_norm: 10.5 } +in.rebo2: { folder: examples/airebo, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 5.0, walltime_norm: 0.8333333333333334 } +in.hybrid: { folder: examples/template, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 3 }, walltime: 7.0, walltime_norm: 1.1666666666666667 } +in.mol-data-mix: { folder: examples/template, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 3 }, walltime: 18.0, walltime_norm: 3.0 } +in.mol-restart-mix: { folder: examples/template, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 45.0, walltime_norm: 7.5 } +in.molecular-mix: { folder: examples/template, status: "completed", failed_checks: { abs_diff_failed: 5, rel_diff_failed: 5 }, walltime: 26.0, walltime_norm: 4.333333333333333 } +in.template-mix: { folder: examples/template, status: "completed", failed_checks: { abs_diff_failed: 5, rel_diff_failed: 5 }, walltime: 26.0, walltime_norm: 4.333333333333333 } +in.tmpl-data-mix: { folder: examples/template, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 3 }, walltime: 18.0, walltime_norm: 3.0 } +in.tmpl-restart-mix: { folder: examples/template, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 45.0, walltime_norm: 7.5 } in.first: { folder: examples/rerun, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 16.0, walltime_norm: 2.6666666666666665 } in.rdf.first: { folder: examples/rerun, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 16.0, walltime_norm: 2.6666666666666665 } in.rdf.rerun: { folder: examples/rerun, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 5.0, walltime_norm: 0.8333333333333334 } -in.read_dump: { folder: examples/rerun, status: "failed, no Total wall time in the output.", walltime: -1 } -in.rerun: { folder: examples/rerun, status: "failed, no Total wall time in the output.", walltime: -1 } -in.lj.ehex: { folder: examples/HEAT, status: "failed, no Total wall time in the output.", walltime: -1 } -in.lj.hex: { folder: examples/HEAT, status: "failed, no Total wall time in the output.", walltime: -1 } -in.spce.ehex: { folder: examples/HEAT, status: "failed, no Total wall time in the output.", walltime: -1 } -in.spce.hex: { folder: examples/HEAT, status: "failed, no Total wall time in the output.", walltime: -1 } -in.vashishta.inp: { folder: examples/vashishta, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.vashishta.sio2: { folder: examples/vashishta, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.vashishta.table.inp: { folder: examples/vashishta, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.vashishta.table.sio2: { folder: examples/vashishta, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.rigid: { folder: examples/rigid, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.rigid.atomfile: { folder: examples/rigid, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.rigid.atomvar: { folder: examples/rigid, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.rigid.early: { folder: examples/rigid, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.read_dump: { folder: examples/rerun, status: "failed, no Total wall time in the output, -------------------------------------------------------------------------- +MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD +with errorcode 1. + +NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. +You may or may not see output from other processes, depending on +exactly when Open MPI kills them. +-------------------------------------------------------------------------- +", walltime: -1 } +in.rerun: { folder: examples/rerun, status: "failed, no Total wall time in the output, -------------------------------------------------------------------------- +MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD +with errorcode 1. + +NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. +You may or may not see output from other processes, depending on +exactly when Open MPI kills them. +-------------------------------------------------------------------------- +", walltime: -1 } +in.lj.ehex: { folder: examples/HEAT, status: "failed, no Total wall time in the output, timeout (180s expired)", walltime: -1 } +in.lj.hex: { folder: examples/HEAT, status: "failed, no Total wall time in the output, timeout (180s expired)", walltime: -1 } +in.spce.ehex: { folder: examples/HEAT, status: "failed, no Total wall time in the output, timeout (180s expired)", walltime: -1 } +in.spce.hex: { folder: examples/HEAT, status: "failed, no Total wall time in the output, timeout (180s expired)", walltime: -1 } +in.vashishta.inp: { folder: examples/vashishta, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.vashishta.sio2: { folder: examples/vashishta, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.vashishta.table.inp: { folder: examples/vashishta, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.vashishta.table.sio2: { folder: examples/vashishta, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.rigid: { folder: examples/rigid, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.rigid.atomfile: { folder: examples/rigid, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.rigid.atomvar: { folder: examples/rigid, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.rigid.early: { folder: examples/rigid, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } in.rigid.gravity: { folder: examples/rigid, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } -in.rigid.infile: { folder: examples/rigid, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.rigid.molecule: { folder: examples/rigid, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.rigid.nve: { folder: examples/rigid, status: "completed, 3 rel thermo checks failed", walltime: 0.0, walltime_norm: 0.0 } -in.rigid.nve.early: { folder: examples/rigid, status: "completed, 3 rel thermo checks failed", walltime: 0.0, walltime_norm: 0.0 } -in.rigid.poems: { folder: examples/rigid, status: "completed, 3 rel thermo checks failed", walltime: 3.0, walltime_norm: 0.5 } -in.rigid.poems2: { folder: examples/rigid, status: "completed, 3 rel thermo checks failed", walltime: 3.0, walltime_norm: 0.5 } -in.rigid.poems3: { folder: examples/rigid, status: "completed, thermo checks passed", walltime: 3.0, walltime_norm: 0.5 } -in.rigid.poems4: { folder: examples/rigid, status: "completed, 3 rel thermo checks failed", walltime: 3.0, walltime_norm: 0.5 } -in.rigid.poems5: { folder: examples/rigid, status: "completed, 3 rel thermo checks failed", walltime: 3.0, walltime_norm: 0.5 } -in.rigid.property: { folder: examples/rigid, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.rigid.small: { folder: examples/rigid, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.rigid.small.infile: { folder: examples/rigid, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.rigid.tnr: { folder: examples/rigid, status: "completed, 22 rel thermo checks failed", walltime: 20.0, walltime_norm: 3.3333333333333335 } +in.rigid.infile: { folder: examples/rigid, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.rigid.molecule: { folder: examples/rigid, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.rigid.nve: { folder: examples/rigid, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 3 }, walltime: 0.0, walltime_norm: 0.0 } +in.rigid.nve.early: { folder: examples/rigid, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 3 }, walltime: 0.0, walltime_norm: 0.0 } +in.rigid.poems: { folder: examples/rigid, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 3 }, walltime: 3.0, walltime_norm: 0.5 } +in.rigid.poems2: { folder: examples/rigid, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 3 }, walltime: 3.0, walltime_norm: 0.5 } +in.rigid.poems3: { folder: examples/rigid, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 4.0, walltime_norm: 0.6666666666666666 } +in.rigid.poems4: { folder: examples/rigid, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 3 }, walltime: 3.0, walltime_norm: 0.5 } +in.rigid.poems5: { folder: examples/rigid, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 3 }, walltime: 3.0, walltime_norm: 0.5 } +in.rigid.property: { folder: examples/rigid, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.rigid.small: { folder: examples/rigid, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.rigid.small.infile: { folder: examples/rigid, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.rigid.tnr: { folder: examples/rigid, status: "completed", failed_checks: { abs_diff_failed: 18, rel_diff_failed: 22 }, walltime: 21.0, walltime_norm: 3.5 } in.voronoi: { folder: examples/voronoi, status: "completed, but no Step nor Loop in the output.", walltime: 6.0, walltime_norm: 1.0 } in.voronoi.2d: { folder: examples/voronoi, status: "completed, but no Step nor Loop in the output.", walltime: 0.0, walltime_norm: 0.0 } in.voronoi.data: { folder: examples/voronoi, status: "completed, but no Step nor Loop in the output.", walltime: 0.0, walltime_norm: 0.0 } -in.ehex: { folder: examples/KAPPA, status: "failed, no Total wall time in the output.", walltime: -1 } -in.heat: { folder: examples/KAPPA, status: "failed, no Total wall time in the output.", walltime: -1 } -in.heatflux: { folder: examples/KAPPA, status: "failed, no Total wall time in the output.", walltime: -1 } -in.langevin: { folder: examples/KAPPA, status: "failed, no Total wall time in the output.", walltime: -1 } -in.mp: { folder: examples/KAPPA, status: "failed, no Total wall time in the output.", walltime: -1 } -in.pour: { folder: examples/pour, status: "completed, thermo checks passed", walltime: 42.0, walltime_norm: 7.0 } -in.pour.2d: { folder: examples/pour, status: "completed, thermo checks passed", walltime: 4.0, walltime_norm: 0.6666666666666666 } -in.pour.2d.molecule: { folder: examples/pour, status: "completed, thermo checks passed", walltime: 5.0, walltime_norm: 0.8333333333333334 } -in.deposit.atom: { folder: examples/deposit, status: "completed, 3 rel thermo checks failed", walltime: 7.0, walltime_norm: 1.1666666666666667 } -in.deposit.molecule: { folder: examples/deposit, status: "completed, 3 rel thermo checks failed", walltime: 8.0, walltime_norm: 1.3333333333333333 } -in.deposit.molecule.rigid-nve-small: { folder: examples/deposit, status: "completed, thermo checks passed", walltime: 9.0, walltime_norm: 1.5 } -in.deposit.molecule.rigid-nvt-small: { folder: examples/deposit, status: "completed, thermo checks passed", walltime: 9.0, walltime_norm: 1.5 } -in.deposit.molecule.rigid-small: { folder: examples/deposit, status: "completed, thermo checks passed", walltime: 8.0, walltime_norm: 1.3333333333333333 } -in.deposit.molecule.shake: { folder: examples/deposit, status: "completed, 3 rel thermo checks failed", walltime: 7.0, walltime_norm: 1.1666666666666667 } -in.charmmfsw: { folder: examples/charmmfsw, status: "completed, thermo checks passed", walltime: 27.0, walltime_norm: 4.5 } -in.indent: { folder: examples/indent, status: "completed, thermo checks passed", walltime: 3.0, walltime_norm: 0.5 } -in.indent.min: { folder: examples/indent, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.qeq.buck: { folder: examples/qeq, status: "completed, thermo checks passed", walltime: 29.0, walltime_norm: 4.833333333333333 } +in.ehex: { folder: examples/KAPPA, status: "failed, no Total wall time in the output, timeout (180s expired)", walltime: -1 } +in.heat: { folder: examples/KAPPA, status: "failed, no Total wall time in the output, timeout (180s expired)", walltime: -1 } +in.heatflux: { folder: examples/KAPPA, status: "failed, no Total wall time in the output, timeout (180s expired)", walltime: -1 } +in.langevin: { folder: examples/KAPPA, status: "failed, no Total wall time in the output, timeout (180s expired)", walltime: -1 } +in.mp: { folder: examples/KAPPA, status: "failed, no Total wall time in the output, timeout (180s expired)", walltime: -1 } +in.pour: { folder: examples/pour, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 20.0, walltime_norm: 3.3333333333333335 } +in.pour.2d: { folder: examples/pour, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.pour.2d.molecule: { folder: examples/pour, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 2.0, walltime_norm: 0.3333333333333333 } +in.deposit.atom: { folder: examples/deposit, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 3 }, walltime: 3.0, walltime_norm: 0.5 } +in.deposit.molecule: { folder: examples/deposit, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 3 }, walltime: 4.0, walltime_norm: 0.6666666666666666 } +in.deposit.molecule.rigid-nve-small: { folder: examples/deposit, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 4.0, walltime_norm: 0.6666666666666666 } +in.deposit.molecule.rigid-nvt-small: { folder: examples/deposit, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 4.0, walltime_norm: 0.6666666666666666 } +in.deposit.molecule.rigid-small: { folder: examples/deposit, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 4.0, walltime_norm: 0.6666666666666666 } +in.deposit.molecule.shake: { folder: examples/deposit, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 3 }, walltime: 4.0, walltime_norm: 0.6666666666666666 } +in.charmmfsw: { folder: examples/charmmfsw, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 17.0, walltime_norm: 2.8333333333333335 } +in.indent: { folder: examples/indent, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 2.0, walltime_norm: 0.3333333333333333 } +in.indent.min: { folder: examples/indent, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.qeq.buck: { folder: examples/qeq, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 21.0, walltime_norm: 3.5 } in.qeq.reaxff: { folder: examples/qeq, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } in.dreiding: { folder: examples/dreiding, status: "completed, error parsing log.lammps into YAML", walltime: 0.0, walltime_norm: 0.0 } -in.22DMH.real: { folder: examples/relres, status: "failed, no Total wall time in the output.", walltime: -1 } -in.22DMH.relres: { folder: examples/relres, status: "failed, incomplete runs", walltime: 10.0, walltime_norm: 1.6666666666666667 } -in.22DMH.respa: { folder: examples/relres, status: "completed, thermo checks passed", walltime: 7.0, walltime_norm: 1.1666666666666667 } +in.22DMH.real: { folder: examples/relres, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 57.0, walltime_norm: 9.5 } +in.22DMH.relres: { folder: examples/relres, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 8.0, walltime_norm: 1.3333333333333333 } +in.22DMH.respa: { folder: examples/relres, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 6.0, walltime_norm: 1.0 } in.track: { folder: examples/tracker, status: "failed, ERROR: Illegal pair_style command (src/MISC/pair_tracker.cpp:221).", walltime: -1 } -in.pour.drum: { folder: examples/granular, status: "completed, thermo checks passed", walltime: 15.0, walltime_norm: 2.5 } -in.pour.flatwall: { folder: examples/granular, status: "completed, thermo checks passed", walltime: 14.0, walltime_norm: 2.3333333333333335 } -in.pour.heat: { folder: examples/granular, status: "failed, no Total wall time in the output.", walltime: -1 } -in.restitution: { folder: examples/granular, status: "completed, thermo checks passed", walltime: 7.0, walltime_norm: 1.1666666666666667 } -in.micelle: { folder: examples/micelle, status: "completed, 1 rel thermo checks failed", walltime: 0.0, walltime_norm: 0.0 } -in.micelle-rigid: { folder: examples/micelle, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.replicate.bond.x: { folder: examples/replicate, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.replicate.bond.x.noloop: { folder: examples/replicate, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.replicate.bond.x.y: { folder: examples/replicate, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.replicate.bond.xy: { folder: examples/replicate, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.replicate.cnt: { folder: examples/replicate, status: "completed, thermo checks passed", walltime: 13.0, walltime_norm: 2.1666666666666665 } -in.srd.mixture: { folder: examples/srd, status: "completed, 3 rel thermo checks failed", walltime: 3.0, walltime_norm: 0.5 } -in.srd.pure: { folder: examples/srd, status: "completed, thermo checks passed", walltime: 6.0, walltime_norm: 1.0 } -in.ttm: { folder: examples/ttm, status: "completed, thermo checks passed", walltime: 17.0, walltime_norm: 2.8333333333333335 } -in.ttm.grid: { folder: examples/ttm, status: "completed, thermo checks passed", walltime: 17.0, walltime_norm: 2.8333333333333335 } -in.ttm.mod: { folder: examples/ttm, status: "completed, thermo checks passed", walltime: 6.0, walltime_norm: 1.0 } -in.colloid: { folder: examples/multi, status: "completed, 3 rel thermo checks failed", walltime: 0.0, walltime_norm: 0.0 } -in.granular: { folder: examples/multi, status: "completed, 3 rel thermo checks failed", walltime: 1.0, walltime_norm: 0.16666666666666666 } -in.powerlaw: { folder: examples/multi, status: "completed, 3 rel thermo checks failed", walltime: 3.0, walltime_norm: 0.5 } -in.msst: { folder: examples/msst, status: "completed, thermo checks passed", walltime: 8.0, walltime_norm: 1.3333333333333333 } -in.gjf.vfull: { folder: examples/gjf, status: "completed, 3 rel thermo checks failed", walltime: 1.0, walltime_norm: 0.16666666666666666 } -in.gjf.vhalf: { folder: examples/gjf, status: "completed, 3 rel thermo checks failed", walltime: 1.0, walltime_norm: 0.16666666666666666 } -in.spin.cobalt_fcc: { folder: examples/SPIN/cobalt_fcc, status: "completed, thermo checks passed", walltime: 3.0, walltime_norm: 0.5 } -in.spin.nickel: { folder: examples/SPIN/nickel, status: "completed, thermo checks passed", walltime: 3.0, walltime_norm: 0.5 } -in.spin.nickel_cubic: { folder: examples/SPIN/nickel, status: "completed, thermo checks passed", walltime: 3.0, walltime_norm: 0.5 } -in.spin.cobalt_hcp: { folder: examples/SPIN/cobalt_hcp, status: "completed, 4 rel thermo checks failed", walltime: 3.0, walltime_norm: 0.5 } -in.spin.iron: { folder: examples/SPIN/iron, status: "completed, 4 rel thermo checks failed", walltime: 1.0, walltime_norm: 0.16666666666666666 } -in.spin.iron_cubic: { folder: examples/SPIN/iron, status: "completed, 2 rel thermo checks failed", walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.pour.drum: { folder: examples/granular, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 10.0, walltime_norm: 1.6666666666666667 } +in.pour.flatwall: { folder: examples/granular, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 10.0, walltime_norm: 1.6666666666666667 } +in.pour.heat: { folder: examples/granular, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 83.0, walltime_norm: 13.833333333333334 } +in.restitution: { folder: examples/granular, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 5.0, walltime_norm: 0.8333333333333334 } +in.micelle: { folder: examples/micelle, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 1 }, walltime: 0.0, walltime_norm: 0.0 } +in.micelle-rigid: { folder: examples/micelle, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.replicate.bond.x: { folder: examples/replicate, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.replicate.bond.x.noloop: { folder: examples/replicate, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.replicate.bond.x.y: { folder: examples/replicate, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.replicate.bond.xy: { folder: examples/replicate, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.replicate.cnt: { folder: examples/replicate, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 8.0, walltime_norm: 1.3333333333333333 } +in.srd.mixture: { folder: examples/srd, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 3 }, walltime: 2.0, walltime_norm: 0.3333333333333333 } +in.srd.pure: { folder: examples/srd, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 4.0, walltime_norm: 0.6666666666666666 } +in.ttm: { folder: examples/ttm, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 11.0, walltime_norm: 1.8333333333333333 } +in.ttm.grid: { folder: examples/ttm, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 11.0, walltime_norm: 1.8333333333333333 } +in.ttm.mod: { folder: examples/ttm, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 4.0, walltime_norm: 0.6666666666666666 } +in.colloid: { folder: examples/multi, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 3 }, walltime: 0.0, walltime_norm: 0.0 } +in.granular: { folder: examples/multi, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 3 }, walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.powerlaw: { folder: examples/multi, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 3 }, walltime: 2.0, walltime_norm: 0.3333333333333333 } +in.msst: { folder: examples/msst, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 6.0, walltime_norm: 1.0 } +in.gjf.vfull: { folder: examples/gjf, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 3 }, walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.gjf.vhalf: { folder: examples/gjf, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 3 }, walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.spin.cobalt_fcc: { folder: examples/SPIN/cobalt_fcc, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 2.0, walltime_norm: 0.3333333333333333 } +in.spin.nickel: { folder: examples/SPIN/nickel, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.spin.nickel_cubic: { folder: examples/SPIN/nickel, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.spin.cobalt_hcp: { folder: examples/SPIN/cobalt_hcp, status: "completed", failed_checks: { abs_diff_failed: 4, rel_diff_failed: 4 }, walltime: 2.0, walltime_norm: 0.3333333333333333 } +in.spin.iron: { folder: examples/SPIN/iron, status: "completed", failed_checks: { abs_diff_failed: 4, rel_diff_failed: 4 }, walltime: 0.0, walltime_norm: 0.0 } +in.spin.iron_cubic: { folder: examples/SPIN/iron, status: "completed", failed_checks: { abs_diff_failed: 2, rel_diff_failed: 2 }, walltime: 0.0, walltime_norm: 0.0 } in.gneb.skyrmion: { folder: examples/SPIN/gneb/skyrmion, status: "failed, ERROR: Did not assign all atoms correctly (src/read_data.cpp:1562).", walltime: -1 } in.gneb.iron: { folder: examples/SPIN/gneb/iron, status: "failed, ERROR: Cannot use NEBSpin with a single replica (src/SPIN/neb_spin.cpp:133).", walltime: -1 } -in.spin.read_data: { folder: examples/SPIN/read_restart, status: "failed, no Total wall time in the output.", walltime: -1 } +in.spin.read_data: { folder: examples/SPIN/read_restart, status: "failed, no Total wall time in the output, -------------------------------------------------------------------------- +MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD +with errorcode 1. + +NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. +You may or may not see output from other processes, depending on +exactly when Open MPI kills them. +-------------------------------------------------------------------------- +", walltime: -1 } in.spin.restart: { folder: examples/SPIN/read_restart, status: "failed, ERROR: Invalid flag in force field section of restart file (src/read_restart.cpp:948).", walltime: -1 } -in.spin.write_restart: { folder: examples/SPIN/read_restart, status: "completed, 2 rel thermo checks failed", walltime: 4.0, walltime_norm: 0.6666666666666666 } -in.spin.bfo_min: { folder: examples/SPIN/spinmin, status: "completed, thermo checks passed", walltime: 10.0, walltime_norm: 1.6666666666666667 } -in.spin.bfo_min_cg: { folder: examples/SPIN/spinmin, status: "completed, thermo checks passed", walltime: 11.0, walltime_norm: 1.8333333333333333 } -in.spin.bfo_min_lbfgs: { folder: examples/SPIN/spinmin, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.spin.iron_min: { folder: examples/SPIN/spinmin, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.spin.setforce: { folder: examples/SPIN/setforce_spin, status: "failed, no Total wall time in the output.", walltime: -1 } -in.spin.bfo: { folder: examples/SPIN/bfo, status: "completed, 2 rel thermo checks failed", walltime: 10.0, walltime_norm: 1.6666666666666667 } -in.spin.iron_dipole_cut: { folder: examples/SPIN/dipole_spin, status: "completed, thermo checks passed", walltime: 9.0, walltime_norm: 1.5 } -in.spin.iron_dipole_ewald: { folder: examples/SPIN/dipole_spin, status: "completed, 1 abs thermo checks failed", walltime: 30.0, walltime_norm: 5.0 } -in.spin.iron_dipole_pppm: { folder: examples/SPIN/dipole_spin, status: "completed, thermo checks passed", walltime: 17.0, walltime_norm: 2.8333333333333335 } -in.spin.iron-nve: { folder: examples/SPIN/test_problems/validation_nve, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 32.0, walltime_norm: 5.333333333333333 } -in.spin.nvt_lattice: { folder: examples/SPIN/test_problems/validation_nvt, status: "failed, no Total wall time in the output.", walltime: -1 } +in.spin.write_restart: { folder: examples/SPIN/read_restart, status: "completed", failed_checks: { abs_diff_failed: 2, rel_diff_failed: 2 }, walltime: 2.0, walltime_norm: 0.3333333333333333 } +in.spin.bfo_min: { folder: examples/SPIN/spinmin, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 6.0, walltime_norm: 1.0 } +in.spin.bfo_min_cg: { folder: examples/SPIN/spinmin, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 7.0, walltime_norm: 1.1666666666666667 } +in.spin.bfo_min_lbfgs: { folder: examples/SPIN/spinmin, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.spin.iron_min: { folder: examples/SPIN/spinmin, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.spin.setforce: { folder: examples/SPIN/setforce_spin, status: "failed, no Total wall time in the output, [fv-az1014-42:16323] *** Process received signal *** +[fv-az1014-42:16323] Signal: Segmentation fault (11) +[fv-az1014-42:16323] Signal code: Address not mapped (1) +[fv-az1014-42:16323] Failing at address: 0x390 +[fv-az1014-42:16323] [ 0] /lib/x86_64-linux-gnu/libc.so.6(+0x42520)[0x7f09e7842520] +[fv-az1014-42:16323] [ 1] /home/runner/work/lammps/lammps/build/lmp(_ZN9LAMMPS_NS11ComputeSpin14compute_vectorEv+0x2d8)[0x5590ad415268] +[fv-az1014-42:16323] [ 2] /home/runner/work/lammps/lammps/build/lmp(_ZN9LAMMPS_NS8Variable8evaluateEPcPPNS0_4TreeEi+0x6e7f)[0x5590ad0078ef] +[fv-az1014-42:16323] [ 3] /home/runner/work/lammps/lammps/build/lmp(_ZN9LAMMPS_NS8Variable13compute_equalEi+0x22b)[0x5590ad00d2ab] +[fv-az1014-42:16323] [ 4] /home/runner/work/lammps/lammps/build/lmp(_ZN9LAMMPS_NS6Thermo16compute_variableEv+0x5b)[0x5590acfbfa6b] +[fv-az1014-42:16323] [ 5] /home/runner/work/lammps/lammps/build/lmp(_ZN9LAMMPS_NS6Thermo7computeEi+0x203)[0x5590acfc9dc3] +[fv-az1014-42:16323] [ 6] /home/runner/work/lammps/lammps/build/lmp(_ZN9LAMMPS_NS6Output5setupEi+0x64)[0x5590acf57f14] +[fv-az1014-42:16323] [ 7] /home/runner/work/lammps/lammps/build/lmp(_ZN9LAMMPS_NS3Min5setupEi+0x57d)[0x5590acee421d] +[fv-az1014-42:16323] [ 8] /home/runner/work/lammps/lammps/build/lmp(_ZN9LAMMPS_NS8Minimize7commandEiPPc+0x1d7)[0x5590acee5a67] +[fv-az1014-42:16323] [ 9] /home/runner/work/lammps/lammps/build/lmp(_ZN9LAMMPS_NS5Input15execute_commandEv+0xb1d)[0x5590ace91b9d] +[fv-az1014-42:16323] [10] /home/runner/work/lammps/lammps/build/lmp(_ZN9LAMMPS_NS5Input4fileEv+0x19e)[0x5590ace91f5e] +[fv-az1014-42:16323] [11] /home/runner/work/lammps/lammps/build/lmp(main+0x51)[0x5590ace7ed41] +[fv-az1014-42:16323] [12] /lib/x86_64-linux-gnu/libc.so.6(+0x29d90)[0x7f09e7829d90] +[fv-az1014-42:16323] [13] /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80)[0x7f09e7829e40] +[fv-az1014-42:16323] [14] /home/runner/work/lammps/lammps/build/lmp(_start+0x25)[0x5590ace834e5] +[fv-az1014-42:16323] *** End of error message *** +Segmentation fault (core dumped) +", walltime: -1 } +in.spin.bfo: { folder: examples/SPIN/bfo, status: "completed", failed_checks: { abs_diff_failed: 2, rel_diff_failed: 2 }, walltime: 7.0, walltime_norm: 1.1666666666666667 } +in.spin.iron_dipole_cut: { folder: examples/SPIN/dipole_spin, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 6.0, walltime_norm: 1.0 } +in.spin.iron_dipole_ewald: { folder: examples/SPIN/dipole_spin, status: "completed", failed_checks: { abs_diff_failed: 1, rel_diff_failed: 0 }, walltime: 20.0, walltime_norm: 3.3333333333333335 } +in.spin.iron_dipole_pppm: { folder: examples/SPIN/dipole_spin, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 11.0, walltime_norm: 1.8333333333333333 } +in.spin.iron-nve: { folder: examples/SPIN/test_problems/validation_nve, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 19.0, walltime_norm: 3.1666666666666665 } +in.spin.nvt_lattice: { folder: examples/SPIN/test_problems/validation_nvt, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 95.0, walltime_norm: 15.833333333333334 } in.spin.nvt_spin: { folder: examples/SPIN/test_problems/validation_nvt, status: "failed, ERROR: Fix langevin period must be > 0.0 (src/fix_langevin.cpp:80).", walltime: -1 } in.mliap.ace.compute: { folder: examples/mliap, status: "completed, but no Step nor Loop in the output.", walltime: 0.0, walltime_norm: 0.0 } -in.mliap.nn.Cu: { folder: examples/mliap, status: "completed, thermo checks passed", walltime: 6.0, walltime_norm: 1.0 } -in.mliap.nn.Ta06A: { folder: examples/mliap, status: "completed, thermo checks passed", walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.mliap.nn.Cu: { folder: examples/mliap, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 4.0, walltime_norm: 0.6666666666666666 } +in.mliap.nn.Ta06A: { folder: examples/mliap, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 1.0, walltime_norm: 0.16666666666666666 } in.mliap.pytorch.Ta06A: { folder: examples/mliap, status: "failed, ERROR: Using pair_style mliap model mliappy requires ML-IAP with python support (src/ML-IAP/pair_mliap.cpp:173).", walltime: -1 } in.mliap.pytorch.ace: { folder: examples/mliap, status: "failed, ERROR: Using pair_style mliap model mliappy requires ML-IAP with python support (src/ML-IAP/pair_mliap.cpp:173).", walltime: -1 } in.mliap.pytorch.ace.NN: { folder: examples/mliap, status: "failed, ERROR: Using pair_style mliap model mliappy requires ML-IAP with python support (src/ML-IAP/pair_mliap.cpp:173).", walltime: -1 } in.mliap.pytorch.relu1hidden: { folder: examples/mliap, status: "failed, ERROR: Using pair_style mliap model mliappy requires ML-IAP with python support (src/ML-IAP/pair_mliap.cpp:173).", walltime: -1 } -in.mliap.quadratic.compute: { folder: examples/mliap, status: "failed, no Total wall time in the output.", walltime: -1 } -in.mliap.snap.Ta06A: { folder: examples/mliap, status: "completed, thermo checks passed", walltime: 1.0, walltime_norm: 0.16666666666666666 } -in.mliap.snap.WBe.PRB2019: { folder: examples/mliap, status: "completed, thermo checks passed", walltime: 4.0, walltime_norm: 0.6666666666666666 } -in.mliap.snap.chem: { folder: examples/mliap, status: "completed, thermo checks passed", walltime: 26.0, walltime_norm: 4.333333333333333 } -in.mliap.snap.compute: { folder: examples/mliap, status: "failed, no Total wall time in the output.", walltime: -1 } -in.mliap.snap.quadratic: { folder: examples/mliap, status: "completed, thermo checks passed", walltime: 2.0, walltime_norm: 0.3333333333333333 } +in.mliap.quadratic.compute: { folder: examples/mliap, status: "failed, no Total wall time in the output, munmap_chunk(): invalid pointer +[fv-az1014-42:16535] *** Process received signal *** +[fv-az1014-42:16535] Signal: Aborted (6) +[fv-az1014-42:16535] Signal code: (-6) +corrupted double-linked list +Aborted (core dumped) +", walltime: -1 } +in.mliap.snap.Ta06A: { folder: examples/mliap, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.mliap.snap.WBe.PRB2019: { folder: examples/mliap, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 2.0, walltime_norm: 0.3333333333333333 } +in.mliap.snap.chem: { folder: examples/mliap, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 15.0, walltime_norm: 2.5 } +in.mliap.snap.compute: { folder: examples/mliap, status: "failed, no Total wall time in the output, timeout (180s expired)", walltime: -1 } +in.mliap.snap.quadratic: { folder: examples/mliap, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 1.0, walltime_norm: 0.16666666666666666 } in.mliap.so3.Ni_Mo: { folder: examples/mliap, status: "completed, but no Step nor Loop in the output.", walltime: 0.0, walltime_norm: 0.0 } -in.mliap.so3.nn.Si: { folder: examples/mliap, status: "completed, thermo checks passed", walltime: 4.0, walltime_norm: 0.6666666666666666 } +in.mliap.so3.nn.Si: { folder: examples/mliap, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 3.0, walltime_norm: 0.5 } in.mliap.unified.lj.Ar: { folder: examples/mliap, status: "failed, ERROR: Could not process Python string: .", walltime: -1 } in.run: { folder: examples/mliap/jax, status: "failed, ERROR: Using pair_style mliap unified requires ML-IAP with python support (src/ML-IAP/pair_mliap.cpp:213).", walltime: -1 } -in.eim: { folder: examples/eim, status: "completed, 2 rel thermo checks failed", walltime: 3.0, walltime_norm: 0.5 } -in.shear: { folder: examples/shear, status: "completed, thermo checks passed", walltime: 6.0, walltime_norm: 1.0 } -in.shear.void: { folder: examples/shear, status: "completed, thermo checks passed", walltime: 5.0, walltime_norm: 0.8333333333333334 } +in.eim: { folder: examples/eim, status: "completed", failed_checks: { abs_diff_failed: 2, rel_diff_failed: 2 }, walltime: 3.0, walltime_norm: 0.5 } +in.shear: { folder: examples/shear, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 4.0, walltime_norm: 0.6666666666666666 } +in.shear.void: { folder: examples/shear, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 3.0, walltime_norm: 0.5 } in.aimd.alone: { folder: examples/mdi, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } in.aimd.driver: { folder: examples/mdi, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'mdi/qm' is part of the MDI package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } in.aimd.driver.plugin: { folder: examples/mdi, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'mdi/qm' is part of the MDI package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } @@ -151,117 +202,117 @@ in.snapshot.alone: { folder: examples/mdi, status: "completed, numerical checks in.snapshot.driver: { folder: examples/mdi, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'mdi/qm' is part of the MDI package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } in.snapshot.driver.plugin: { folder: examples/mdi, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'mdi/qm' is part of the MDI package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } in.snapshot.engine: { folder: examples/mdi, status: "failed, unknown command, package not installed, ERROR: Unknown command: mdi engine (src/input.cpp:314)", walltime: -1 } -in.lammps: { folder: examples/PACKAGES/dpd-smooth/2d-diffusion, status: "failed, no Total wall time in the output.", walltime: -1 } -in.lammps: { folder: examples/PACKAGES/dpd-smooth/2d-diffusion-in-shear-flow, status: "failed, no Total wall time in the output.", walltime: -1 } -in.lammps: { folder: examples/PACKAGES/dpd-smooth/equipartition-verification, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 49.0, walltime_norm: 8.166666666666666 } +in.lammps: { folder: examples/PACKAGES/dpd-smooth/2d-diffusion, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 57.0, walltime_norm: 9.5 } +in.lammps: { folder: examples/PACKAGES/dpd-smooth/2d-diffusion-in-shear-flow, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 102.0, walltime_norm: 17.0 } +in.lammps: { folder: examples/PACKAGES/dpd-smooth/equipartition-verification, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 41.0, walltime_norm: 6.833333333333333 } in.fitpod: { folder: examples/PACKAGES/pod/InP, status: "failed, ERROR: Cannot fit potential without data files. The data paths may not be valid. Please check the data paths in the POD data file. (src/ML-POD/fitpod_command.cpp:718).", walltime: -1 } -in.pod: { folder: examples/PACKAGES/pod/InP, status: "completed, thermo checks passed", walltime: 3.0, walltime_norm: 0.5 } +in.pod: { folder: examples/PACKAGES/pod/InP, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 2.0, walltime_norm: 0.3333333333333333 } in.fitpod: { folder: examples/PACKAGES/pod/Ta, status: "completed, but no Step nor Loop in the output.", walltime: 0.0, walltime_norm: 0.0 } -in.pod: { folder: examples/PACKAGES/pod/Ta, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.pod: { folder: examples/PACKAGES/pod/Ta, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } in.pod.compute: { folder: examples/PACKAGES/pod/Ta, status: "failed, ERROR: Per-atom data too large (src/ML-POD/compute_podd_atom.cpp:62).", walltime: -1 } -in.duplex2: { folder: examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2, status: "completed, 1 rel thermo checks failed", walltime: 19.0, walltime_norm: 3.1666666666666665 } -in.duplex2: { folder: examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file, status: "completed, 1 rel thermo checks failed", walltime: 19.0, walltime_norm: 3.1666666666666665 } -in.duplex2: { folder: examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2, status: "completed, thermo checks passed", walltime: 21.0, walltime_norm: 3.5 } -in.duplex1: { folder: examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1, status: "completed, thermo checks passed", walltime: 10.0, walltime_norm: 1.6666666666666667 } -in.duplex1: { folder: examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file, status: "completed, thermo checks passed", walltime: 10.0, walltime_norm: 1.6666666666666667 } -in.duplex2: { folder: examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2, status: "completed, thermo checks passed", walltime: 24.0, walltime_norm: 4.0 } -in.duplex1: { folder: examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1, status: "completed, thermo checks passed", walltime: 12.0, walltime_norm: 2.0 } -in.dsring: { folder: examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring, status: "completed, thermo checks passed", walltime: 46.0, walltime_norm: 7.666666666666667 } -in.duplex1: { folder: examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file, status: "completed, thermo checks passed", walltime: 11.0, walltime_norm: 1.8333333333333333 } -in.duplex4.4type: { folder: examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp, status: "completed, thermo checks passed", walltime: 50.0, walltime_norm: 8.333333333333334 } -in.duplex4.8type: { folder: examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp, status: "completed, thermo checks passed", walltime: 50.0, walltime_norm: 8.333333333333334 } -in.duplex3: { folder: examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3, status: "completed, thermo checks passed", walltime: 11.0, walltime_norm: 1.8333333333333333 } -in.duplex2: { folder: examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/duplex2, status: "completed, thermo checks passed", walltime: 19.0, walltime_norm: 3.1666666666666665 } -in.duplex2: { folder: examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file, status: "completed, thermo checks passed", walltime: 19.0, walltime_norm: 3.1666666666666665 } -in.duplex2: { folder: examples/PACKAGES/cgdna/examples/lj_units/oxDNA/duplex2, status: "completed, thermo checks passed", walltime: 22.0, walltime_norm: 3.6666666666666665 } -in.duplex1: { folder: examples/PACKAGES/cgdna/examples/lj_units/oxDNA/duplex1, status: "completed, thermo checks passed", walltime: 10.0, walltime_norm: 1.6666666666666667 } -in.duplex1: { folder: examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file, status: "completed, thermo checks passed", walltime: 10.0, walltime_norm: 1.6666666666666667 } -in.duplex2: { folder: examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex2, status: "completed, thermo checks passed", walltime: 24.0, walltime_norm: 4.0 } -in.duplex1: { folder: examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex1, status: "completed, thermo checks passed", walltime: 11.0, walltime_norm: 1.8333333333333333 } -in.dsring: { folder: examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/dsring, status: "completed, thermo checks passed", walltime: 46.0, walltime_norm: 7.666666666666667 } -in.duplex1: { folder: examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file, status: "completed, thermo checks passed", walltime: 11.0, walltime_norm: 1.8333333333333333 } -in.duplex4.4type: { folder: examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp, status: "completed, thermo checks passed", walltime: 50.0, walltime_norm: 8.333333333333334 } -in.duplex4.8type: { folder: examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp, status: "completed, thermo checks passed", walltime: 50.0, walltime_norm: 8.333333333333334 } -in.duplex3: { folder: examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex3, status: "completed, thermo checks passed", walltime: 11.0, walltime_norm: 1.8333333333333333 } +in.duplex2: { folder: examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 1 }, walltime: 22.0, walltime_norm: 3.6666666666666665 } +in.duplex2: { folder: examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 1 }, walltime: 19.0, walltime_norm: 3.1666666666666665 } +in.duplex2: { folder: examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 21.0, walltime_norm: 3.5 } +in.duplex1: { folder: examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 10.0, walltime_norm: 1.6666666666666667 } +in.duplex1: { folder: examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 10.0, walltime_norm: 1.6666666666666667 } +in.duplex2: { folder: examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 24.0, walltime_norm: 4.0 } +in.duplex1: { folder: examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 11.0, walltime_norm: 1.8333333333333333 } +in.dsring: { folder: examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 46.0, walltime_norm: 7.666666666666667 } +in.duplex1: { folder: examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 11.0, walltime_norm: 1.8333333333333333 } +in.duplex4.4type: { folder: examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 51.0, walltime_norm: 8.5 } +in.duplex4.8type: { folder: examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 50.0, walltime_norm: 8.333333333333334 } +in.duplex3: { folder: examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 11.0, walltime_norm: 1.8333333333333333 } +in.duplex2: { folder: examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/duplex2, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 19.0, walltime_norm: 3.1666666666666665 } +in.duplex2: { folder: examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 19.0, walltime_norm: 3.1666666666666665 } +in.duplex2: { folder: examples/PACKAGES/cgdna/examples/lj_units/oxDNA/duplex2, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 22.0, walltime_norm: 3.6666666666666665 } +in.duplex1: { folder: examples/PACKAGES/cgdna/examples/lj_units/oxDNA/duplex1, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 10.0, walltime_norm: 1.6666666666666667 } +in.duplex1: { folder: examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 10.0, walltime_norm: 1.6666666666666667 } +in.duplex2: { folder: examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex2, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 25.0, walltime_norm: 4.166666666666667 } +in.duplex1: { folder: examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex1, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 11.0, walltime_norm: 1.8333333333333333 } +in.dsring: { folder: examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/dsring, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 46.0, walltime_norm: 7.666666666666667 } +in.duplex1: { folder: examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 11.0, walltime_norm: 1.8333333333333333 } +in.duplex4.4type: { folder: examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 50.0, walltime_norm: 8.333333333333334 } +in.duplex4.8type: { folder: examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 50.0, walltime_norm: 8.333333333333334 } +in.duplex3: { folder: examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex3, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 11.0, walltime_norm: 1.8333333333333333 } in.temper_npt: { folder: examples/PACKAGES/temper_npt, status: "failed, ERROR: World variable count doesn't match # of partitions (src/variable.cpp:255).", walltime: -1 } in.peptide-plumed: { folder: examples/PACKAGES/plumed, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'plumed' is part of the PLUMED package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } -in.methanol: { folder: examples/PACKAGES/bocs, status: "completed, 4 rel thermo checks failed", walltime: 23.0, walltime_norm: 3.8333333333333335 } -in.pedone.melt: { folder: examples/PACKAGES/pedone, status: "completed, 2 rel thermo checks failed", walltime: 13.0, walltime_norm: 2.1666666666666665 } -in.pedone.relax: { folder: examples/PACKAGES/pedone, status: "completed, 2 rel thermo checks failed", walltime: 16.0, walltime_norm: 2.6666666666666665 } -in.methanol_implicit_water: { folder: examples/PACKAGES/local_density/methanol_implicit_water, status: "failed, no Total wall time in the output.", walltime: -1 } -in.benzene_water: { folder: examples/PACKAGES/local_density/benzene_water, status: "completed, but no Step nor Loop in the output.", walltime: 24.0, walltime_norm: 4.0 } +in.methanol: { folder: examples/PACKAGES/bocs, status: "completed", failed_checks: { abs_diff_failed: 4, rel_diff_failed: 4 }, walltime: 23.0, walltime_norm: 3.8333333333333335 } +in.pedone.melt: { folder: examples/PACKAGES/pedone, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 2 }, walltime: 13.0, walltime_norm: 2.1666666666666665 } +in.pedone.relax: { folder: examples/PACKAGES/pedone, status: "completed", failed_checks: { abs_diff_failed: 2, rel_diff_failed: 2 }, walltime: 15.0, walltime_norm: 2.5 } +in.methanol_implicit_water: { folder: examples/PACKAGES/local_density/methanol_implicit_water, status: "completed, but no Step nor Loop in the output.", walltime: 62.0, walltime_norm: 10.333333333333334 } +in.benzene_water: { folder: examples/PACKAGES/local_density/benzene_water, status: "completed, but no Step nor Loop in the output.", walltime: 25.0, walltime_norm: 4.166666666666667 } in.gauss-diel: { folder: examples/PACKAGES/gauss_diel, status: "completed, error parsing log.lammps into YAML", walltime: 8.0, walltime_norm: 1.3333333333333333 } in.gauss-diel-cg: { folder: examples/PACKAGES/gauss_diel, status: "completed, error parsing log.lammps into YAML", walltime: 3.0, walltime_norm: 0.5 } in.gauss-diel-split: { folder: examples/PACKAGES/gauss_diel, status: "completed, error parsing log.lammps into YAML", walltime: 3.0, walltime_norm: 0.5 } in.alloy: { folder: examples/PACKAGES/alchemy, status: "failed, ERROR: World variable count doesn't match # of partitions (src/variable.cpp:255).", walltime: -1 } in.twowater: { folder: examples/PACKAGES/alchemy, status: "failed, ERROR: World variable count doesn't match # of partitions (src/variable.cpp:255).", walltime: -1 } -in.sds-hybrid: { folder: examples/PACKAGES/cgspica/sds-monolayer, status: "completed, thermo checks passed", walltime: 6.0, walltime_norm: 1.0 } -in.sds-regular: { folder: examples/PACKAGES/cgspica/sds-monolayer, status: "completed, thermo checks passed", walltime: 6.0, walltime_norm: 1.0 } -in.pegc12e8: { folder: examples/PACKAGES/cgspica/peg-verlet, status: "failed, no Total wall time in the output.", walltime: -1 } -in.pegc12e8-angle: { folder: examples/PACKAGES/cgspica/peg-verlet, status: "failed, no Total wall time in the output.", walltime: -1 } -in.hkust1: { folder: examples/PACKAGES/mofff, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.hkust1_long: { folder: examples/PACKAGES/mofff, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.e3b-tip4p2005: { folder: examples/PACKAGES/e3b, status: "completed, thermo checks passed", walltime: 2.0, walltime_norm: 0.3333333333333333 } +in.sds-hybrid: { folder: examples/PACKAGES/cgspica/sds-monolayer, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 6.0, walltime_norm: 1.0 } +in.sds-regular: { folder: examples/PACKAGES/cgspica/sds-monolayer, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 6.0, walltime_norm: 1.0 } +in.pegc12e8: { folder: examples/PACKAGES/cgspica/peg-verlet, status: "completed, error parsing log.lammps into YAML", walltime: 69.0, walltime_norm: 11.5 } +in.pegc12e8-angle: { folder: examples/PACKAGES/cgspica/peg-verlet, status: "completed, error parsing log.lammps into YAML", walltime: 69.0, walltime_norm: 11.5 } +in.hkust1: { folder: examples/PACKAGES/mofff, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.hkust1_long: { folder: examples/PACKAGES/mofff, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.e3b-tip4p2005: { folder: examples/PACKAGES/e3b, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 2.0, walltime_norm: 0.3333333333333333 } in.uf3.Nb: { folder: examples/PACKAGES/uf3, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } -in.fep01.lmp: { folder: examples/PACKAGES/fep/CC-CO/fep01, status: "failed, no Total wall time in the output.", walltime: -1 } -in.fep10.lmp: { folder: examples/PACKAGES/fep/CC-CO/fep10, status: "failed, no Total wall time in the output.", walltime: -1 } -in.insertion: { folder: examples/PACKAGES/fep/C7inEthanol/fep01, status: "failed, no Total wall time in the output.", walltime: -1 } -in.deletion: { folder: examples/PACKAGES/fep/C7inEthanol/fep10, status: "failed, no Total wall time in the output.", walltime: -1 } -in.fep01.lmp: { folder: examples/PACKAGES/fep/CH4-CF4/fep01, status: "failed, no Total wall time in the output.", walltime: -1 } -in.fep10.lmp: { folder: examples/PACKAGES/fep/CH4-CF4/fep10, status: "failed, no Total wall time in the output.", walltime: -1 } -in.bar10.lmp: { folder: examples/PACKAGES/fep/CH4-CF4/bar10, status: "failed, no Total wall time in the output.", walltime: -1 } -in.bar01.lmp: { folder: examples/PACKAGES/fep/CH4-CF4/bar01, status: "failed, no Total wall time in the output.", walltime: -1 } -in.fep01.lmp: { folder: examples/PACKAGES/fep/CH4hyd/fep01, status: "failed, no Total wall time in the output.", walltime: -1 } -in.fdti01.lmp: { folder: examples/PACKAGES/fep/CH4hyd/fdti01, status: "failed, no Total wall time in the output.", walltime: -1 } -in.fep10.lmp: { folder: examples/PACKAGES/fep/CH4hyd/fep10, status: "failed, no Total wall time in the output.", walltime: -1 } -in.fdti10.lmp: { folder: examples/PACKAGES/fep/CH4hyd/fdti10, status: "failed, no Total wall time in the output.", walltime: -1 } -in.spce.lmp: { folder: examples/PACKAGES/fep/ta, status: "failed, no Total wall time in the output.", walltime: -1 } +in.fep01.lmp: { folder: examples/PACKAGES/fep/CC-CO/fep01, status: "failed, no Total wall time in the output, timeout (180s expired)", walltime: -1 } +in.fep10.lmp: { folder: examples/PACKAGES/fep/CC-CO/fep10, status: "failed, no Total wall time in the output, timeout (180s expired)", walltime: -1 } +in.insertion: { folder: examples/PACKAGES/fep/C7inEthanol/fep01, status: "failed, no Total wall time in the output, timeout (180s expired)", walltime: -1 } +in.deletion: { folder: examples/PACKAGES/fep/C7inEthanol/fep10, status: "failed, no Total wall time in the output, timeout (180s expired)", walltime: -1 } +in.fep01.lmp: { folder: examples/PACKAGES/fep/CH4-CF4/fep01, status: "failed, no Total wall time in the output, timeout (180s expired)", walltime: -1 } +in.fep10.lmp: { folder: examples/PACKAGES/fep/CH4-CF4/fep10, status: "failed, no Total wall time in the output, timeout (180s expired)", walltime: -1 } +in.bar10.lmp: { folder: examples/PACKAGES/fep/CH4-CF4/bar10, status: "failed, no Total wall time in the output, timeout (180s expired)", walltime: -1 } +in.bar01.lmp: { folder: examples/PACKAGES/fep/CH4-CF4/bar01, status: "failed, no Total wall time in the output, timeout (180s expired)", walltime: -1 } +in.fep01.lmp: { folder: examples/PACKAGES/fep/CH4hyd/fep01, status: "failed, no Total wall time in the output, timeout (180s expired)", walltime: -1 } +in.fdti01.lmp: { folder: examples/PACKAGES/fep/CH4hyd/fdti01, status: "failed, no Total wall time in the output, timeout (180s expired)", walltime: -1 } +in.fep10.lmp: { folder: examples/PACKAGES/fep/CH4hyd/fep10, status: "failed, no Total wall time in the output, timeout (180s expired)", walltime: -1 } +in.fdti10.lmp: { folder: examples/PACKAGES/fep/CH4hyd/fdti10, status: "failed, no Total wall time in the output, timeout (180s expired)", walltime: -1 } +in.spce.lmp: { folder: examples/PACKAGES/fep/ta, status: "failed, no Total wall time in the output, timeout (180s expired)", walltime: -1 } in.gap: { folder: examples/PACKAGES/quip, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized pair style 'quip' is part of the ML-QUIP package which is not enabled in this LAMMPS binary. (src/force.cpp:275)", walltime: -1 } in.molecular: { folder: examples/PACKAGES/quip, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized pair style 'quip' is part of the ML-QUIP package which is not enabled in this LAMMPS binary. (src/force.cpp:275)", walltime: -1 } in.sw: { folder: examples/PACKAGES/quip, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized pair style 'quip' is part of the ML-QUIP package which is not enabled in this LAMMPS binary. (src/force.cpp:275)", walltime: -1 } in.srp_react: { folder: examples/PACKAGES/srp_react, status: "failed, ERROR: Invalid bond type 0 for pair style srp (src/MISC/pair_srp.cpp:403).", walltime: -1 } -in.spce: { folder: examples/PACKAGES/manybody_table, status: "completed, 3 rel thermo checks failed", walltime: 9.0, walltime_norm: 1.5 } -in.spce2: { folder: examples/PACKAGES/manybody_table, status: "completed, 3 rel thermo checks failed", walltime: 11.0, walltime_norm: 1.8333333333333333 } -in.spce_sw: { folder: examples/PACKAGES/manybody_table, status: "completed, 1 rel thermo checks failed", walltime: 9.0, walltime_norm: 1.5 } +in.spce: { folder: examples/PACKAGES/manybody_table, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 3 }, walltime: 5.0, walltime_norm: 0.8333333333333334 } +in.spce2: { folder: examples/PACKAGES/manybody_table, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 3 }, walltime: 6.0, walltime_norm: 1.0 } +in.spce_sw: { folder: examples/PACKAGES/manybody_table, status: "completed", failed_checks: { abs_diff_failed: 1, rel_diff_failed: 1 }, walltime: 5.0, walltime_norm: 0.8333333333333334 } in.confined: { folder: examples/PACKAGES/dielectric, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } in.nopbc: { folder: examples/PACKAGES/dielectric, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } -in.methane_qtb: { folder: examples/PACKAGES/qtb/methane_qtb, status: "completed, thermo checks passed", walltime: 19.0, walltime_norm: 3.1666666666666665 } -in.alpha_quartz_qtb: { folder: examples/PACKAGES/qtb/alpha_quartz_qtb, status: "completed, 2 rel thermo checks failed", walltime: 27.0, walltime_norm: 4.5 } -in.alpha_quartz_qbmsst: { folder: examples/PACKAGES/qtb/alpha_quartz_qbmsst, status: "failed, no Total wall time in the output.", walltime: -1 } -in.methane_qbmsst: { folder: examples/PACKAGES/qtb/methane_qbmsst, status: "failed, no Total wall time in the output.", walltime: -1 } -in.tmd: { folder: examples/PACKAGES/tmd, status: "completed, error parsing log.lammps into YAML", walltime: 10.0, walltime_norm: 1.6666666666666667 } -in.meam-spline.Si: { folder: examples/PACKAGES/meam_spline, status: "completed, thermo checks passed", walltime: 4.0, walltime_norm: 0.6666666666666666 } -in.meam-spline.TiO2: { folder: examples/PACKAGES/meam_spline, status: "failed, no Total wall time in the output.", walltime: -1 } +in.methane_qtb: { folder: examples/PACKAGES/qtb/methane_qtb, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 9.0, walltime_norm: 1.5 } +in.alpha_quartz_qtb: { folder: examples/PACKAGES/qtb/alpha_quartz_qtb, status: "completed", failed_checks: { abs_diff_failed: 2, rel_diff_failed: 2 }, walltime: 10.0, walltime_norm: 1.6666666666666667 } +in.alpha_quartz_qbmsst: { folder: examples/PACKAGES/qtb/alpha_quartz_qbmsst, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 3 }, walltime: 42.0, walltime_norm: 7.0 } +in.methane_qbmsst: { folder: examples/PACKAGES/qtb/methane_qbmsst, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 97.0, walltime_norm: 16.166666666666668 } +in.tmd: { folder: examples/PACKAGES/tmd, status: "completed, error parsing log.lammps into YAML", walltime: 4.0, walltime_norm: 0.6666666666666666 } +in.meam-spline.Si: { folder: examples/PACKAGES/meam_spline, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 2.0, walltime_norm: 0.3333333333333333 } +in.meam-spline.TiO2: { folder: examples/PACKAGES/meam_spline, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 79.0, walltime_norm: 13.166666666666666 } in.silicon: { folder: examples/PACKAGES/phonon/dynamical_matrix_command/Silicon, status: "completed, but no Step nor Loop in the output.", walltime: 0.0, walltime_norm: 0.0 } -in.EAM3D: { folder: examples/PACKAGES/phonon/3-3D-FCC-Cu-EAM, status: "failed, no Total wall time in the output.", walltime: -1 } -in.disp: { folder: examples/PACKAGES/phonon/3-3D-FCC-Cu-EAM, status: "failed, unknown command, package not installed, ERROR: Unknown command: 1 (src/input.cpp:314)", walltime: -1 } -in.disp2: { folder: examples/PACKAGES/phonon/3-3D-FCC-Cu-EAM, status: "failed, unknown command, package not installed, ERROR: Unknown command: 1 (src/input.cpp:314)", walltime: -1 } +in.EAM3D: { folder: examples/PACKAGES/phonon/3-3D-FCC-Cu-EAM, status: "failed, no Total wall time in the output, timeout (180s expired)", walltime: -1 } +in.disp: { folder: examples/PACKAGES/phonon/3-3D-FCC-Cu-EAM, status: "skipped", walltime: -2 } +in.disp2: { folder: examples/PACKAGES/phonon/3-3D-FCC-Cu-EAM, status: "skipped", walltime: -2 } in.dos: { folder: examples/PACKAGES/phonon/3-3D-FCC-Cu-EAM, status: "skipped", walltime: -2 } -in.Ana: { folder: examples/PACKAGES/phonon/1-1D-mono, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 9.0, walltime_norm: 1.5 } -in.disp: { folder: examples/PACKAGES/phonon/1-1D-mono, status: "failed, unknown command, package not installed, ERROR: Unknown command: 1 (src/input.cpp:314)", walltime: -1 } -in.Ana: { folder: examples/PACKAGES/phonon/2-1D-diatomic, status: "completed, thermo checks passed", walltime: 24.0, walltime_norm: 4.0 } -in.disp: { folder: examples/PACKAGES/phonon/2-1D-diatomic, status: "failed, unknown command, package not installed, ERROR: Unknown command: 10 (src/input.cpp:314)", walltime: -1 } -in.disp: { folder: examples/PACKAGES/phonon/4-Graphene, status: "failed, unknown command, package not installed, ERROR: Unknown command: 100 (src/input.cpp:314)", walltime: -1 } -in.graphene: { folder: examples/PACKAGES/phonon/4-Graphene, status: "failed, no Total wall time in the output.", walltime: -1 } +in.Ana: { folder: examples/PACKAGES/phonon/1-1D-mono, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 6.0, walltime_norm: 1.0 } +in.disp: { folder: examples/PACKAGES/phonon/1-1D-mono, status: "skipped", walltime: -2 } +in.Ana: { folder: examples/PACKAGES/phonon/2-1D-diatomic, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 17.0, walltime_norm: 2.8333333333333335 } +in.disp: { folder: examples/PACKAGES/phonon/2-1D-diatomic, status: "skipped", walltime: -2 } +in.disp: { folder: examples/PACKAGES/phonon/4-Graphene, status: "skipped", walltime: -2 } +in.graphene: { folder: examples/PACKAGES/phonon/4-Graphene, status: "failed, no Total wall time in the output, timeout (180s expired)", walltime: -1 } in.dpde-shardlow: { folder: examples/PACKAGES/dpd-react/dpde-shardlow, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } -in.dpde-vv: { folder: examples/PACKAGES/dpd-react/dpde-vv, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 18.0, walltime_norm: 3.0 } +in.dpde-vv: { folder: examples/PACKAGES/dpd-react/dpde-vv, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 14.0, walltime_norm: 2.3333333333333335 } in.dpd-shardlow: { folder: examples/PACKAGES/dpd-react/dpd-shardlow, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } -in.dpd-vv: { folder: examples/PACKAGES/dpd-react/dpd-vv, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 14.0, walltime_norm: 2.3333333333333335 } +in.dpd-vv: { folder: examples/PACKAGES/dpd-react/dpd-vv, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 11.0, walltime_norm: 1.8333333333333333 } in.dpdp-shardlow: { folder: examples/PACKAGES/dpd-react/dpdp-shardlow, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } -in.multi-lucy: { folder: examples/PACKAGES/dpd-react/multi-lucy, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 2.0, walltime_norm: 0.3333333333333333 } -in.dpdh-shardlow: { folder: examples/PACKAGES/dpd-react/dpdh-shardlow, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 4.0, walltime_norm: 0.6666666666666666 } +in.multi-lucy: { folder: examples/PACKAGES/dpd-react/multi-lucy, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.dpdh-shardlow: { folder: examples/PACKAGES/dpd-react/dpdh-shardlow, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 3.0, walltime_norm: 0.5 } in.dpdrx-shardlow: { folder: examples/PACKAGES/dpd-react/dpdrx-shardlow, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } -in.GD: { folder: examples/PACKAGES/flow_gauss, status: "completed, thermo checks passed", walltime: 2.0, walltime_norm: 0.3333333333333333 } -in.basal: { folder: examples/PACKAGES/basal, status: "failed, no Total wall time in the output.", walltime: -1 } +in.GD: { folder: examples/PACKAGES/flow_gauss, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.basal: { folder: examples/PACKAGES/basal, status: "failed, no Total wall time in the output, timeout (180s expired)", walltime: -1 } in.cascade_AlCu: { folder: examples/PACKAGES/electron_stopping, status: "failed, ERROR: Must set 'extscalar' when setting 'scalar_flag' for fix electron/stopping/fit. Contact the developer. (src/fix.cpp:135).", walltime: -1 } in.cascade_SiSi: { folder: examples/PACKAGES/electron_stopping, status: "failed, ERROR: Must set 'extscalar' when setting 'scalar_flag' for fix electron/stopping/fit. Contact the developer. (src/fix.cpp:135).", walltime: -1 } -in.elstop: { folder: examples/PACKAGES/electron_stopping, status: "completed, thermo checks passed", walltime: 33.0, walltime_norm: 5.5 } -in.elstop.only: { folder: examples/PACKAGES/electron_stopping, status: "completed, thermo checks passed", walltime: 3.0, walltime_norm: 0.5 } -in.chreg-acid: { folder: examples/PACKAGES/charge_regulation, status: "completed, 1 rel thermo checks failed", walltime: 2.0, walltime_norm: 0.3333333333333333 } -in.chreg-acid-real: { folder: examples/PACKAGES/charge_regulation, status: "completed, 1 rel thermo checks failed", walltime: 1.0, walltime_norm: 0.16666666666666666 } -in.chreg-polymer: { folder: examples/PACKAGES/charge_regulation, status: "completed, 1 rel thermo checks failed", walltime: 2.0, walltime_norm: 0.3333333333333333 } -in.adatom: { folder: examples/PACKAGES/agni, status: "completed, thermo checks passed", walltime: 27.0, walltime_norm: 4.5 } -in.vacancy: { folder: examples/PACKAGES/agni, status: "completed, thermo checks passed", walltime: 4.0, walltime_norm: 0.6666666666666666 } +in.elstop: { folder: examples/PACKAGES/electron_stopping, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 26.0, walltime_norm: 4.333333333333333 } +in.elstop.only: { folder: examples/PACKAGES/electron_stopping, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.chreg-acid: { folder: examples/PACKAGES/charge_regulation, status: "completed", failed_checks: { abs_diff_failed: 1, rel_diff_failed: 1 }, walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.chreg-acid-real: { folder: examples/PACKAGES/charge_regulation, status: "completed", failed_checks: { abs_diff_failed: 1, rel_diff_failed: 1 }, walltime: 0.0, walltime_norm: 0.0 } +in.chreg-polymer: { folder: examples/PACKAGES/charge_regulation, status: "completed", failed_checks: { abs_diff_failed: 1, rel_diff_failed: 1 }, walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.adatom: { folder: examples/PACKAGES/agni, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 16.0, walltime_norm: 2.6666666666666665 } +in.vacancy: { folder: examples/PACKAGES/agni, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 2.0, walltime_norm: 0.3333333333333333 } in.bucky-plus-cnt: { folder: examples/PACKAGES/imd, status: "skipped", walltime: -2 } in.bucky-plus-cnt-gpu: { folder: examples/PACKAGES/imd, status: "skipped", walltime: -2 } in.deca-ala-solv-filter_imd: { folder: examples/PACKAGES/imd, status: "skipped", walltime: -2 } @@ -280,35 +331,35 @@ in.vac0-bcc: { folder: examples/PACKAGES/mgpt, status: "failed, unrecognized com in.vacmin-bcc: { folder: examples/PACKAGES/mgpt, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized pair style 'mgpt' is part of the MGPT package which is not enabled in this LAMMPS binary. (src/force.cpp:275)", walltime: -1 } in.vtk: { folder: examples/PACKAGES/vtk, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized dump style 'vtk' is part of the VTK package which is not enabled in this LAMMPS binary. (src/output.cpp:776)", walltime: -1 } in.vtp: { folder: examples/PACKAGES/vtk, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized dump style 'vtk' is part of the VTK package which is not enabled in this LAMMPS binary. (src/output.cpp:776)", walltime: -1 } -in.dpdext: { folder: examples/PACKAGES/dpd-basic/dpdext, status: "completed, 2 rel thermo checks failed", walltime: 1.0, walltime_norm: 0.16666666666666666 } -in.dpd: { folder: examples/PACKAGES/dpd-basic/dpd, status: "completed, 2 rel thermo checks failed", walltime: 0.0, walltime_norm: 0.0 } -in.dpdext_tstat: { folder: examples/PACKAGES/dpd-basic/dpdext_tstat, status: "completed, thermo checks passed", walltime: 30.0, walltime_norm: 5.0 } -in.dpd_tstat: { folder: examples/PACKAGES/dpd-basic/dpd_tstat, status: "completed, thermo checks passed", walltime: 11.0, walltime_norm: 1.8333333333333333 } +in.dpdext: { folder: examples/PACKAGES/dpd-basic/dpdext, status: "completed", failed_checks: { abs_diff_failed: 2, rel_diff_failed: 2 }, walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.dpd: { folder: examples/PACKAGES/dpd-basic/dpd, status: "completed", failed_checks: { abs_diff_failed: 2, rel_diff_failed: 2 }, walltime: 0.0, walltime_norm: 0.0 } +in.dpdext_tstat: { folder: examples/PACKAGES/dpd-basic/dpdext_tstat, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 30.0, walltime_norm: 5.0 } +in.dpd_tstat: { folder: examples/PACKAGES/dpd-basic/dpd_tstat, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 11.0, walltime_norm: 1.8333333333333333 } in.dpd_coul_slater_long: { folder: examples/PACKAGES/dpd-basic/dpd_coul_slater_long, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 2.0, walltime_norm: 0.3333333333333333 } -in.piston: { folder: examples/PACKAGES/electrode/piston, status: "failed, no Total wall time in the output.", walltime: -1 } +in.piston: { folder: examples/PACKAGES/electrode/piston, status: "failed, no Total wall time in the output, timeout (180s expired)", walltime: -1 } in.cg: { folder: examples/PACKAGES/electrode/madelung, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } -in.eta: { folder: examples/PACKAGES/electrode/madelung, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.eta_cg: { folder: examples/PACKAGES/electrode/madelung, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.eta_mix: { folder: examples/PACKAGES/electrode/madelung, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.eta: { folder: examples/PACKAGES/electrode/madelung, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.eta_cg: { folder: examples/PACKAGES/electrode/madelung, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.eta_mix: { folder: examples/PACKAGES/electrode/madelung, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } in.ewald-ew2d: { folder: examples/PACKAGES/electrode/madelung, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } in.ewald-ew3dc: { folder: examples/PACKAGES/electrode/madelung, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } in.ewald-ffield: { folder: examples/PACKAGES/electrode/madelung, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } in.pppm-ew3dc: { folder: examples/PACKAGES/electrode/madelung, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } in.pppm-ffield: { folder: examples/PACKAGES/electrode/madelung, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } -in.ffield: { folder: examples/PACKAGES/electrode/au-aq, status: "failed, no Total wall time in the output.", walltime: -1 } -in.tf: { folder: examples/PACKAGES/electrode/au-aq, status: "failed, no Total wall time in the output.", walltime: -1 } -in.conp: { folder: examples/PACKAGES/electrode/graph-il, status: "failed, no Total wall time in the output.", walltime: -1 } -in.conq: { folder: examples/PACKAGES/electrode/graph-il, status: "failed, no Total wall time in the output.", walltime: -1 } -in.conq2: { folder: examples/PACKAGES/electrode/graph-il, status: "failed, no Total wall time in the output.", walltime: -1 } -in.etypes: { folder: examples/PACKAGES/electrode/graph-il, status: "failed, no Total wall time in the output.", walltime: -1 } -in.ffield: { folder: examples/PACKAGES/electrode/graph-il, status: "failed, no Total wall time in the output.", walltime: -1 } -in.ramp: { folder: examples/PACKAGES/electrode/graph-il, status: "failed, no Total wall time in the output.", walltime: -1 } -in.thermo: { folder: examples/PACKAGES/electrode/graph-il, status: "failed, no Total wall time in the output.", walltime: -1 } -in.planar-ewald-ew2d: { folder: examples/PACKAGES/electrode/planar, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.planar-ewald-ew3dc: { folder: examples/PACKAGES/electrode/planar, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.planar-ewald-ffield: { folder: examples/PACKAGES/electrode/planar, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.planar-pppm-ew3dc: { folder: examples/PACKAGES/electrode/planar, status: "completed, thermo checks passed", walltime: 3.0, walltime_norm: 0.5 } -in.planar-pppm-ffield: { folder: examples/PACKAGES/electrode/planar, status: "completed, thermo checks passed", walltime: 4.0, walltime_norm: 0.6666666666666666 } +in.ffield: { folder: examples/PACKAGES/electrode/au-aq, status: "failed, no Total wall time in the output, timeout (180s expired)", walltime: -1 } +in.tf: { folder: examples/PACKAGES/electrode/au-aq, status: "failed, no Total wall time in the output, timeout (180s expired)", walltime: -1 } +in.conp: { folder: examples/PACKAGES/electrode/graph-il, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 96.0, walltime_norm: 16.0 } +in.conq: { folder: examples/PACKAGES/electrode/graph-il, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 90.0, walltime_norm: 15.0 } +in.conq2: { folder: examples/PACKAGES/electrode/graph-il, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 62.0, walltime_norm: 10.333333333333334 } +in.etypes: { folder: examples/PACKAGES/electrode/graph-il, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 58.0, walltime_norm: 9.666666666666666 } +in.ffield: { folder: examples/PACKAGES/electrode/graph-il, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 41.0, walltime_norm: 6.833333333333333 } +in.ramp: { folder: examples/PACKAGES/electrode/graph-il, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 60.0, walltime_norm: 10.0 } +in.thermo: { folder: examples/PACKAGES/electrode/graph-il, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 57.0, walltime_norm: 9.5 } +in.planar-ewald-ew2d: { folder: examples/PACKAGES/electrode/planar, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.planar-ewald-ew3dc: { folder: examples/PACKAGES/electrode/planar, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.planar-ewald-ffield: { folder: examples/PACKAGES/electrode/planar, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.planar-pppm-ew3dc: { folder: examples/PACKAGES/electrode/planar, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.planar-pppm-ffield: { folder: examples/PACKAGES/electrode/planar, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } in.convective_pulse: { folder: examples/PACKAGES/atc/drift_diffusion, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } in.ddm_schrodinger: { folder: examples/PACKAGES/atc/drift_diffusion, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } in.finite_well: { folder: examples/PACKAGES/atc/drift_diffusion, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } @@ -377,7 +428,15 @@ in.bar1d_flux: { folder: examples/PACKAGES/atc/elastic, status: "failed, unrecog in.bar1d_frac_step: { folder: examples/PACKAGES/atc/elastic, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } in.bar1d_ghost_flux: { folder: examples/PACKAGES/atc/elastic, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } in.bar1d_thermo_elastic: { folder: examples/PACKAGES/atc/elastic, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } -in.eam_energy: { folder: examples/PACKAGES/atc/elastic, status: "failed, no Total wall time in the output.", walltime: -1 } +in.eam_energy: { folder: examples/PACKAGES/atc/elastic, status: "failed, no Total wall time in the output, -------------------------------------------------------------------------- +MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD +with errorcode 1. + +NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. +You may or may not see output from other processes, depending on +exactly when Open MPI kills them. +-------------------------------------------------------------------------- +", walltime: -1 } in.electron_density: { folder: examples/PACKAGES/atc/elastic, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } in.no_atoms: { folder: examples/PACKAGES/atc/elastic, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } in.no_atoms_cb: { folder: examples/PACKAGES/atc/elastic, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'atc' is part of the ATC package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } @@ -394,72 +453,72 @@ in.polymer: { folder: examples/PACKAGES/latboltz/polymer, status: "failed, unrec in.confined_colloids: { folder: examples/PACKAGES/latboltz/confined_colloid, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'lb/fluid' is part of the LATBOLTZ package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } in.trapnewsphere: { folder: examples/PACKAGES/latboltz/diffusingsphere, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'lb/fluid' is part of the LATBOLTZ package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } in.translocation: { folder: examples/PACKAGES/latboltz/translocation, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'lb/fluid' is part of the LATBOLTZ package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } -in.toycar: { folder: examples/PACKAGES/latboltz/toycar, status: "failed, no Total wall time in the output.", walltime: -1 } +in.toycar: { folder: examples/PACKAGES/latboltz/toycar, status: "failed, no Total wall time in the output, timeout (180s expired)", walltime: -1 } in.microrheology: { folder: examples/PACKAGES/latboltz/microrheology, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'lb/fluid' is part of the LATBOLTZ package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } in.dragtest: { folder: examples/PACKAGES/latboltz/dragforce, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'lb/fluid' is part of the LATBOLTZ package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } in.planewall: { folder: examples/PACKAGES/latboltz/planewall, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'lb/fluid' is part of the LATBOLTZ package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } -in.compute: { folder: examples/PACKAGES/pace/compute, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.pace.product: { folder: examples/PACKAGES/pace, status: "completed, thermo checks passed", walltime: 16.0, walltime_norm: 2.6666666666666665 } -in.pace.recursive: { folder: examples/PACKAGES/pace, status: "completed, thermo checks passed", walltime: 12.0, walltime_norm: 2.0 } -in.addtorque: { folder: examples/PACKAGES/addtorque, status: "failed, no Total wall time in the output.", walltime: -1 } -in.cnp: { folder: examples/PACKAGES/cnp, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 29.0, walltime_norm: 4.833333333333333 } -in.CH4fc.ang: { folder: examples/PACKAGES/eff/fixed-core/CH4, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 5.0, walltime_norm: 0.8333333333333334 } +in.compute: { folder: examples/PACKAGES/pace/compute, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.pace.product: { folder: examples/PACKAGES/pace, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 9.0, walltime_norm: 1.5 } +in.pace.recursive: { folder: examples/PACKAGES/pace, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 7.0, walltime_norm: 1.1666666666666667 } +in.addtorque: { folder: examples/PACKAGES/addtorque, status: "completed", failed_checks: { abs_diff_failed: 2, rel_diff_failed: 3 }, walltime: 51.0, walltime_norm: 8.5 } +in.cnp: { folder: examples/PACKAGES/cnp, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 18.0, walltime_norm: 3.0 } +in.CH4fc.ang: { folder: examples/PACKAGES/eff/fixed-core/CH4, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 3.0, walltime_norm: 0.5 } in.CH4fc.bohr: { folder: examples/PACKAGES/eff/fixed-core/CH4, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } in.CH4fc.spe.ang: { folder: examples/PACKAGES/eff/fixed-core/CH4, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } in.CH4fc.spe.bohr: { folder: examples/PACKAGES/eff/fixed-core/CH4, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } in.C2H6fc.ang: { folder: examples/PACKAGES/eff/fixed-core/C2H6, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 2.0, walltime_norm: 0.3333333333333333 } in.C2H6fc.bohr: { folder: examples/PACKAGES/eff/fixed-core/C2H6, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } -in.ch4.dynamics: { folder: examples/PACKAGES/eff/CH4, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.ch4.min: { folder: examples/PACKAGES/eff/CH4, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.ch4_ionized.dynamics: { folder: examples/PACKAGES/eff/CH4, status: "completed, thermo checks passed", walltime: 16.0, walltime_norm: 2.6666666666666665 } +in.ch4.dynamics: { folder: examples/PACKAGES/eff/CH4, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.ch4.min: { folder: examples/PACKAGES/eff/CH4, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.ch4_ionized.dynamics: { folder: examples/PACKAGES/eff/CH4, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 16.0, walltime_norm: 2.6666666666666665 } in.Be-solid.spe: { folder: examples/PACKAGES/eff/Be-solid, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 14.0, walltime_norm: 2.3333333333333335 } in.adamantane_ionized.nve: { folder: examples/PACKAGES/eff/Auger-Adamantane, status: "failed, ERROR: Lost atoms: original 101 current 100 (src/thermo.cpp:494).", walltime: -1 } in.SiH4: { folder: examples/PACKAGES/eff/ECP/SiH4, status: "completed, error parsing log.lammps into YAML", walltime: 0.0, walltime_norm: 0.0 } in.SiH4.ang: { folder: examples/PACKAGES/eff/ECP/SiH4, status: "completed, error parsing log.lammps into YAML", walltime: 0.0, walltime_norm: 0.0 } -in.Si2H6: { folder: examples/PACKAGES/eff/ECP/Si2H6, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.Si2H6.ang: { folder: examples/PACKAGES/eff/ECP/Si2H6, status: "completed, thermo checks passed", walltime: 4.0, walltime_norm: 0.6666666666666666 } +in.Si2H6: { folder: examples/PACKAGES/eff/ECP/Si2H6, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.Si2H6.ang: { folder: examples/PACKAGES/eff/ECP/Si2H6, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 4.0, walltime_norm: 0.6666666666666666 } in.SiC: { folder: examples/PACKAGES/eff/ECP/SiC/bulk, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 31.0, walltime_norm: 5.166666666666667 } -in.h2bulk.npt: { folder: examples/PACKAGES/eff/H_plasma, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 47.0, walltime_norm: 7.833333333333333 } -in.h2bulk.nve: { folder: examples/PACKAGES/eff/H_plasma, status: "failed, no Total wall time in the output.", walltime: -1 } -in.h2bulk.nve.ang: { folder: examples/PACKAGES/eff/H_plasma, status: "failed, no Total wall time in the output.", walltime: -1 } +in.h2bulk.npt: { folder: examples/PACKAGES/eff/H_plasma, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 46.0, walltime_norm: 7.666666666666667 } +in.h2bulk.nve: { folder: examples/PACKAGES/eff/H_plasma, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 78.0, walltime_norm: 13.0 } +in.h2bulk.nve.ang: { folder: examples/PACKAGES/eff/H_plasma, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 87.0, walltime_norm: 14.5 } in.Li-dendritic.min: { folder: examples/PACKAGES/eff/Li-dendritic, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 35.0, walltime_norm: 5.833333333333333 } -in.Li-dendritic.nvt: { folder: examples/PACKAGES/eff/Li-dendritic, status: "failed, no Total wall time in the output.", walltime: -1 } -in.Li.ang: { folder: examples/PACKAGES/eff/Li-solid, status: "failed, no Total wall time in the output.", walltime: -1 } +in.Li-dendritic.nvt: { folder: examples/PACKAGES/eff/Li-dendritic, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 69.0, walltime_norm: 11.5 } +in.Li.ang: { folder: examples/PACKAGES/eff/Li-solid, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 74.0, walltime_norm: 12.333333333333334 } in.Li.bohr: { folder: examples/PACKAGES/eff/Li-solid, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 53.0, walltime_norm: 8.833333333333334 } in.h2: { folder: examples/PACKAGES/eff/H2, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 4.0, walltime_norm: 0.6666666666666666 } in.h_atom.spe.ang: { folder: examples/PACKAGES/eff/H, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } in.h_atom.spe.bohr: { folder: examples/PACKAGES/eff/H, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } -in.npt_biaxial: { folder: examples/PACKAGES/uef/npt_biaxial, status: "completed, thermo checks passed", walltime: 3.0, walltime_norm: 0.5 } -in.nvt_uniaxial: { folder: examples/PACKAGES/uef/nvt_uniaxial, status: "completed, thermo checks passed", walltime: 3.0, walltime_norm: 0.5 } -in.crystal: { folder: examples/PACKAGES/rhok, status: "completed, 2 rel thermo checks failed", walltime: 24.0, walltime_norm: 4.0 } +in.npt_biaxial: { folder: examples/PACKAGES/uef/npt_biaxial, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 3.0, walltime_norm: 0.5 } +in.nvt_uniaxial: { folder: examples/PACKAGES/uef/nvt_uniaxial, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 3.0, walltime_norm: 0.5 } +in.crystal: { folder: examples/PACKAGES/rhok, status: "completed", failed_checks: { abs_diff_failed: 2, rel_diff_failed: 2 }, walltime: 23.0, walltime_norm: 3.8333333333333335 } in.pinning: { folder: examples/PACKAGES/rhok, status: "failed, ERROR: Cannot open file data.halfhalf: No such file or directory (src/read_data.cpp:367).", walltime: -1 } -in.setup: { folder: examples/PACKAGES/rhok, status: "completed, 2 rel thermo checks failed", walltime: 17.0, walltime_norm: 2.8333333333333335 } +in.setup: { folder: examples/PACKAGES/rhok, status: "completed", failed_checks: { abs_diff_failed: 2, rel_diff_failed: 2 }, walltime: 17.0, walltime_norm: 2.8333333333333335 } in.peptide-colvars: { folder: examples/PACKAGES/colvars, status: "completed, error parsing log.lammps into YAML", walltime: 4.0, walltime_norm: 0.6666666666666666 } in.peptide-colvars2: { folder: examples/PACKAGES/colvars, status: "completed, error parsing log.lammps into YAML", walltime: 1.0, walltime_norm: 0.16666666666666666 } -in.peptide-spring: { folder: examples/PACKAGES/colvars, status: "completed, thermo checks passed", walltime: 1.0, walltime_norm: 0.16666666666666666 } -in.peptide-spring2: { folder: examples/PACKAGES/colvars, status: "completed, thermo checks passed", walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.peptide-spring: { folder: examples/PACKAGES/colvars, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.peptide-spring2: { folder: examples/PACKAGES/colvars, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 1.0, walltime_norm: 0.16666666666666666 } in.hdnnp: { folder: examples/PACKAGES/hdnnp, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized pair style 'hdnnp' is part of the ML-HDNNP package which is not enabled in this LAMMPS binary. (src/force.cpp:275)", walltime: -1 } in.hybrid: { folder: examples/PACKAGES/hdnnp, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized pair style 'hdnnp' is part of the ML-HDNNP package which is not enabled in this LAMMPS binary. (src/force.cpp:275)", walltime: -1 } in.edip-Si: { folder: examples/PACKAGES/edip, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } in.edip-Si-multi: { folder: examples/PACKAGES/edip, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } in.edip-SiC: { folder: examples/PACKAGES/edip, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } -in.large_nylon_melt: { folder: examples/PACKAGES/reaction/nylon,6-6_melt, status: "failed, no Total wall time in the output.", walltime: -1 } -in.tiny_polystyrene.stabilized: { folder: examples/PACKAGES/reaction/tiny_polystyrene, status: "completed, 2 rel thermo checks failed", walltime: 18.0, walltime_norm: 3.0 } -in.tiny_epoxy.stabilized: { folder: examples/PACKAGES/reaction/tiny_epoxy, status: "completed, 1 rel thermo checks failed", walltime: 0.0, walltime_norm: 0.0 } -in.grow_styrene: { folder: examples/PACKAGES/reaction/create_atoms_polystyrene, status: "completed, 2 rel thermo checks failed", walltime: 7.0, walltime_norm: 1.1666666666666667 } +in.large_nylon_melt: { folder: examples/PACKAGES/reaction/nylon,6-6_melt, status: "completed", failed_checks: { abs_diff_failed: 2, rel_diff_failed: 2 }, walltime: 60.0, walltime_norm: 10.0 } +in.tiny_polystyrene.stabilized: { folder: examples/PACKAGES/reaction/tiny_polystyrene, status: "completed", failed_checks: { abs_diff_failed: 2, rel_diff_failed: 2 }, walltime: 18.0, walltime_norm: 3.0 } +in.tiny_epoxy.stabilized: { folder: examples/PACKAGES/reaction/tiny_epoxy, status: "completed", failed_checks: { abs_diff_failed: 1, rel_diff_failed: 1 }, walltime: 0.0, walltime_norm: 0.0 } +in.grow_styrene: { folder: examples/PACKAGES/reaction/create_atoms_polystyrene, status: "completed", failed_checks: { abs_diff_failed: 2, rel_diff_failed: 2 }, walltime: 6.0, walltime_norm: 1.0 } in.tiny_nylon.stabilized: { folder: examples/PACKAGES/reaction/tiny_nylon, status: "failed, unknown command, package not installed, ERROR: Unknown command: react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map rescale_charges yes (src/input.cpp:314)", walltime: -1 } -in.tiny_nylon.stabilized_variable_probability: { folder: examples/PACKAGES/reaction/tiny_nylon, status: "completed, 2 rel thermo checks failed", walltime: 0.0, walltime_norm: 0.0 } -in.tiny_nylon.unstabilized: { folder: examples/PACKAGES/reaction/tiny_nylon, status: "completed, 2 rel thermo checks failed", walltime: 0.0, walltime_norm: 0.0 } -in.BulkNi: { folder: examples/PACKAGES/diffraction, status: "failed, no Total wall time in the output.", walltime: -1 } -in.tdpd: { folder: examples/PACKAGES/dpd-meso/tdpd, status: "failed, no Total wall time in the output.", walltime: -1 } -in.tdpd-region: { folder: examples/PACKAGES/dpd-meso/tdpd, status: "failed, no Total wall time in the output.", walltime: -1 } -in.mdpd: { folder: examples/PACKAGES/dpd-meso/mdpd, status: "failed, no Total wall time in the output.", walltime: -1 } -in.edpd: { folder: examples/PACKAGES/dpd-meso/edpd, status: "failed, no Total wall time in the output.", walltime: -1 } -in.edpd-region: { folder: examples/PACKAGES/dpd-meso/edpd, status: "failed, no Total wall time in the output.", walltime: -1 } -in.cylinder: { folder: examples/PACKAGES/stressprofile, status: "completed, thermo checks passed", walltime: 4.0, walltime_norm: 0.6666666666666666 } +in.tiny_nylon.stabilized_variable_probability: { folder: examples/PACKAGES/reaction/tiny_nylon, status: "completed", failed_checks: { abs_diff_failed: 2, rel_diff_failed: 2 }, walltime: 0.0, walltime_norm: 0.0 } +in.tiny_nylon.unstabilized: { folder: examples/PACKAGES/reaction/tiny_nylon, status: "completed", failed_checks: { abs_diff_failed: 2, rel_diff_failed: 2 }, walltime: 0.0, walltime_norm: 0.0 } +in.BulkNi: { folder: examples/PACKAGES/diffraction, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 158.0, walltime_norm: 26.333333333333332 } +in.tdpd: { folder: examples/PACKAGES/dpd-meso/tdpd, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 64.0, walltime_norm: 10.666666666666666 } +in.tdpd-region: { folder: examples/PACKAGES/dpd-meso/tdpd, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 63.0, walltime_norm: 10.5 } +in.mdpd: { folder: examples/PACKAGES/dpd-meso/mdpd, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 3 }, walltime: 100.0, walltime_norm: 16.666666666666668 } +in.edpd: { folder: examples/PACKAGES/dpd-meso/edpd, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 87.0, walltime_norm: 14.5 } +in.edpd-region: { folder: examples/PACKAGES/dpd-meso/edpd, status: "completed", failed_checks: { abs_diff_failed: 6, rel_diff_failed: 6 }, walltime: 87.0, walltime_norm: 14.5 } +in.cylinder: { folder: examples/PACKAGES/stressprofile, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 4.0, walltime_norm: 0.6666666666666666 } in.flat: { folder: examples/PACKAGES/stressprofile, status: "failed, ERROR: Illegal compute stress/cartesian command: missing argument(s) (src/EXTRA-COMPUTE/compute_stress_cartesian.cpp:65).", walltime: -1 } -in.sphere: { folder: examples/PACKAGES/stressprofile, status: "completed, thermo checks passed", walltime: 1.0, walltime_norm: 0.16666666666666666 } -in.srp: { folder: examples/PACKAGES/srp, status: "completed, thermo checks passed", walltime: 6.0, walltime_norm: 1.0 } +in.sphere: { folder: examples/PACKAGES/stressprofile, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.srp: { folder: examples/PACKAGES/srp, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 6.0, walltime_norm: 1.0 } in.scafacos: { folder: examples/PACKAGES/scafacos, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized kspace style 'scafacos' is part of the SCAFACOS package which is not enabled in this LAMMPS binary. (src/force.cpp:660)", walltime: -1 } in.scafacos.cw.ewald: { folder: examples/PACKAGES/scafacos, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized kspace style 'scafacos' is part of the SCAFACOS package which is not enabled in this LAMMPS binary. (src/force.cpp:660)", walltime: -1 } in.scafacos.cw.fmm: { folder: examples/PACKAGES/scafacos, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized kspace style 'scafacos' is part of the SCAFACOS package which is not enabled in this LAMMPS binary. (src/force.cpp:660)", walltime: -1 } @@ -474,161 +533,217 @@ in.scafacos.p2nfft: { folder: examples/PACKAGES/scafacos, status: "failed, unrec in.scafacos.p3m: { folder: examples/PACKAGES/scafacos, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized kspace style 'scafacos' is part of the SCAFACOS package which is not enabled in this LAMMPS binary. (src/force.cpp:660)", walltime: -1 } in.h_atom: { folder: examples/PACKAGES/awpmd, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized atom style 'wavepacket' is part of the AWPMD package which is not enabled in this LAMMPS binary. (src/atom.cpp:745)", walltime: -1 } in.h_molecule: { folder: examples/PACKAGES/awpmd, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized atom style 'wavepacket' is part of the AWPMD package which is not enabled in this LAMMPS binary. (src/atom.cpp:745)", walltime: -1 } -in.gold_gr: { folder: examples/PACKAGES/interlayer/saip_metal, status: "completed, thermo checks passed", walltime: 10.0, walltime_norm: 1.6666666666666667 } -in.atom-diffusion: { folder: examples/PACKAGES/interlayer/kolmogorov_crespi_z, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.bilayer-graphene: { folder: examples/PACKAGES/interlayer/kolmogorov_crespi_z, status: "completed, thermo checks passed", walltime: 1.0, walltime_norm: 0.16666666666666666 } -in.gr_water: { folder: examples/PACKAGES/interlayer/aip_water_2dm, status: "completed, 2 rel thermo checks failed", walltime: 19.0, walltime_norm: 3.1666666666666665 } -in.gr_water.opt: { folder: examples/PACKAGES/interlayer/aip_water_2dm, status: "completed, 2 rel thermo checks failed", walltime: 10.0, walltime_norm: 1.6666666666666667 } -in.bilayer-graphene: { folder: examples/PACKAGES/interlayer/kolmogorov_crespi_full, status: "failed, no Total wall time in the output.", walltime: -1 } -in.CH_drip: { folder: examples/PACKAGES/interlayer/drip, status: "completed, 1 rel thermo checks failed", walltime: 1.0, walltime_norm: 0.16666666666666666 } -in.C_drip: { folder: examples/PACKAGES/interlayer/drip, status: "completed, thermo checks passed", walltime: 1.0, walltime_norm: 0.16666666666666666 } -in.mos2: { folder: examples/PACKAGES/interlayer/ilp_tmds, status: "completed, 1 rel thermo checks failed", walltime: 56.0, walltime_norm: 9.333333333333334 } -in.bilayer-graphene: { folder: examples/PACKAGES/interlayer/ilp_graphene_hbn, status: "failed, no Total wall time in the output.", walltime: -1 } -in.bilayer-hBN: { folder: examples/PACKAGES/interlayer/ilp_graphene_hbn, status: "failed, no Total wall time in the output.", walltime: -1 } -in.grhBN: { folder: examples/PACKAGES/interlayer/ilp_graphene_hbn, status: "failed, no Total wall time in the output.", walltime: -1 } -in.ilp_graphene_hbn: { folder: examples/PACKAGES/interlayer/ilp_graphene_hbn, status: "failed, no Total wall time in the output.", walltime: -1 } +in.gold_gr: { folder: examples/PACKAGES/interlayer/saip_metal, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 10.0, walltime_norm: 1.6666666666666667 } +in.atom-diffusion: { folder: examples/PACKAGES/interlayer/kolmogorov_crespi_z, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.bilayer-graphene: { folder: examples/PACKAGES/interlayer/kolmogorov_crespi_z, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.gr_water: { folder: examples/PACKAGES/interlayer/aip_water_2dm, status: "completed", failed_checks: { abs_diff_failed: 2, rel_diff_failed: 2 }, walltime: 19.0, walltime_norm: 3.1666666666666665 } +in.gr_water.opt: { folder: examples/PACKAGES/interlayer/aip_water_2dm, status: "completed", failed_checks: { abs_diff_failed: 2, rel_diff_failed: 2 }, walltime: 10.0, walltime_norm: 1.6666666666666667 } +in.bilayer-graphene: { folder: examples/PACKAGES/interlayer/kolmogorov_crespi_full, status: "failed, mismatched columns in the log files", walltime: 121.0, walltime_norm: 20.166666666666668 } +in.CH_drip: { folder: examples/PACKAGES/interlayer/drip, status: "completed", failed_checks: { abs_diff_failed: 2, rel_diff_failed: 1 }, walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.C_drip: { folder: examples/PACKAGES/interlayer/drip, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.mos2: { folder: examples/PACKAGES/interlayer/ilp_tmds, status: "completed", failed_checks: { abs_diff_failed: 1, rel_diff_failed: 1 }, walltime: 57.0, walltime_norm: 9.5 } +in.bilayer-graphene: { folder: examples/PACKAGES/interlayer/ilp_graphene_hbn, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 70.0, walltime_norm: 11.666666666666666 } +in.bilayer-hBN: { folder: examples/PACKAGES/interlayer/ilp_graphene_hbn, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 134.0, walltime_norm: 22.333333333333332 } +in.grhBN: { folder: examples/PACKAGES/interlayer/ilp_graphene_hbn, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 123.0, walltime_norm: 20.5 } +in.ilp_graphene_hbn: { folder: examples/PACKAGES/interlayer/ilp_graphene_hbn, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 129.0, walltime_norm: 21.5 } in.smatbAgCuPancake: { folder: examples/PACKAGES/smtbq, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } in.smatbBulkFCC: { folder: examples/PACKAGES/smtbq, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } in.smtbq.Al: { folder: examples/PACKAGES/smtbq, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 3.0, walltime_norm: 0.5 } -in.smtbq.Al2O3: { folder: examples/PACKAGES/smtbq, status: "failed, no Total wall time in the output.", walltime: -1 } -in.smtbq.TiO2: { folder: examples/PACKAGES/smtbq, status: "failed, no Total wall time in the output.", walltime: -1 } -in.slater: { folder: examples/PACKAGES/slater, status: "failed, no Total wall time in the output.", walltime: -1 } +in.smtbq.Al2O3: { folder: examples/PACKAGES/smtbq, status: "failed, no Total wall time in the output, timeout (180s expired)", walltime: -1 } +in.smtbq.TiO2: { folder: examples/PACKAGES/smtbq, status: "failed, no Total wall time in the output, timeout (180s expired)", walltime: -1 } +in.slater: { folder: examples/PACKAGES/slater, status: "failed, no Total wall time in the output, timeout (180s expired)", walltime: -1 } in.slcsa: { folder: examples/PACKAGES/sna_nnn_slcsa, status: "completed, error parsing log.lammps into YAML", walltime: 42.0, walltime_norm: 7.0 } -in.orient_eco: { folder: examples/PACKAGES/orient_eco, status: "failed, no Total wall time in the output.", walltime: -1 } +in.orient_eco: { folder: examples/PACKAGES/orient_eco, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 128.0, walltime_norm: 21.333333333333332 } in.entropy: { folder: examples/PACKAGES/entropy, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 13.0, walltime_norm: 2.1666666666666665 } in.bpti: { folder: examples/PACKAGES/filter_corotate, status: "completed, error parsing log.lammps into YAML", walltime: 24.0, walltime_norm: 4.0 } -in.peptide: { folder: examples/PACKAGES/filter_corotate, status: "failed, no Total wall time in the output.", walltime: -1 } -in.graphene: { folder: examples/PACKAGES/ipi, status: "failed, no Total wall time in the output.", walltime: -1 } +in.peptide: { folder: examples/PACKAGES/filter_corotate, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 3 }, walltime: 98.0, walltime_norm: 16.333333333333332 } +in.graphene: { folder: examples/PACKAGES/ipi, status: "failed, no Total wall time in the output, -------------------------------------------------------------------------- +MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD +with errorcode 1. + +NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. +You may or may not see output from other processes, depending on +exactly when Open MPI kills them. +-------------------------------------------------------------------------- +", walltime: -1 } in.gREM-npt: { folder: examples/PACKAGES/grem/lj-single, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } in.gREM-nvt: { folder: examples/PACKAGES/grem/lj-single, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } in.gREM: { folder: examples/PACKAGES/grem/lj-6rep, status: "failed, ERROR: Cannot open file restart_file: No such file or directory (src/read_data.cpp:367).", walltime: -1 } in.gREM-temper: { folder: examples/PACKAGES/grem/lj-temper, status: "failed, ERROR: World variable count doesn't match # of partitions (src/variable.cpp:255).", walltime: -1 } -in.compute_stress_mop: { folder: examples/PACKAGES/mop, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.fix_wall: { folder: examples/PACKAGES/ees, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.fix_wall_region: { folder: examples/PACKAGES/ees, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.ti_spring: { folder: examples/PACKAGES/ti, status: "failed, no Total wall time in the output.", walltime: -1 } -in.extep-bn: { folder: examples/PACKAGES/extep, status: "completed, 3 rel thermo checks failed", walltime: 0.0, walltime_norm: 0.0 } -in.toluene.lang: { folder: examples/PACKAGES/drude/toluene, status: "failed, no Total wall time in the output.", walltime: -1 } -in.toluene.nh: { folder: examples/PACKAGES/drude/toluene, status: "failed, no Total wall time in the output.", walltime: -1 } -in.butane.lang: { folder: examples/PACKAGES/drude/butane, status: "completed, 3 rel thermo checks failed", walltime: 50.0, walltime_norm: 8.333333333333334 } -in.butane.nh: { folder: examples/PACKAGES/drude/butane, status: "completed, 5 rel thermo checks failed", walltime: 49.0, walltime_norm: 8.166666666666666 } -in.butane.tgnh: { folder: examples/PACKAGES/drude/butane, status: "completed, 4 rel thermo checks failed", walltime: 49.0, walltime_norm: 8.166666666666666 } -in.swm4-ndp.lang: { folder: examples/PACKAGES/drude/swm4-ndp, status: "failed, no Total wall time in the output.", walltime: -1 } -in.swm4-ndp.nh: { folder: examples/PACKAGES/drude/swm4-ndp, status: "completed, 5 rel thermo checks failed", walltime: 55.0, walltime_norm: 9.166666666666666 } -in.ethylene_glycol: { folder: examples/PACKAGES/drude/ethylene_glycol, status: "completed, 4 rel thermo checks failed", walltime: 25.0, walltime_norm: 4.166666666666667 } -in.ethanol.lang: { folder: examples/PACKAGES/drude/ethanol, status: "completed, 5 rel thermo checks failed", walltime: 43.0, walltime_norm: 7.166666666666667 } -in.ethanol.nh: { folder: examples/PACKAGES/drude/ethanol, status: "completed, 5 rel thermo checks failed", walltime: 42.0, walltime_norm: 7.0 } -in.ethanol.tgnh: { folder: examples/PACKAGES/drude/ethanol, status: "completed, 5 rel thermo checks failed", walltime: 44.0, walltime_norm: 7.333333333333333 } +in.compute_stress_mop: { folder: examples/PACKAGES/mop, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.fix_wall: { folder: examples/PACKAGES/ees, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.fix_wall_region: { folder: examples/PACKAGES/ees, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.ti_spring: { folder: examples/PACKAGES/ti, status: "failed, no Total wall time in the output, -------------------------------------------------------------------------- +MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD +with errorcode 1. + +NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. +You may or may not see output from other processes, depending on +exactly when Open MPI kills them. +-------------------------------------------------------------------------- +", walltime: -1 } +in.extep-bn: { folder: examples/PACKAGES/extep, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 3 }, walltime: 0.0, walltime_norm: 0.0 } +in.toluene.lang: { folder: examples/PACKAGES/drude/toluene, status: "completed", failed_checks: { abs_diff_failed: 4, rel_diff_failed: 5 }, walltime: 68.0, walltime_norm: 11.333333333333334 } +in.toluene.nh: { folder: examples/PACKAGES/drude/toluene, status: "completed", failed_checks: { abs_diff_failed: 5, rel_diff_failed: 5 }, walltime: 68.0, walltime_norm: 11.333333333333334 } +in.butane.lang: { folder: examples/PACKAGES/drude/butane, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 3 }, walltime: 50.0, walltime_norm: 8.333333333333334 } +in.butane.nh: { folder: examples/PACKAGES/drude/butane, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 5 }, walltime: 49.0, walltime_norm: 8.166666666666666 } +in.butane.tgnh: { folder: examples/PACKAGES/drude/butane, status: "completed", failed_checks: { abs_diff_failed: 4, rel_diff_failed: 4 }, walltime: 49.0, walltime_norm: 8.166666666666666 } +in.swm4-ndp.lang: { folder: examples/PACKAGES/drude/swm4-ndp, status: "completed", failed_checks: { abs_diff_failed: 5, rel_diff_failed: 5 }, walltime: 65.0, walltime_norm: 10.833333333333334 } +in.swm4-ndp.nh: { folder: examples/PACKAGES/drude/swm4-ndp, status: "completed", failed_checks: { abs_diff_failed: 5, rel_diff_failed: 5 }, walltime: 54.0, walltime_norm: 9.0 } +in.ethylene_glycol: { folder: examples/PACKAGES/drude/ethylene_glycol, status: "completed", failed_checks: { abs_diff_failed: 4, rel_diff_failed: 4 }, walltime: 25.0, walltime_norm: 4.166666666666667 } +in.ethanol.lang: { folder: examples/PACKAGES/drude/ethanol, status: "completed", failed_checks: { abs_diff_failed: 5, rel_diff_failed: 5 }, walltime: 43.0, walltime_norm: 7.166666666666667 } +in.ethanol.nh: { folder: examples/PACKAGES/drude/ethanol, status: "completed", failed_checks: { abs_diff_failed: 5, rel_diff_failed: 5 }, walltime: 42.0, walltime_norm: 7.0 } +in.ethanol.tgnh: { folder: examples/PACKAGES/drude/ethanol, status: "completed", failed_checks: { abs_diff_failed: 5, rel_diff_failed: 5 }, walltime: 44.0, walltime_norm: 7.333333333333333 } in.force: { folder: examples/PACKAGES/tally, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 2.0, walltime_norm: 0.3333333333333333 } in.pe: { folder: examples/PACKAGES/tally, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 2.0, walltime_norm: 0.3333333333333333 } in.stress: { folder: examples/PACKAGES/tally, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 2.0, walltime_norm: 0.3333333333333333 } -in.system: { folder: examples/PACKAGES/momb, status: "completed, thermo checks passed", walltime: 13.0, walltime_norm: 2.1666666666666665 } +in.system: { folder: examples/PACKAGES/momb, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 13.0, walltime_norm: 2.1666666666666665 } in.momentum: { folder: examples/PACKAGES/momentum, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 41.0, walltime_norm: 6.833333333333333 } -in.alpha: { folder: examples/PACKAGES/meam_sw_spline/Ti, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.alpha_relaxation: { folder: examples/PACKAGES/meam_sw_spline/Ti, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.beta: { folder: examples/PACKAGES/meam_sw_spline/Ti, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.energy_conservation.meam.sw: { folder: examples/PACKAGES/meam_sw_spline/Ti, status: "failed, no Total wall time in the output.", walltime: -1 } -in.fcc: { folder: examples/PACKAGES/meam_sw_spline/Ti, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.hexagonal: { folder: examples/PACKAGES/meam_sw_spline/Ti, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.omega: { folder: examples/PACKAGES/meam_sw_spline/Ti, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.single_atom: { folder: examples/PACKAGES/meam_sw_spline/Ti, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.bcc: { folder: examples/PACKAGES/meam_sw_spline/Si, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.bcc_relax: { folder: examples/PACKAGES/meam_sw_spline/Si, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.dc: { folder: examples/PACKAGES/meam_sw_spline/Si, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.dc_relax: { folder: examples/PACKAGES/meam_sw_spline/Si, status: "completed, thermo checks passed", walltime: 1.0, walltime_norm: 0.16666666666666666 } -in.energy_conservation.meam.sw: { folder: examples/PACKAGES/meam_sw_spline/Si, status: "completed, thermo checks passed", walltime: 11.0, walltime_norm: 1.8333333333333333 } -in.fcc: { folder: examples/PACKAGES/meam_sw_spline/Si, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.fcc_relax: { folder: examples/PACKAGES/meam_sw_spline/Si, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.hcp_relax: { folder: examples/PACKAGES/meam_sw_spline/Si, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.sc: { folder: examples/PACKAGES/meam_sw_spline/Si, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.sc_relax: { folder: examples/PACKAGES/meam_sw_spline/Si, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.single_atom: { folder: examples/PACKAGES/meam_sw_spline/Si, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.film_mesocnt: { folder: examples/PACKAGES/mesont, status: "failed, no Total wall time in the output.", walltime: -1 } -in.cauchystat: { folder: examples/PACKAGES/cauchy, status: "completed, 1 rel thermo checks failed", walltime: 1.0, walltime_norm: 0.16666666666666666 } -in.rubber_strip_pull: { folder: examples/PACKAGES/machdyn/rubber_strip_pull, status: "completed, thermo checks passed", walltime: 2.0, walltime_norm: 0.3333333333333333 } -in.aluminum_strip_pull: { folder: examples/PACKAGES/machdyn/aluminum_strip_pull, status: "completed, thermo checks passed", walltime: 1.0, walltime_norm: 0.16666666666666666 } -in.funnel_flow: { folder: examples/PACKAGES/machdyn/funnel_flow, status: "completed, thermo checks passed", walltime: 29.0, walltime_norm: 4.833333333333333 } -in.fluid_structure_interaction: { folder: examples/PACKAGES/machdyn/fluid_structure_interaction, status: "completed, thermo checks passed", walltime: 32.0, walltime_norm: 5.333333333333333 } -in.rubber_rings_3d: { folder: examples/PACKAGES/machdyn/rubber_rings_3d, status: "completed, thermo checks passed", walltime: 21.0, walltime_norm: 3.5 } +in.alpha: { folder: examples/PACKAGES/meam_sw_spline/Ti, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.alpha_relaxation: { folder: examples/PACKAGES/meam_sw_spline/Ti, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.beta: { folder: examples/PACKAGES/meam_sw_spline/Ti, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.energy_conservation.meam.sw: { folder: examples/PACKAGES/meam_sw_spline/Ti, status: "completed", failed_checks: { abs_diff_failed: 2, rel_diff_failed: 2 }, walltime: 74.0, walltime_norm: 12.333333333333334 } +in.fcc: { folder: examples/PACKAGES/meam_sw_spline/Ti, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.hexagonal: { folder: examples/PACKAGES/meam_sw_spline/Ti, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.omega: { folder: examples/PACKAGES/meam_sw_spline/Ti, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.single_atom: { folder: examples/PACKAGES/meam_sw_spline/Ti, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.bcc: { folder: examples/PACKAGES/meam_sw_spline/Si, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.bcc_relax: { folder: examples/PACKAGES/meam_sw_spline/Si, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.dc: { folder: examples/PACKAGES/meam_sw_spline/Si, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.dc_relax: { folder: examples/PACKAGES/meam_sw_spline/Si, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.energy_conservation.meam.sw: { folder: examples/PACKAGES/meam_sw_spline/Si, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 11.0, walltime_norm: 1.8333333333333333 } +in.fcc: { folder: examples/PACKAGES/meam_sw_spline/Si, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.fcc_relax: { folder: examples/PACKAGES/meam_sw_spline/Si, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.hcp_relax: { folder: examples/PACKAGES/meam_sw_spline/Si, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.sc: { folder: examples/PACKAGES/meam_sw_spline/Si, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.sc_relax: { folder: examples/PACKAGES/meam_sw_spline/Si, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.single_atom: { folder: examples/PACKAGES/meam_sw_spline/Si, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.film_mesocnt: { folder: examples/PACKAGES/mesont, status: "failed, no Total wall time in the output, -------------------------------------------------------------------------- +MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD +with errorcode 1. + +NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. +You may or may not see output from other processes, depending on +exactly when Open MPI kills them. +-------------------------------------------------------------------------- +", walltime: -1 } +in.cauchystat: { folder: examples/PACKAGES/cauchy, status: "completed", failed_checks: { abs_diff_failed: 1, rel_diff_failed: 1 }, walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.rubber_strip_pull: { folder: examples/PACKAGES/machdyn/rubber_strip_pull, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 2.0, walltime_norm: 0.3333333333333333 } +in.aluminum_strip_pull: { folder: examples/PACKAGES/machdyn/aluminum_strip_pull, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.funnel_flow: { folder: examples/PACKAGES/machdyn/funnel_flow, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 29.0, walltime_norm: 4.833333333333333 } +in.fluid_structure_interaction: { folder: examples/PACKAGES/machdyn/fluid_structure_interaction, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 32.0, walltime_norm: 5.333333333333333 } +in.rubber_rings_3d: { folder: examples/PACKAGES/machdyn/rubber_rings_3d, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 21.0, walltime_norm: 3.5 } in.h2o-quantum: { folder: examples/PACKAGES/gle, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 13.0, walltime_norm: 2.1666666666666665 } in.h2o-smart: { folder: examples/PACKAGES/gle, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 13.0, walltime_norm: 2.1666666666666665 } -in.pafi: { folder: examples/PACKAGES/pafi, status: "failed, no Total wall time in the output.", walltime: -1 } +in.pafi: { folder: examples/PACKAGES/pafi, status: "failed, no Total wall time in the output, -------------------------------------------------------------------------- +MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD +with errorcode 1. + +NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. +You may or may not see output from other processes, depending on +exactly when Open MPI kills them. +-------------------------------------------------------------------------- +", walltime: -1 } in.scp: { folder: examples/PACKAGES/pimd/prot-hairpin, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 15.0, walltime_norm: 2.5 } in.scp: { folder: examples/PACKAGES/pimd/para-h2, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 6.0, walltime_norm: 1.0 } in.lmp: { folder: examples/PACKAGES/pimd/langevin_reduced_units, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } -in.langevin.metal: { folder: examples/PACKAGES/pimd/langevin_metal_units, status: "completed, 2 rel thermo checks failed", walltime: 0.0, walltime_norm: 0.0 } -in.pimd-langevin.metal: { folder: examples/PACKAGES/pimd/langevin_metal_units, status: "completed, 2 rel thermo checks failed", walltime: 0.0, walltime_norm: 0.0 } -in.rann: { folder: examples/PACKAGES/rann, status: "failed, no Total wall time in the output.", walltime: -1 } +in.langevin.metal: { folder: examples/PACKAGES/pimd/langevin_metal_units, status: "completed", failed_checks: { abs_diff_failed: 2, rel_diff_failed: 2 }, walltime: 0.0, walltime_norm: 0.0 } +in.pimd-langevin.metal: { folder: examples/PACKAGES/pimd/langevin_metal_units, status: "completed", failed_checks: { abs_diff_failed: 2, rel_diff_failed: 2 }, walltime: 0.0, walltime_norm: 0.0 } +in.rann: { folder: examples/PACKAGES/rann, status: "failed, no Total wall time in the output, -------------------------------------------------------------------------- +MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD +with errorcode 1. + +NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. +You may or may not see output from other processes, depending on +exactly when Open MPI kills them. +-------------------------------------------------------------------------- +", walltime: -1 } in.msd.2d: { folder: examples/DIFFUSE, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 36.0, walltime_norm: 6.0 } -in.vacf.2d: { folder: examples/DIFFUSE, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 38.0, walltime_norm: 6.333333333333333 } +in.vacf.2d: { folder: examples/DIFFUSE, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 39.0, walltime_norm: 6.5 } in.numdiff: { folder: examples/numdiff, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } -in.bpm.pour: { folder: examples/bpm/pour, status: "failed, no Total wall time in the output.", walltime: -1 } -in.bpm.impact.rotational: { folder: examples/bpm/impact, status: "failed, no Total wall time in the output.", walltime: -1 } +in.bpm.pour: { folder: examples/bpm/pour, status: "failed, no Total wall time in the output, timeout (180s expired)", walltime: -1 } +in.bpm.impact.rotational: { folder: examples/bpm/impact, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 102.0, walltime_norm: 17.0 } in.bpm.impact.spring: { folder: examples/bpm/impact, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 12.0, walltime_norm: 2.0 } -in.rheo.balloon: { folder: examples/rheo/balloon, status: "failed, no Total wall time in the output.", walltime: -1 } -in.rheo.oxidation: { folder: examples/rheo/oxidation, status: "failed, no Total wall time in the output.", walltime: -1 } -in.rheo.taylor.green: { folder: examples/rheo/taylor-green, status: "failed, no Total wall time in the output.", walltime: -1 } -in.rheo.ice.cubes: { folder: examples/rheo/ice-cubes, status: "failed, no Total wall time in the output.", walltime: -1 } +in.rheo.balloon: { folder: examples/rheo/balloon, status: "failed, no Total wall time in the output, timeout (180s expired)", walltime: -1 } +in.rheo.oxidation: { folder: examples/rheo/oxidation, status: "failed, no Total wall time in the output, timeout (180s expired)", walltime: -1 } +in.rheo.taylor.green: { folder: examples/rheo/taylor-green, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 113.0, walltime_norm: 18.833333333333332 } +in.rheo.ice.cubes: { folder: examples/rheo/ice-cubes, status: "failed, no Total wall time in the output, -------------------------------------------------------------------------- +MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD +with errorcode 1. + +NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. +You may or may not see output from other processes, depending on +exactly when Open MPI kills them. +-------------------------------------------------------------------------- +", walltime: -1 } in.rheo.poiseuille: { folder: examples/rheo/poiseuille, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 29.0, walltime_norm: 4.833333333333333 } -in.rheo.dam.break: { folder: examples/rheo/dam-break, status: "failed, no Total wall time in the output.", walltime: -1 } +in.rheo.dam.break: { folder: examples/rheo/dam-break, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 159.0, walltime_norm: 26.5 } in.peptide: { folder: examples/peptide, status: "completed, error parsing log.lammps into YAML", walltime: 4.0, walltime_norm: 0.6666666666666666 } -in.coreshell: { folder: examples/coreshell, status: "completed, 9 rel thermo checks failed", walltime: 10.0, walltime_norm: 1.6666666666666667 } -in.coreshell.dsf: { folder: examples/coreshell, status: "completed, 8 rel thermo checks failed", walltime: 20.0, walltime_norm: 3.3333333333333335 } -in.coreshell.thermostats: { folder: examples/coreshell, status: "completed, 14 rel thermo checks failed", walltime: 14.0, walltime_norm: 2.3333333333333335 } -in.coreshell.wolf: { folder: examples/coreshell, status: "completed, 5 rel thermo checks failed", walltime: 22.0, walltime_norm: 3.6666666666666665 } -in.marble_race: { folder: examples/mesh, status: "failed, no Total wall time in the output.", walltime: -1 } -in.mesh_box: { folder: examples/mesh, status: "completed, thermo checks passed", walltime: 10.0, walltime_norm: 1.6666666666666667 } -in.abcfire: { folder: examples/fire, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.abcfire_mod: { folder: examples/fire, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.cg: { folder: examples/fire, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.fire: { folder: examples/fire, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.fire_mod: { folder: examples/fire, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.meam.abcfire: { folder: examples/fire, status: "completed, thermo checks passed", walltime: 44.0, walltime_norm: 7.333333333333333 } -in.meam.fire: { folder: examples/fire, status: "failed, no Total wall time in the output.", walltime: -1 } +in.coreshell: { folder: examples/coreshell, status: "completed", failed_checks: { abs_diff_failed: 7, rel_diff_failed: 9 }, walltime: 10.0, walltime_norm: 1.6666666666666667 } +in.coreshell.dsf: { folder: examples/coreshell, status: "completed", failed_checks: { abs_diff_failed: 7, rel_diff_failed: 8 }, walltime: 20.0, walltime_norm: 3.3333333333333335 } +in.coreshell.thermostats: { folder: examples/coreshell, status: "completed", failed_checks: { abs_diff_failed: 12, rel_diff_failed: 14 }, walltime: 14.0, walltime_norm: 2.3333333333333335 } +in.coreshell.wolf: { folder: examples/coreshell, status: "completed", failed_checks: { abs_diff_failed: 5, rel_diff_failed: 5 }, walltime: 22.0, walltime_norm: 3.6666666666666665 } +in.marble_race: { folder: examples/mesh, status: "completed", failed_checks: { abs_diff_failed: 5, rel_diff_failed: 5 }, walltime: 131.0, walltime_norm: 21.833333333333332 } +in.mesh_box: { folder: examples/mesh, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 10.0, walltime_norm: 1.6666666666666667 } +in.abcfire: { folder: examples/fire, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.abcfire_mod: { folder: examples/fire, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.cg: { folder: examples/fire, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.fire: { folder: examples/fire, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.fire_mod: { folder: examples/fire, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.meam.abcfire: { folder: examples/fire, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 43.0, walltime_norm: 7.166666666666667 } +in.meam.fire: { folder: examples/fire, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 62.0, walltime_norm: 10.333333333333334 } in.neb.sivac.abcfire: { folder: examples/fire, status: "failed, ERROR: Cannot use NEB with a single replica (src/REPLICA/neb.cpp:141).", walltime: -1 } in.neb.sivac.abcfire_mod: { folder: examples/fire, status: "failed, ERROR: Cannot use NEB with a single replica (src/REPLICA/neb.cpp:141).", walltime: -1 } in.neb.sivac.fire: { folder: examples/fire, status: "failed, ERROR: Cannot use NEB with a single replica (src/REPLICA/neb.cpp:141).", walltime: -1 } in.neb.sivac.fire_mod: { folder: examples/fire, status: "failed, ERROR: Cannot use NEB with a single replica (src/REPLICA/neb.cpp:141).", walltime: -1 } in.neb.sivac.qm: { folder: examples/fire, status: "failed, ERROR: Cannot use NEB with a single replica (src/REPLICA/neb.cpp:141).", walltime: -1 } -in.bcc.orthog: { folder: examples/triclinic, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.bcc.primitive: { folder: examples/triclinic, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.data.general: { folder: examples/triclinic, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.fcc.orthog: { folder: examples/triclinic, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.fcc.primitive: { folder: examples/triclinic, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.hex.orthog: { folder: examples/triclinic, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.hex.primitive: { folder: examples/triclinic, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.sq2.orthog: { folder: examples/triclinic, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.sq2.primitive: { folder: examples/triclinic, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.tri.srd: { folder: examples/ASPHERE/tri, status: "failed, no Total wall time in the output.", walltime: -1 } -in.star: { folder: examples/ASPHERE/star, status: "completed, 3 rel thermo checks failed", walltime: 12.0, walltime_norm: 2.0 } -in.star.mp: { folder: examples/ASPHERE/star, status: "completed, 3 rel thermo checks failed", walltime: 12.0, walltime_norm: 2.0 } -in.box: { folder: examples/ASPHERE/box, status: "completed, 3 rel thermo checks failed", walltime: 18.0, walltime_norm: 3.0 } -in.box.mp: { folder: examples/ASPHERE/box, status: "completed, 3 rel thermo checks failed", walltime: 18.0, walltime_norm: 3.0 } -in.dimer: { folder: examples/ASPHERE/dimer, status: "completed, 3 rel thermo checks failed", walltime: 6.0, walltime_norm: 1.0 } -in.dimer.mp: { folder: examples/ASPHERE/dimer, status: "completed, 3 rel thermo checks failed", walltime: 16.0, walltime_norm: 2.6666666666666665 } -in.vesicle: { folder: examples/ASPHERE/vesicle, status: "completed, thermo checks passed", walltime: 10.0, walltime_norm: 1.6666666666666667 } -in.line: { folder: examples/ASPHERE/line, status: "failed, no Total wall time in the output.", walltime: -1 } -in.line.srd: { folder: examples/ASPHERE/line, status: "failed, no Total wall time in the output.", walltime: -1 } -in.poly: { folder: examples/ASPHERE/poly, status: "completed, thermo checks passed", walltime: 8.0, walltime_norm: 1.3333333333333333 } -in.poly.mp: { folder: examples/ASPHERE/poly, status: "completed, thermo checks passed", walltime: 9.0, walltime_norm: 1.5 } -in.flat_membrane: { folder: examples/ASPHERE/flat_membrane, status: "completed, 2 rel thermo checks failed", walltime: 7.0, walltime_norm: 1.1666666666666667 } -in.ellipsoid: { folder: examples/ASPHERE/ellipsoid, status: "completed, thermo checks passed", walltime: 9.0, walltime_norm: 1.5 } -in.ellipsoid.mp: { folder: examples/ASPHERE/ellipsoid, status: "completed, thermo checks passed", walltime: 9.0, walltime_norm: 1.5 } -in.ubiquitin: { folder: examples/amoeba, status: "completed, thermo checks passed", walltime: 13.0, walltime_norm: 2.1666666666666665 } -in.water_box.amoeba: { folder: examples/amoeba, status: "completed, thermo checks passed", walltime: 8.0, walltime_norm: 1.3333333333333333 } -in.water_box.hippo: { folder: examples/amoeba, status: "completed, thermo checks passed", walltime: 6.0, walltime_norm: 1.0 } -in.water_dimer.amoeba: { folder: examples/amoeba, status: "completed, 1 abs thermo checks failed", walltime: 0.0, walltime_norm: 0.0 } -in.water_dimer.hippo: { folder: examples/amoeba, status: "completed, 1 rel thermo checks failed", walltime: 0.0, walltime_norm: 0.0 } -in.water_hexamer.amoeba: { folder: examples/amoeba, status: "completed, 1 rel thermo checks failed", walltime: 0.0, walltime_norm: 0.0 } -in.water_hexamer.hippo: { folder: examples/amoeba, status: "completed, 1 rel thermo checks failed", walltime: 0.0, walltime_norm: 0.0 } -in.nb3b: { folder: examples/nb3b, status: "completed, thermo checks passed", walltime: 5.0, walltime_norm: 0.8333333333333334 } -in.nb3b.screened: { folder: examples/nb3b, status: "completed, thermo checks passed", walltime: 30.0, walltime_norm: 5.0 } -in.min: { folder: examples/min, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.min.box: { folder: examples/min, status: "completed, thermo checks passed", walltime: 2.0, walltime_norm: 0.3333333333333333 } +in.bcc.orthog: { folder: examples/triclinic, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.bcc.primitive: { folder: examples/triclinic, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.data.general: { folder: examples/triclinic, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.fcc.orthog: { folder: examples/triclinic, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.fcc.primitive: { folder: examples/triclinic, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.hex.orthog: { folder: examples/triclinic, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.hex.primitive: { folder: examples/triclinic, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.sq2.orthog: { folder: examples/triclinic, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.sq2.primitive: { folder: examples/triclinic, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.tri.srd: { folder: examples/ASPHERE/tri, status: "completed", failed_checks: { abs_diff_failed: 4, rel_diff_failed: 4 }, walltime: 143.0, walltime_norm: 23.833333333333332 } +in.star: { folder: examples/ASPHERE/star, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 3 }, walltime: 12.0, walltime_norm: 2.0 } +in.star.mp: { folder: examples/ASPHERE/star, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 3 }, walltime: 12.0, walltime_norm: 2.0 } +in.box: { folder: examples/ASPHERE/box, status: "completed", failed_checks: { abs_diff_failed: 2, rel_diff_failed: 3 }, walltime: 18.0, walltime_norm: 3.0 } +in.box.mp: { folder: examples/ASPHERE/box, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 3 }, walltime: 19.0, walltime_norm: 3.1666666666666665 } +in.dimer: { folder: examples/ASPHERE/dimer, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 3 }, walltime: 6.0, walltime_norm: 1.0 } +in.dimer.mp: { folder: examples/ASPHERE/dimer, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 3 }, walltime: 16.0, walltime_norm: 2.6666666666666665 } +in.vesicle: { folder: examples/ASPHERE/vesicle, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 9.0, walltime_norm: 1.5 } +in.line: { folder: examples/ASPHERE/line, status: "failed, no Total wall time in the output, timeout (180s expired)", walltime: -1 } +in.line.srd: { folder: examples/ASPHERE/line, status: "failed, no Total wall time in the output, -------------------------------------------------------------------------- +MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD +with errorcode 1. + +NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. +You may or may not see output from other processes, depending on +exactly when Open MPI kills them. +-------------------------------------------------------------------------- +", walltime: -1 } +in.poly: { folder: examples/ASPHERE/poly, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 8.0, walltime_norm: 1.3333333333333333 } +in.poly.mp: { folder: examples/ASPHERE/poly, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 8.0, walltime_norm: 1.3333333333333333 } +in.flat_membrane: { folder: examples/ASPHERE/flat_membrane, status: "completed", failed_checks: { abs_diff_failed: 2, rel_diff_failed: 2 }, walltime: 7.0, walltime_norm: 1.1666666666666667 } +in.ellipsoid: { folder: examples/ASPHERE/ellipsoid, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 9.0, walltime_norm: 1.5 } +in.ellipsoid.mp: { folder: examples/ASPHERE/ellipsoid, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 9.0, walltime_norm: 1.5 } +in.ubiquitin: { folder: examples/amoeba, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 12.0, walltime_norm: 2.0 } +in.water_box.amoeba: { folder: examples/amoeba, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 8.0, walltime_norm: 1.3333333333333333 } +in.water_box.hippo: { folder: examples/amoeba, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 6.0, walltime_norm: 1.0 } +in.water_dimer.amoeba: { folder: examples/amoeba, status: "completed", failed_checks: { abs_diff_failed: 1, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.water_dimer.hippo: { folder: examples/amoeba, status: "completed", failed_checks: { abs_diff_failed: 1, rel_diff_failed: 1 }, walltime: 0.0, walltime_norm: 0.0 } +in.water_hexamer.amoeba: { folder: examples/amoeba, status: "completed", failed_checks: { abs_diff_failed: 1, rel_diff_failed: 1 }, walltime: 0.0, walltime_norm: 0.0 } +in.water_hexamer.hippo: { folder: examples/amoeba, status: "completed", failed_checks: { abs_diff_failed: 1, rel_diff_failed: 1 }, walltime: 0.0, walltime_norm: 0.0 } +in.nb3b: { folder: examples/nb3b, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 5.0, walltime_norm: 0.8333333333333334 } +in.nb3b.screened: { folder: examples/nb3b, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 29.0, walltime_norm: 4.833333333333333 } +in.min: { folder: examples/min, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.min.box: { folder: examples/min, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 2.0, walltime_norm: 0.3333333333333333 } in.balance: { folder: examples/balance, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } in.balance.bond.fast: { folder: examples/balance, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } in.balance.bond.slow: { folder: examples/balance, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } -in.balance.clock.dynamic: { folder: examples/balance, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 17.0, walltime_norm: 2.8333333333333335 } +in.balance.clock.dynamic: { folder: examples/balance, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 16.0, walltime_norm: 2.6666666666666665 } in.balance.clock.static: { folder: examples/balance, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 6.0, walltime_norm: 1.0 } in.balance.group.dynamic: { folder: examples/balance, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 2.0, walltime_norm: 0.3333333333333333 } in.balance.group.static: { folder: examples/balance, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 2.0, walltime_norm: 0.3333333333333333 } @@ -664,55 +779,55 @@ in.water.qmmm.plugin: { folder: examples/QUANTUM/NWChem, status: "failed, unreco in.zeolite.mm: { folder: examples/QUANTUM/NWChem, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } in.zeolite.qmmm: { folder: examples/QUANTUM/NWChem, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'mdi/qmmm' is part of the MDI package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } in.zeolite.qmmm.plugin: { folder: examples/QUANTUM/NWChem, status: "failed, unrecognized command, package not installed, ERROR: Unrecognized fix style 'mdi/qmmm' is part of the MDI package which is not enabled in this LAMMPS binary. (src/modify.cpp:924)", walltime: -1 } -in.wall.ccl: { folder: examples/wall, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.wall.diffusive: { folder: examples/wall, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.wall.flow: { folder: examples/wall, status: "completed, thermo checks passed", walltime: 6.0, walltime_norm: 1.0 } -in.wall.lepton: { folder: examples/wall, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.wall.maxwell: { folder: examples/wall, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.wall.specular: { folder: examples/wall, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.wall.table: { folder: examples/wall, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.meam: { folder: examples/meam, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.meam.shear: { folder: examples/meam, status: "completed, 3 rel thermo checks failed", walltime: 31.0, walltime_norm: 5.166666666666667 } -in.msmeam: { folder: examples/meam/msmeam, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.hugoniostat: { folder: examples/hugoniostat, status: "completed, thermo checks passed", walltime: 10.0, walltime_norm: 1.6666666666666667 } -in.comb.Cu: { folder: examples/comb, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.comb.Cu2O.elastic: { folder: examples/comb, status: "completed, thermo checks passed", walltime: 21.0, walltime_norm: 3.5 } -in.comb.HfO2: { folder: examples/comb, status: "completed, thermo checks passed", walltime: 4.0, walltime_norm: 0.6666666666666666 } -in.comb.Si: { folder: examples/comb, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.comb.Si.elastic: { folder: examples/comb, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.comb3: { folder: examples/comb, status: "completed, thermo checks passed", walltime: 11.0, walltime_norm: 1.8333333333333333 } +in.wall.ccl: { folder: examples/wall, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.wall.diffusive: { folder: examples/wall, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.wall.flow: { folder: examples/wall, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 5.0, walltime_norm: 0.8333333333333334 } +in.wall.lepton: { folder: examples/wall, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.wall.maxwell: { folder: examples/wall, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.wall.specular: { folder: examples/wall, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.wall.table: { folder: examples/wall, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.meam: { folder: examples/meam, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.meam.shear: { folder: examples/meam, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 3 }, walltime: 31.0, walltime_norm: 5.166666666666667 } +in.msmeam: { folder: examples/meam/msmeam, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.hugoniostat: { folder: examples/hugoniostat, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 10.0, walltime_norm: 1.6666666666666667 } +in.comb.Cu: { folder: examples/comb, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.comb.Cu2O.elastic: { folder: examples/comb, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 21.0, walltime_norm: 3.5 } +in.comb.HfO2: { folder: examples/comb, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 4.0, walltime_norm: 0.6666666666666666 } +in.comb.Si: { folder: examples/comb, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.comb.Si.elastic: { folder: examples/comb, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.comb3: { folder: examples/comb, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 11.0, walltime_norm: 1.8333333333333333 } in.tad: { folder: examples/tad, status: "failed, ERROR: Cannot use TAD with a single replica for NEB (src/REPLICA/tad.cpp:79).", walltime: -1 } -in.controller.temp: { folder: examples/controller, status: "completed, thermo checks passed", walltime: 6.0, walltime_norm: 1.0 } -in.controller.wall: { folder: examples/controller, status: "completed, thermo checks passed", walltime: 19.0, walltime_norm: 3.1666666666666665 } -in.reaxff.rdx: { folder: examples/reaxff, status: "completed, 3 rel thermo checks failed", walltime: 0.0, walltime_norm: 0.0 } -in.reaxff.rdx-shielded: { folder: examples/reaxff, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.reaxff.tatb: { folder: examples/reaxff, status: "completed, 2 rel thermo checks failed", walltime: 2.0, walltime_norm: 0.3333333333333333 } -in.reaxff.tatb-shielded: { folder: examples/reaxff, status: "completed, 2 rel thermo checks failed", walltime: 2.0, walltime_norm: 0.3333333333333333 } -in.ci-reax.CH: { folder: examples/reaxff/ci-reaxFF, status: "completed, thermo checks passed", walltime: 13.0, walltime_norm: 2.1666666666666665 } -in.reaxff.hns: { folder: examples/reaxff/HNS, status: "completed, thermo checks passed", walltime: 20.0, walltime_norm: 3.3333333333333335 } -in.VOH: { folder: examples/reaxff/VOH, status: "completed, 2 rel thermo checks failed", walltime: 2.0, walltime_norm: 0.3333333333333333 } +in.controller.temp: { folder: examples/controller, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 6.0, walltime_norm: 1.0 } +in.controller.wall: { folder: examples/controller, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 19.0, walltime_norm: 3.1666666666666665 } +in.reaxff.rdx: { folder: examples/reaxff, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 3 }, walltime: 0.0, walltime_norm: 0.0 } +in.reaxff.rdx-shielded: { folder: examples/reaxff, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.reaxff.tatb: { folder: examples/reaxff, status: "completed", failed_checks: { abs_diff_failed: 1, rel_diff_failed: 2 }, walltime: 2.0, walltime_norm: 0.3333333333333333 } +in.reaxff.tatb-shielded: { folder: examples/reaxff, status: "completed", failed_checks: { abs_diff_failed: 1, rel_diff_failed: 2 }, walltime: 2.0, walltime_norm: 0.3333333333333333 } +in.ci-reax.CH: { folder: examples/reaxff/ci-reaxFF, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 12.0, walltime_norm: 2.0 } +in.reaxff.hns: { folder: examples/reaxff/HNS, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 20.0, walltime_norm: 3.3333333333333335 } +in.VOH: { folder: examples/reaxff/VOH, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 2 }, walltime: 2.0, walltime_norm: 0.3333333333333333 } in.water.acks2: { folder: examples/reaxff/water, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 13.0, walltime_norm: 2.1666666666666665 } in.water.acks2.field: { folder: examples/reaxff/water, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 17.0, walltime_norm: 2.8333333333333335 } in.water.qeq: { folder: examples/reaxff/water, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 6.0, walltime_norm: 1.0 } in.water.qeq.field: { folder: examples/reaxff/water, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 5.0, walltime_norm: 0.8333333333333334 } -in.ZnOH2: { folder: examples/reaxff/ZnOH2, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.FC: { folder: examples/reaxff/FC, status: "completed, thermo checks passed", walltime: 15.0, walltime_norm: 2.5 } -in.RDX: { folder: examples/reaxff/RDX, status: "completed, 3 rel thermo checks failed", walltime: 6.0, walltime_norm: 1.0 } -in.AuO: { folder: examples/reaxff/AuO, status: "completed, thermo checks passed", walltime: 6.0, walltime_norm: 1.0 } -in.CHO: { folder: examples/reaxff/CHO, status: "completed, 2 rel thermo checks failed", walltime: 4.0, walltime_norm: 0.6666666666666666 } -in.FeOH3: { folder: examples/reaxff/FeOH3, status: "completed, thermo checks passed", walltime: 2.0, walltime_norm: 0.3333333333333333 } -in.AB: { folder: examples/reaxff/AB, status: "completed, 3 rel thermo checks failed", walltime: 2.0, walltime_norm: 0.3333333333333333 } -in.grid.2d: { folder: examples/grid, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.grid.3d: { folder: examples/grid, status: "completed, thermo checks passed", walltime: 1.0, walltime_norm: 0.16666666666666666 } -in.sph: { folder: examples/grid, status: "completed, thermo checks passed", walltime: 36.0, walltime_norm: 6.0 } +in.ZnOH2: { folder: examples/reaxff/ZnOH2, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.FC: { folder: examples/reaxff/FC, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 15.0, walltime_norm: 2.5 } +in.RDX: { folder: examples/reaxff/RDX, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 3 }, walltime: 6.0, walltime_norm: 1.0 } +in.AuO: { folder: examples/reaxff/AuO, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 6.0, walltime_norm: 1.0 } +in.CHO: { folder: examples/reaxff/CHO, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 2 }, walltime: 3.0, walltime_norm: 0.5 } +in.FeOH3: { folder: examples/reaxff/FeOH3, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 2.0, walltime_norm: 0.3333333333333333 } +in.AB: { folder: examples/reaxff/AB, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 3 }, walltime: 2.0, walltime_norm: 0.3333333333333333 } +in.grid.2d: { folder: examples/grid, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.grid.3d: { folder: examples/grid, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.sph: { folder: examples/grid, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 36.0, walltime_norm: 6.0 } in.yaml: { folder: examples/yaml, status: "completed, error parsing log.lammps into YAML", walltime: 3.0, walltime_norm: 0.5 } -in.hBN_shift: { folder: examples/tersoff, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.tersoff: { folder: examples/tersoff, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.friction: { folder: examples/friction, status: "completed, thermo checks passed", walltime: 2.0, walltime_norm: 0.3333333333333333 } -in.cmap: { folder: examples/cmap, status: "completed, 1 rel thermo checks failed", walltime: 1.0, walltime_norm: 0.16666666666666666 } -in.dipole: { folder: examples/dipole, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.colloid: { folder: examples/colloid, status: "completed, 3 rel thermo checks failed", walltime: 4.0, walltime_norm: 0.6666666666666666 } -in.streitz.ewald: { folder: examples/streitz, status: "completed, 2 rel thermo checks failed", walltime: 54.0, walltime_norm: 9.0 } +in.hBN_shift: { folder: examples/tersoff, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.tersoff: { folder: examples/tersoff, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.friction: { folder: examples/friction, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 2.0, walltime_norm: 0.3333333333333333 } +in.cmap: { folder: examples/cmap, status: "completed", failed_checks: { abs_diff_failed: 1, rel_diff_failed: 1 }, walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.dipole: { folder: examples/dipole, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.colloid: { folder: examples/colloid, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 3 }, walltime: 4.0, walltime_norm: 0.6666666666666666 } +in.streitz.ewald: { folder: examples/streitz, status: "completed", failed_checks: { abs_diff_failed: 1, rel_diff_failed: 2 }, walltime: 53.0, walltime_norm: 8.833333333333334 } in.streitz.wolf: { folder: examples/streitz, status: "failed, mismatched columns in the log files", walltime: 57.0, walltime_norm: 9.5 } in.neb.hop1: { folder: examples/neb, status: "failed, ERROR: Cannot use NEB with a single replica (src/REPLICA/neb.cpp:141).", walltime: -1 } in.neb.hop1.end: { folder: examples/neb, status: "failed, ERROR: Cannot use NEB with a single replica (src/REPLICA/neb.cpp:141).", walltime: -1 } @@ -722,17 +837,17 @@ in.fix_python_invoke: { folder: examples/python, status: "failed, ERROR: Could n in.fix_python_invoke_neighlist: { folder: examples/python, status: "failed, ERROR: Could not process Python string: .", walltime: -1 } in.fix_python_move_nve_melt: { folder: examples/python, status: "failed, ERROR: Loading python integrator module failure (src/PYTHON/fix_python_move.cpp:64).", walltime: -1 } in.fix_python_move_nve_melt_opt: { folder: examples/python, status: "failed, ERROR: Loading python integrator module failure (src/PYTHON/fix_python_move.cpp:64).", walltime: -1 } -in.pair_python_coulomb: { folder: examples/python, status: "completed, thermo checks passed", walltime: 3.0, walltime_norm: 0.5 } -in.pair_python_harmonic: { folder: examples/python, status: "completed, thermo checks passed", walltime: 45.0, walltime_norm: 7.5 } -in.pair_python_hybrid: { folder: examples/python, status: "completed, 3 rel thermo checks failed", walltime: 13.0, walltime_norm: 2.1666666666666665 } -in.pair_python_long: { folder: examples/python, status: "completed, thermo checks passed", walltime: 4.0, walltime_norm: 0.6666666666666666 } -in.pair_python_melt: { folder: examples/python, status: "completed, 3 rel thermo checks failed", walltime: 28.0, walltime_norm: 4.666666666666667 } -in.pair_python_spce: { folder: examples/python, status: "completed, thermo checks passed", walltime: 11.0, walltime_norm: 1.8333333333333333 } -in.pair_python_table: { folder: examples/python, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.pair_python_coulomb: { folder: examples/python, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 3.0, walltime_norm: 0.5 } +in.pair_python_harmonic: { folder: examples/python, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 45.0, walltime_norm: 7.5 } +in.pair_python_hybrid: { folder: examples/python, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 3 }, walltime: 13.0, walltime_norm: 2.1666666666666665 } +in.pair_python_long: { folder: examples/python, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 4.0, walltime_norm: 0.6666666666666666 } +in.pair_python_melt: { folder: examples/python, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 3 }, walltime: 28.0, walltime_norm: 4.666666666666667 } +in.pair_python_spce: { folder: examples/python, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 11.0, walltime_norm: 1.8333333333333333 } +in.pair_python_table: { folder: examples/python, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } in.python: { folder: examples/python, status: "failed, ERROR on proc 0: Python evaluation of function loop failed (src/PYTHON/python_impl.cpp:384).", walltime: -1 } -in.bcc: { folder: examples/steinhardt, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.fcc: { folder: examples/steinhardt, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.icos: { folder: examples/steinhardt, status: "completed, thermo checks passed", walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.bcc: { folder: examples/steinhardt, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.fcc: { folder: examples/steinhardt, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.icos: { folder: examples/steinhardt, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 1.0, walltime_norm: 0.16666666666666666 } in.kim-ex.melt: { folder: examples/kim, status: "failed, unknown command, package not installed, ERROR: Unknown command: kim init LennardJones_Ar real (src/input.cpp:314)", walltime: -1 } in.kim-pm-property: { folder: examples/kim, status: "failed, unknown command, package not installed, ERROR: Unknown command: kim init LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004 metal (src/input.cpp:314)", walltime: -1 } in.kim-pm-query.melt: { folder: examples/kim, status: "failed, unknown command, package not installed, ERROR: Unknown command: kim init SW_StillingerWeber_1985_Si__MO_405512056662_005 real (src/input.cpp:314)", walltime: -1 } @@ -740,70 +855,78 @@ in.kim-pm.melt: { folder: examples/kim, status: "failed, unknown command, packag in.kim-query: { folder: examples/kim, status: "failed, unknown command, package not installed, ERROR: Unknown command: kim init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal (src/input.cpp:314)", walltime: -1 } in.kim-sm.melt: { folder: examples/kim, status: "failed, unknown command, package not installed, ERROR: Unknown command: kim init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real (src/input.cpp:314)", walltime: -1 } in.lammps.melt: { folder: examples/kim, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 2.0, walltime_norm: 0.3333333333333333 } -in.ellipse.gayberne: { folder: examples/ellipse, status: "completed, 2 rel thermo checks failed", walltime: 1.0, walltime_norm: 0.16666666666666666 } -in.ellipse.resquared: { folder: examples/ellipse, status: "completed, 2 rel thermo checks failed", walltime: 2.0, walltime_norm: 0.3333333333333333 } -in.cos.1000SPCE: { folder: examples/VISCOSITY, status: "completed, 3 rel thermo checks failed", walltime: 36.0, walltime_norm: 6.0 } -in.einstein.2d: { folder: examples/VISCOSITY, status: "completed, thermo checks passed", walltime: 38.0, walltime_norm: 6.333333333333333 } -in.gk.2d: { folder: examples/VISCOSITY, status: "completed, thermo checks passed", walltime: 38.0, walltime_norm: 6.333333333333333 } -in.mp.2d: { folder: examples/VISCOSITY, status: "completed, thermo checks passed", walltime: 5.0, walltime_norm: 0.8333333333333334 } -in.nemd.2d: { folder: examples/VISCOSITY, status: "completed, 8 rel thermo checks failed", walltime: 17.0, walltime_norm: 2.8333333333333335 } -in.wall.2d: { folder: examples/VISCOSITY, status: "completed, thermo checks passed", walltime: 10.0, walltime_norm: 1.6666666666666667 } -in.gcmc.co2: { folder: examples/mc, status: "completed, thermo checks passed", walltime: 11.0, walltime_norm: 1.8333333333333333 } -in.gcmc.h2o: { folder: examples/mc, status: "failed, no Total wall time in the output.", walltime: -1 } -in.gcmc.lj: { folder: examples/mc, status: "completed, thermo checks passed", walltime: 18.0, walltime_norm: 3.0 } -in.mixed: { folder: examples/mc, status: "failed, no Total wall time in the output.", walltime: -1 } -in.pure: { folder: examples/mc, status: "failed, no Total wall time in the output.", walltime: -1 } -in.sgcmc.eam: { folder: examples/mc, status: "completed, thermo checks passed", walltime: 46.0, walltime_norm: 7.666666666666667 } -in.widom.lj: { folder: examples/mc, status: "completed, thermo checks passed", walltime: 8.0, walltime_norm: 1.3333333333333333 } -in.widom.spce: { folder: examples/mc, status: "completed, thermo checks passed", walltime: 45.0, walltime_norm: 7.5 } -in.mc: { folder: examples/MC-LOOP, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.flow.couette: { folder: examples/flow, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.flow.pois: { folder: examples/flow, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } +in.ellipse.gayberne: { folder: examples/ellipse, status: "completed", failed_checks: { abs_diff_failed: 2, rel_diff_failed: 2 }, walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.ellipse.resquared: { folder: examples/ellipse, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 2 }, walltime: 2.0, walltime_norm: 0.3333333333333333 } +in.cos.1000SPCE: { folder: examples/VISCOSITY, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 3 }, walltime: 36.0, walltime_norm: 6.0 } +in.einstein.2d: { folder: examples/VISCOSITY, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 39.0, walltime_norm: 6.5 } +in.gk.2d: { folder: examples/VISCOSITY, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 39.0, walltime_norm: 6.5 } +in.mp.2d: { folder: examples/VISCOSITY, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 5.0, walltime_norm: 0.8333333333333334 } +in.nemd.2d: { folder: examples/VISCOSITY, status: "completed", failed_checks: { abs_diff_failed: 8, rel_diff_failed: 8 }, walltime: 17.0, walltime_norm: 2.8333333333333335 } +in.wall.2d: { folder: examples/VISCOSITY, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 10.0, walltime_norm: 1.6666666666666667 } +in.gcmc.co2: { folder: examples/mc, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 11.0, walltime_norm: 1.8333333333333333 } +in.gcmc.h2o: { folder: examples/mc, status: "completed", failed_checks: { abs_diff_failed: 8, rel_diff_failed: 8 }, walltime: 138.0, walltime_norm: 23.0 } +in.gcmc.lj: { folder: examples/mc, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 11.0, walltime_norm: 1.8333333333333333 } +in.mixed: { folder: examples/mc, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 57.0, walltime_norm: 9.5 } +in.pure: { folder: examples/mc, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 57.0, walltime_norm: 9.5 } +in.sgcmc.eam: { folder: examples/mc, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 43.0, walltime_norm: 7.166666666666667 } +in.widom.lj: { folder: examples/mc, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 8.0, walltime_norm: 1.3333333333333333 } +in.widom.spce: { folder: examples/mc, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 44.0, walltime_norm: 7.333333333333333 } +in.mc: { folder: examples/MC-LOOP, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.flow.couette: { folder: examples/flow, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.flow.pois: { folder: examples/flow, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } in.prd: { folder: examples/prd, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 3.0, walltime_norm: 0.5 } -in.C_SNAP: { folder: examples/snap, status: "completed, thermo checks passed", walltime: 34.0, walltime_norm: 5.666666666666667 } -in.grid.snap: { folder: examples/snap, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.grid.tri: { folder: examples/snap, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.snap.InP.JCPA2020: { folder: examples/snap, status: "completed, thermo checks passed", walltime: 15.0, walltime_norm: 2.5 } -in.snap.Mo_Chen: { folder: examples/snap, status: "completed, thermo checks passed", walltime: 1.0, walltime_norm: 0.16666666666666666 } -in.snap.Ta06A: { folder: examples/snap, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.snap.W.2940: { folder: examples/snap, status: "completed, thermo checks passed", walltime: 2.0, walltime_norm: 0.3333333333333333 } -in.snap.WBe.PRB2019: { folder: examples/snap, status: "completed, thermo checks passed", walltime: 2.0, walltime_norm: 0.3333333333333333 } +in.C_SNAP: { folder: examples/snap, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 34.0, walltime_norm: 5.666666666666667 } +in.grid.snap: { folder: examples/snap, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.grid.tri: { folder: examples/snap, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.snap.InP.JCPA2020: { folder: examples/snap, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 15.0, walltime_norm: 2.5 } +in.snap.Mo_Chen: { folder: examples/snap, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.snap.Ta06A: { folder: examples/snap, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.snap.W.2940: { folder: examples/snap, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 2.0, walltime_norm: 0.3333333333333333 } +in.snap.WBe.PRB2019: { folder: examples/snap, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 2.0, walltime_norm: 0.3333333333333333 } in.snap.compute: { folder: examples/snap, status: "completed, but no Step nor Loop in the output.", walltime: 0.0, walltime_norm: 0.0 } in.snap.compute.quadratic: { folder: examples/snap, status: "completed, but no Step nor Loop in the output.", walltime: 0.0, walltime_norm: 0.0 } -in.snap.hybrid.WSNAP.HePair: { folder: examples/snap, status: "completed, thermo checks passed", walltime: 2.0, walltime_norm: 0.3333333333333333 } +in.snap.hybrid.WSNAP.HePair: { folder: examples/snap, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 2.0, walltime_norm: 0.3333333333333333 } in.snap.scale.Ni_Zuo_JCPA2020: { folder: examples/snap, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 3.0, walltime_norm: 0.5 } in.lammps: { folder: examples/COUPLE/lammps_spparks, status: "failed, ERROR: Cannot open file data.lammps: No such file or directory (src/read_data.cpp:367).", walltime: -1 } in.spparks: { folder: examples/COUPLE/lammps_spparks, status: "failed, unknown command, package not installed, ERROR: Unknown command: seed 56789 (src/input.cpp:314)", walltime: -1 } in.lj: { folder: examples/COUPLE/plugin, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } in.fix_external: { folder: examples/COUPLE/python, status: "completed, but no Step nor Loop in the output.", walltime: 0.0, walltime_norm: 0.0 } -in.chain: { folder: examples/COUPLE/multiple, status: "failed, no Total wall time in the output.", walltime: -1 } +in.chain: { folder: examples/COUPLE/multiple, status: "failed, no Total wall time in the output, -------------------------------------------------------------------------- +MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD +with errorcode 1. + +NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. +You may or may not see output from other processes, depending on +exactly when Open MPI kills them. +-------------------------------------------------------------------------- +", walltime: -1 } in.lj: { folder: examples/COUPLE/simple, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } -in.body: { folder: examples/body, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.cubes: { folder: examples/body, status: "completed, 2 rel thermo checks failed", walltime: 36.0, walltime_norm: 6.0 } -in.pour3d: { folder: examples/body, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.squares: { folder: examples/body, status: "completed, 3 rel thermo checks failed", walltime: 3.0, walltime_norm: 0.5 } -in.wall2d: { folder: examples/body, status: "completed, 3 rel thermo checks failed", walltime: 2.0, walltime_norm: 0.3333333333333333 } -in.atm: { folder: examples/atm, status: "completed, thermo checks passed", walltime: 13.0, walltime_norm: 2.1666666666666665 } +in.body: { folder: examples/body, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.cubes: { folder: examples/body, status: "completed", failed_checks: { abs_diff_failed: 2, rel_diff_failed: 2 }, walltime: 36.0, walltime_norm: 6.0 } +in.pour3d: { folder: examples/body, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.squares: { folder: examples/body, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 3 }, walltime: 3.0, walltime_norm: 0.5 } +in.wall2d: { folder: examples/body, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 3 }, walltime: 2.0, walltime_norm: 0.3333333333333333 } +in.atm: { folder: examples/atm, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 13.0, walltime_norm: 2.1666666666666665 } in.ar.lj: { folder: examples/UNITS, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } in.ar.metal: { folder: examples/UNITS, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } in.ar.real: { folder: examples/UNITS, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } -in.mos2-bulk: { folder: examples/threebody, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.mos2.rebomos: { folder: examples/threebody, status: "completed, thermo checks passed", walltime: 21.0, walltime_norm: 3.5 } +in.mos2-bulk: { folder: examples/threebody, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.mos2.rebomos: { folder: examples/threebody, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 21.0, walltime_norm: 3.5 } in.mos2.sw.mod: { folder: examples/threebody, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 1.0, walltime_norm: 0.16666666666666666 } -in.threebody: { folder: examples/threebody, status: "completed, thermo checks passed", walltime: 1.0, walltime_norm: 0.16666666666666666 } -in.nemd: { folder: examples/nemd, status: "completed, 3 rel thermo checks failed", walltime: 0.0, walltime_norm: 0.0 } -in.obstacle: { folder: examples/obstacle, status: "completed, thermo checks passed", walltime: 0.0, walltime_norm: 0.0 } -in.crack: { folder: examples/crack, status: "completed, thermo checks passed", walltime: 3.0, walltime_norm: 0.5 } +in.threebody: { folder: examples/threebody, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 1.0, walltime_norm: 0.16666666666666666 } +in.nemd: { folder: examples/nemd, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 3 }, walltime: 0.0, walltime_norm: 0.0 } +in.obstacle: { folder: examples/obstacle, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 0.0, walltime_norm: 0.0 } +in.crack: { folder: examples/crack, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 3.0, walltime_norm: 0.5 } in.elastic: { folder: examples/ELASTIC, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 0.0, walltime_norm: 0.0 } in.peri-pmb: { folder: examples/peri, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 9.0, walltime_norm: 1.5 } -in.peri.eps: { folder: examples/peri, status: "completed, 3 rel thermo checks failed", walltime: 21.0, walltime_norm: 3.5 } -in.peri.lps: { folder: examples/peri, status: "completed, 3 rel thermo checks failed", walltime: 17.0, walltime_norm: 2.8333333333333335 } -in.peri.pmb: { folder: examples/peri, status: "completed, thermo checks passed", walltime: 9.0, walltime_norm: 1.5 } -in.peri.ves: { folder: examples/peri, status: "completed, 3 rel thermo checks failed", walltime: 21.0, walltime_norm: 3.5 } +in.peri.eps: { folder: examples/peri, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 3 }, walltime: 21.0, walltime_norm: 3.5 } +in.peri.lps: { folder: examples/peri, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 3 }, walltime: 17.0, walltime_norm: 2.8333333333333335 } +in.peri.pmb: { folder: examples/peri, status: "completed", failed_checks: { abs_diff_failed: 0, rel_diff_failed: 0 }, walltime: 9.0, walltime_norm: 1.5 } +in.peri.ves: { folder: examples/peri, status: "completed", failed_checks: { abs_diff_failed: 3, rel_diff_failed: 3 }, walltime: 21.0, walltime_norm: 3.5 } in.hyper.global: { folder: examples/hyper, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 53.0, walltime_norm: 8.833333333333334 } -in.hyper.local: { folder: examples/hyper, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 14.0, walltime_norm: 2.3333333333333335 } -in.spce: { folder: examples/rdf-adf, status: "failed, no Total wall time in the output.", walltime: -1 } -in.elastic: { folder: examples/ELASTIC_T/BORN_MATRIX/Silicon, status: "failed, no Total wall time in the output.", walltime: -1 } -in.ljcov: { folder: examples/ELASTIC_T/BORN_MATRIX/Argon/Analytical, status: "failed, no Total wall time in the output.", walltime: -1 } -in.ljcov: { folder: examples/ELASTIC_T/BORN_MATRIX/Argon/Numdiff, status: "failed, no Total wall time in the output.", walltime: -1 } -in.elastic: { folder: examples/ELASTIC_T/DEFORMATION/Silicon, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 9.0, walltime_norm: 1.5 } +in.hyper.local: { folder: examples/hyper, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 13.0, walltime_norm: 2.1666666666666665 } +in.spce: { folder: examples/rdf-adf, status: "completed", failed_checks: { abs_diff_failed: 6, rel_diff_failed: 6 }, walltime: 88.0, walltime_norm: 14.666666666666666 } +in.elastic: { folder: examples/ELASTIC_T/BORN_MATRIX/Silicon, status: "completed, error parsing log.lammps into YAML", walltime: 62.0, walltime_norm: 10.333333333333334 } +in.ljcov: { folder: examples/ELASTIC_T/BORN_MATRIX/Argon/Analytical, status: "failed, no Total wall time in the output, timeout (180s expired)", walltime: -1 } +in.ljcov: { folder: examples/ELASTIC_T/BORN_MATRIX/Argon/Numdiff, status: "failed, no Total wall time in the output, timeout (180s expired)", walltime: -1 } +in.elastic: { folder: examples/ELASTIC_T/DEFORMATION/Silicon, status: "completed, numerical checks skipped due to missing the reference log file", walltime: 6.0, walltime_norm: 1.0 } From 23bdc5ddc2b8d7116b3822a744d797900ebd43f7 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Tue, 10 Sep 2024 00:18:50 -0500 Subject: [PATCH 160/314] Allowed number of blocks greater than 65,535 for k_transpose --- lib/gpu/lal_neighbor.cpp | 17 +++++++++++++++-- lib/gpu/lal_neighbor_gpu.cu | 10 +++++----- 2 files changed, 20 insertions(+), 7 deletions(-) diff --git a/lib/gpu/lal_neighbor.cpp b/lib/gpu/lal_neighbor.cpp index 10816e2fa6..62ab2b31d0 100644 --- a/lib/gpu/lal_neighbor.cpp +++ b/lib/gpu/lal_neighbor.cpp @@ -586,8 +586,21 @@ void Neighbor::build_nbor_list(double **x, const int inum, const int host_inum, const int b2y=_block_cell_2d; const int g2x=static_cast(ceil(static_cast(_maxspecial)/b2x)); const int g2y=static_cast(ceil(static_cast(nt)/b2y)); - _shared->k_transpose.set_size(g2x,g2y,b2x,b2y); - _shared->k_transpose.run(&dev_special,&dev_special_t,&_maxspecial,&nt); + const int max_num_blocks = 65535; + int shift = 0; + if (g2y < max_num_blocks) { + _shared->k_transpose.set_size(g2x,g2y,b2x,b2y); + _shared->k_transpose.run(&dev_special,&dev_special_t,&_maxspecial,&nt,&shift); + } else { + const int num_rounds = ceil(static_cast(g2y) / max_num_blocks); + int g2y_m = 65534; + for (int i = 0; i < num_rounds; i++) { + _shared->k_transpose.set_size(g2x,g2y_m,b2x,b2y); + _shared->k_transpose.run(&dev_special,&dev_special_t,&_maxspecial,&nt,&shift); + shift += g2y_m; + } + } + time_transpose.stop(); } diff --git a/lib/gpu/lal_neighbor_gpu.cu b/lib/gpu/lal_neighbor_gpu.cu index a7506fc5c3..7d0941ccd5 100644 --- a/lib/gpu/lal_neighbor_gpu.cu +++ b/lib/gpu/lal_neighbor_gpu.cu @@ -147,7 +147,7 @@ __kernel void kernel_calc_cell_counts(const unsigned *restrict cell_id, __kernel void transpose(__global tagint *restrict out, const __global tagint *restrict in, - int columns_in, int rows_in) + int columns_in, int rows_in, int shift) { __local tagint block[BLOCK_CELL_2D][BLOCK_CELL_2D+1]; @@ -158,15 +158,15 @@ __kernel void transpose(__global tagint *restrict out, unsigned i=bi*BLOCK_CELL_2D+ti; unsigned j=bj*BLOCK_CELL_2D+tj; - if ((i Date: Tue, 10 Sep 2024 00:36:13 -0500 Subject: [PATCH 161/314] fixed the value of shift being the number of rows processed in each chunk (g2y_m * b2y) --- lib/gpu/lal_neighbor.cpp | 11 +++++++---- 1 file changed, 7 insertions(+), 4 deletions(-) diff --git a/lib/gpu/lal_neighbor.cpp b/lib/gpu/lal_neighbor.cpp index 62ab2b31d0..ba2a328130 100644 --- a/lib/gpu/lal_neighbor.cpp +++ b/lib/gpu/lal_neighbor.cpp @@ -586,21 +586,24 @@ void Neighbor::build_nbor_list(double **x, const int inum, const int host_inum, const int b2y=_block_cell_2d; const int g2x=static_cast(ceil(static_cast(_maxspecial)/b2x)); const int g2y=static_cast(ceil(static_cast(nt)/b2y)); + // maximum number of blocks on the device const int max_num_blocks = 65535; int shift = 0; if (g2y < max_num_blocks) { _shared->k_transpose.set_size(g2x,g2y,b2x,b2y); _shared->k_transpose.run(&dev_special,&dev_special_t,&_maxspecial,&nt,&shift); } else { - const int num_rounds = ceil(static_cast(g2y) / max_num_blocks); + // using a fixed number of blocks int g2y_m = 65534; - for (int i = 0; i < num_rounds; i++) { + // number of chunks needed for the whole transpose + const int num_chunks = ceil(static_cast(g2y) / g2y_m); + for (int i = 0; i < num_chunks; i++) { _shared->k_transpose.set_size(g2x,g2y_m,b2x,b2y); _shared->k_transpose.run(&dev_special,&dev_special_t,&_maxspecial,&nt,&shift); - shift += g2y_m; + shift += g2y_m*b2y; } } - + time_transpose.stop(); } From c63c88f8b6804f58399429dd3fd52bcf634109ee Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Tue, 10 Sep 2024 08:58:42 -0500 Subject: [PATCH 162/314] reduced the max number of blocks for each transpose --- lib/gpu/lal_neighbor.cpp | 11 ++++++----- 1 file changed, 6 insertions(+), 5 deletions(-) diff --git a/lib/gpu/lal_neighbor.cpp b/lib/gpu/lal_neighbor.cpp index ba2a328130..101e92953c 100644 --- a/lib/gpu/lal_neighbor.cpp +++ b/lib/gpu/lal_neighbor.cpp @@ -586,19 +586,20 @@ void Neighbor::build_nbor_list(double **x, const int inum, const int host_inum, const int b2y=_block_cell_2d; const int g2x=static_cast(ceil(static_cast(_maxspecial)/b2x)); const int g2y=static_cast(ceil(static_cast(nt)/b2y)); - // maximum number of blocks on the device - const int max_num_blocks = 65535; + // the maximum number of blocks on the device is typically 65535 + // we can use a lower number to have more resource per block + const int max_num_blocks = 32768; int shift = 0; if (g2y < max_num_blocks) { _shared->k_transpose.set_size(g2x,g2y,b2x,b2y); _shared->k_transpose.run(&dev_special,&dev_special_t,&_maxspecial,&nt,&shift); } else { // using a fixed number of blocks - int g2y_m = 65534; + int g2y_m = max_num_blocks; + _shared->k_transpose.set_size(g2x,g2y_m,b2x,b2y); // number of chunks needed for the whole transpose const int num_chunks = ceil(static_cast(g2y) / g2y_m); - for (int i = 0; i < num_chunks; i++) { - _shared->k_transpose.set_size(g2x,g2y_m,b2x,b2y); + for (int i = 0; i < num_chunks; i++) { _shared->k_transpose.run(&dev_special,&dev_special_t,&_maxspecial,&nt,&shift); shift += g2y_m*b2y; } From b16bb27184cb873ff9da8136d99f9043b6c19e91 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Tue, 10 Sep 2024 09:47:07 -0500 Subject: [PATCH 163/314] revert to using the max number of blocks on device for each pass, as the number of blocks (32767 or 65535) already saturates the number of SMs anyway --- lib/gpu/lal_neighbor.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/lib/gpu/lal_neighbor.cpp b/lib/gpu/lal_neighbor.cpp index 101e92953c..051f55f0a3 100644 --- a/lib/gpu/lal_neighbor.cpp +++ b/lib/gpu/lal_neighbor.cpp @@ -587,8 +587,8 @@ void Neighbor::build_nbor_list(double **x, const int inum, const int host_inum, const int g2x=static_cast(ceil(static_cast(_maxspecial)/b2x)); const int g2y=static_cast(ceil(static_cast(nt)/b2y)); // the maximum number of blocks on the device is typically 65535 - // we can use a lower number to have more resource per block - const int max_num_blocks = 32768; + // in principle we can use a lower number to have more resource per block 32768 + const int max_num_blocks = 65535; int shift = 0; if (g2y < max_num_blocks) { _shared->k_transpose.set_size(g2x,g2y,b2x,b2y); From 847ce1e3632e1421d17042b1bbfc57ba89290f2a Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Tue, 10 Sep 2024 15:39:52 -0500 Subject: [PATCH 164/314] enable generating new reference log files if desirable --- tools/regression-tests/run_tests.py | 49 +++++++++++++++++++++-------- 1 file changed, 36 insertions(+), 13 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 5f88f03f64..efbfb2ac25 100755 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -157,6 +157,8 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file using_markers = False EPSILON = np.float64(config['epsilon']) nugget = float(config['nugget']) + genref = config['genref'] + compiler = config['compiler'] use_valgrind = False if 'valgrind' in config['mpiexec']: use_valgrind = True @@ -325,7 +327,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file config['nprocs'] = saved_nprocs # check if the output contains ERROR - # there might not be a log.lammps generated at this point, or only log.lammps contains only the date line + # there might not be a log file generated at this point, or only the log file contains only the date line if "ERROR" in output: error_line = "" for line in output.split('\n'): @@ -357,16 +359,18 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file test_id = test_id + 1 continue - # check if a log.lammps file exists in the current folder - if os.path.isfile("log.lammps") == False: - msg = f" failed, no log.lammps generated with {input_test} with return code {returncode}.\n" + # check if a log file log.{basename}.{nprocs} exists in the current folder + logfilename = f"log.{basename}.{nprocs}" + + if os.path.isfile(logfilename) == False: + msg = f" failed, no log.{basename}.{nprocs} generated with {input_test} with return code {returncode}.\n" print(msg) logger.info(msg) logger.info(f" Output:") logger.info(f" {output}") logger.info(f" Error:\n{error}") - msg = f"{input}: {{ folder: {input_folder}, status: \"failed, no log.lammps\", walltime: {walltime} }}\n" + msg = f"{input}: {{ folder: {input_folder}, status: \"failed, no log file generated\", walltime: {walltime} }}\n" progress.write(msg) progress.close() failure.write(msg) @@ -375,9 +379,14 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file test_id = test_id + 1 continue else: - # save a copy of the log file for further inspection - cmd_str = f"cp log.lammps log.{basename}.{nprocs}" - p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) + # generate a new log file whose name has the format of log.{date}.{basename}.{compiler}.{nprocs} + if genref == True: + dmy = datetime.datetime.now() + date = dmy.strftime("%d%b%y") + # assume g++ for now, but is be available from running "lmp_binary -h" + compiler = "g++" + cmd_str = f"cp log.{basename}.{nprocs} log.{date}.{basename}.{compiler}.{nprocs}" + p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) # if skip numerical checks, then skip the rest if skip_numerical_check == True: @@ -795,6 +804,7 @@ def get_lammps_build_configuration(lmp_binary): reading = False operating_system = "" GitInfo = "" + compiler = "g++" row = 0 for line in output: if line != "": @@ -810,7 +820,11 @@ def get_lammps_build_configuration(lmp_binary): operating_system = line if "Git info" in line: GitInfo = line - + if "Compiler" in line: + if "GNU" in line: + compiler = "g++" + if "Intel" in line: + compiler = "icc" row += 1 packages = packages.strip() @@ -824,20 +838,24 @@ def get_lammps_build_configuration(lmp_binary): row += 1 - return packages.split(" "), operating_system, GitInfo, compile_flags + return packages.split(" "), operating_system, GitInfo, compile_flags, compiler ''' launch LAMMPS using the configuration defined in the dictionary config with an input file TODO: - generate new reference values if needed ''' -def execute(lmp_binary, config, input_file_name, generate_ref_yaml=False): +def execute(lmp_binary, config, input_file_name, generate_ref=False): cmd_str = "" # check if mpiexec/mpirun is used if config['mpiexec']: cmd_str += config['mpiexec'] + " " + config['mpiexec_numproc_flag'] + " " + config['nprocs'] + " " - cmd_str += lmp_binary + " -in " + input_file_name + " " + config['args'] + # write to a log file with format log.{basename}.{nprocs} + basename = input_file_name[3:] + logfilename = f"log.{basename}.{config['nprocs']}" + + cmd_str += lmp_binary + " -in " + input_file_name + " " + config['args'] + " -log " + logfilename logger.info(f" Executing: {cmd_str}") # set a timeout (in seconds) for each run @@ -1325,10 +1343,11 @@ if __name__ == "__main__": lmp_binary = os.path.abspath(config['lmp_binary']) # print out the binary info - packages, operating_system, GitInfo, compile_flags = get_lammps_build_configuration(lmp_binary) + packages, operating_system, GitInfo, compile_flags, compiler = get_lammps_build_configuration(lmp_binary) print("\nLAMMPS build info:") print(f" - {operating_system}") print(f" - {GitInfo}") + print(f" - Compiler: {compiler}") print(f" - Active compile flags: {compile_flags}") print(f" - List of {len(packages)} installed packages:") all_pkgs = "" @@ -1336,6 +1355,10 @@ if __name__ == "__main__": all_pkgs += p + " " print(all_pkgs) + # augment config with additional keys + config['compiler'] = compiler + config['genref'] = genref + all_results = [] # save current working dir From 8e2dacd0e3efb5805e07d6d610a00fa1a1e2afcb Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Tue, 10 Sep 2024 15:51:04 -0500 Subject: [PATCH 165/314] put some cosmetic stuffs --- tools/regression-tests/run_tests.py | 28 ++++++++++++++++++++++++---- 1 file changed, 24 insertions(+), 4 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index efbfb2ac25..af9d8dd085 100755 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -23,6 +23,7 @@ Some benefits include: + keeping track of the testing progress to resume the testing from the last checkpoint (skipping completed runs) + distributing the input list across multiple processes by splitting the list of input scripts into separate runs (there are ~800 input scripts under the top-level examples) + + generating new reference log files if desirable Input arguments: + the path to a LAMMPS binary (can be relative to the working directory) @@ -794,7 +795,7 @@ def extract_data_to_yaml(inputFileName): return thermo ''' - return a tuple of the list of installed packages, OS, GitInfo and compile_flags + return a dictionary of the list of installed packages, OS, GitInfo, compiler and compile_flags ''' def get_lammps_build_configuration(lmp_binary): cmd_str = lmp_binary + " -h" @@ -805,6 +806,7 @@ def get_lammps_build_configuration(lmp_binary): operating_system = "" GitInfo = "" compiler = "g++" + compiler_full = "" row = 0 for line in output: if line != "": @@ -821,6 +823,7 @@ def get_lammps_build_configuration(lmp_binary): if "Git info" in line: GitInfo = line if "Compiler" in line: + compiler_full = line if "GNU" in line: compiler = "g++" if "Intel" in line: @@ -838,7 +841,17 @@ def get_lammps_build_configuration(lmp_binary): row += 1 - return packages.split(" "), operating_system, GitInfo, compile_flags, compiler + installed_packages = packages.split(" ") + build_config = { + 'installed_packages': installed_packages, + 'operating_system': operating_system, + 'git_info': GitInfo, + 'compiler': compiler, + 'compiler_full': compiler_full, + 'compile_flags': compile_flags, + } + + return build_config ''' launch LAMMPS using the configuration defined in the dictionary config with an input file @@ -1343,11 +1356,18 @@ if __name__ == "__main__": lmp_binary = os.path.abspath(config['lmp_binary']) # print out the binary info - packages, operating_system, GitInfo, compile_flags, compiler = get_lammps_build_configuration(lmp_binary) + build_config = get_lammps_build_configuration(lmp_binary) + packages = build_config['installed_packages'] + operating_system = build_config['installed_packages'] + GitInfo = build_config['git_info'] + compiler = build_config['compiler'] + compiler_full = build_config['compiler_full'] + compile_flags = build_config['compile_flags'] + print("\nLAMMPS build info:") print(f" - {operating_system}") print(f" - {GitInfo}") - print(f" - Compiler: {compiler}") + print(f" - Compiler: {compiler_full}") print(f" - Active compile flags: {compile_flags}") print(f" - List of {len(packages)} installed packages:") all_pkgs = "" From cbbea4771893d21c8a3386b164eb1ade3b68a4ce Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Tue, 10 Sep 2024 16:22:35 -0500 Subject: [PATCH 166/314] fix the incorrect keys --- tools/regression-tests/run_tests.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index af9d8dd085..37c1cd78a1 100755 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -1358,7 +1358,7 @@ if __name__ == "__main__": # print out the binary info build_config = get_lammps_build_configuration(lmp_binary) packages = build_config['installed_packages'] - operating_system = build_config['installed_packages'] + operating_system = build_config['operating_system'] GitInfo = build_config['git_info'] compiler = build_config['compiler'] compiler_full = build_config['compiler_full'] @@ -1367,7 +1367,7 @@ if __name__ == "__main__": print("\nLAMMPS build info:") print(f" - {operating_system}") print(f" - {GitInfo}") - print(f" - Compiler: {compiler_full}") + print(f" - {compiler_full}") print(f" - Active compile flags: {compile_flags}") print(f" - List of {len(packages)} installed packages:") all_pkgs = "" From b39386afe517737daa1f7cfc96dc6f8f80930f7f Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Tue, 10 Sep 2024 17:00:57 -0500 Subject: [PATCH 167/314] count all the runs with error and failed num checks as failed --- tools/regression-tests/run_tests.py | 37 +++++++++++++++++------------ 1 file changed, 22 insertions(+), 15 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 37c1cd78a1..d086f28b2c 100755 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -322,7 +322,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file result = TestResult(name=input, output="", time="", status="passed") # run the LAMMPS binary with the input script - cmd_str, output, error, returncode = execute(lmp_binary, config, input_test) + cmd_str, output, error, returncode, logfilename = execute(lmp_binary, config, input_test) # restore the nprocs value in the configuration config['nprocs'] = saved_nprocs @@ -361,8 +361,6 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file continue # check if a log file log.{basename}.{nprocs} exists in the current folder - logfilename = f"log.{basename}.{nprocs}" - if os.path.isfile(logfilename) == False: msg = f" failed, no log.{basename}.{nprocs} generated with {input_test} with return code {returncode}.\n" print(msg) @@ -460,11 +458,11 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file test_id = test_id + 1 continue - # parse thermo output in log.lammps from the run - thermo = extract_data_to_yaml("log.lammps") + # parse thermo output in the log file from the run + thermo = extract_data_to_yaml(logfilename) num_runs = len(thermo) - # the run completed normally but log.lammps may not be friendly for parsing into YAML format + # the run completed normally but the log file may not be friendly for parsing into YAML format if num_runs == 0: logger.info(f" The run terminated with {input_test} gives the following output:") logger.info(f" {output}") @@ -477,7 +475,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file msg += ", memory leaks detected" num_memleak = num_memleak + 1 - result.status = msg + ", error parsing log.lammps into YAML" + result.status = msg + f", error parsing {logfilename} into YAML" results.append(result) progress.write(f"{input}: {{ folder: {input_folder}, status: \"{result.status}\", walltime: {walltime}, walltime_norm: {walltime_norm} }}\n") progress.close() @@ -503,6 +501,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file results.append(result) progress.write(f"{input}: {{ folder: {input_folder}, status: \"completed, numerical checks skipped, unsupported log file format\", walltime: {walltime}, walltime_norm: {walltime_norm} }}\n") progress.close() + num_completed = num_completed + 1 num_error = num_error + 1 test_id = test_id + 1 continue @@ -526,16 +525,17 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file progress.write(msg) progress.close() failure.write(msg) + num_completed = num_completed + 1 num_error = num_error + 1 test_id = test_id + 1 continue - logger.info(f" Comparing thermo output from log.lammps against the reference log file {thermo_ref_file}") + logger.info(f" Comparing thermo output from {logfilename} against the reference log file {thermo_ref_file}") # check if the number of runs matches with that in the reference log file # maybe due to some changes to the input where the ref log file is not updated yet if num_runs != num_runs_ref: - logger.info(f" ERROR: Number of runs in log.lammps ({num_runs}) is different from that in the reference log ({num_runs_ref})." + logger.info(f" ERROR: Number of runs in {logfilename} ({num_runs}) is different from that in the reference log ({num_runs_ref})." " Check README in the folder, possibly due to using mpirun with partitions or parsing the wrong reference log file.") result.status = "failed, incomplete runs" results.append(result) @@ -551,7 +551,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file num_fields = len(thermo[0]['keywords']) num_fields_ref = len(thermo_ref[0]['keywords']) if num_fields != num_fields_ref: - logger.info(f" failed, number of thermo colums in log.lammps ({num_fields}) is different from that in the reference log ({num_fields_ref}) in the first run.") + logger.info(f" failed, number of thermo colums in {logfilename} ({num_fields}) is different from that in the reference log ({num_fields_ref}) in the first run.") logger.info(f" Check both log files for more details.") result.status = "failed, mismatched columns in the log files" results.append(result) @@ -586,7 +586,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file num_fields = len(thermo[irun]['keywords']) num_fields_ref = len(thermo_ref[irun]['keywords']) if num_fields != num_fields_ref: - logger.info(f" failed: Number of thermo columns in log.lammps ({num_fields})") + logger.info(f" failed: Number of thermo columns in {logfilename} ({num_fields})") logger.info(f" is different from that in the reference log ({num_fields_ref}) in run {irun}.") mismatched_columns = True continue @@ -676,6 +676,8 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file logger.info(msg) #result.status = f"all {num_checks} checks passed." num_passed = num_passed + 1 + else: + num_error = num_error + 1 result.status = f"abs_diff_failed: {num_abs_failed}, rel_diff_failed: {num_rel_failed}" results.append(result) @@ -855,8 +857,13 @@ def get_lammps_build_configuration(lmp_binary): ''' launch LAMMPS using the configuration defined in the dictionary config with an input file - TODO: - - generate new reference values if needed + return + - cmd_str: the complete command used to launch LAMMPS with the input + - stdout: stdout of the process + - stderr: stderr of the process + - errorcode: error code returned by the process + - logfilename: the log file name for the given input + to avoid duplicate writes to log.lammps if multiple workers execute in the same folder ''' def execute(lmp_binary, config, input_file_name, generate_ref=False): cmd_str = "" @@ -879,7 +886,7 @@ def execute(lmp_binary, config, input_file_name, generate_ref=False): try: p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True, timeout=timeout) - return cmd_str, p.stdout, p.stderr, p.returncode + return cmd_str, p.stdout, p.stderr, p.returncode, logfilename except subprocess.TimeoutExpired: msg = f" Timeout for: {cmd_str} ({timeout}s expired)" @@ -887,7 +894,7 @@ def execute(lmp_binary, config, input_file_name, generate_ref=False): print(msg) error_str = f"timeout ({timeout}s expired)" - return cmd_str, "", error_str, -1 + return cmd_str, "", error_str, -1, logfilename ''' get the reference walltime by running the lmp_binary with config with an input script in the bench/ folder From 12abaf83cca8f6e57144b2624d25339865179282 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 10 Sep 2024 16:25:06 -0600 Subject: [PATCH 168/314] Changes from @sjplimp --- src/KSPACE/pppm.cpp | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/src/KSPACE/pppm.cpp b/src/KSPACE/pppm.cpp index 06cbf119e3..9665d2392d 100644 --- a/src/KSPACE/pppm.cpp +++ b/src/KSPACE/pppm.cpp @@ -1384,11 +1384,19 @@ void PPPM::set_grid_local() // npey_fft,npez_fft = # of procs in y,z dims // if nprocs is small enough, proc can own 1 or more entire xy planes, // else proc owns 2d sub-blocks of yz plane + // NOTE: commented out lines support this + // need to ensure fft3d.cpp and remap.cpp support 2D planes // me_y,me_z = which proc (0-npe_fft-1) I am in y,z dimensions // nlo_fft,nhi_fft = lower/upper limit of the section // of the global FFT mesh that I own in x-pencil decomposition int npey_fft,npez_fft; + + //if (nz_pppm >= nprocs) { + // npey_fft = 1; + // npez_fft = nprocs; + //} else procs2grid2d(nprocs,ny_pppm,nz_pppm,&npey_fft,&npez_fft); + procs2grid2d(nprocs,ny_pppm,nz_pppm,&npey_fft,&npez_fft); int me_y = me % npey_fft; From 4a11b966352f35f151fc6e376ac991a64c61cf54 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 10 Sep 2024 23:31:37 -0400 Subject: [PATCH 169/314] update with upstream --- lib/gpu/lal_neighbor.cpp | 21 +++++++++++++++++++-- 1 file changed, 19 insertions(+), 2 deletions(-) diff --git a/lib/gpu/lal_neighbor.cpp b/lib/gpu/lal_neighbor.cpp index 10816e2fa6..288415e0e7 100644 --- a/lib/gpu/lal_neighbor.cpp +++ b/lib/gpu/lal_neighbor.cpp @@ -586,8 +586,25 @@ void Neighbor::build_nbor_list(double **x, const int inum, const int host_inum, const int b2y=_block_cell_2d; const int g2x=static_cast(ceil(static_cast(_maxspecial)/b2x)); const int g2y=static_cast(ceil(static_cast(nt)/b2y)); - _shared->k_transpose.set_size(g2x,g2y,b2x,b2y); - _shared->k_transpose.run(&dev_special,&dev_special_t,&_maxspecial,&nt); + // the maximum number of blocks on the device is typically 65535 + // in principle we can use a lower number to have more resource per block 32768 + const int max_num_blocks = 65535; + int shift = 0; + if (g2y < max_num_blocks) { + _shared->k_transpose.set_size(g2x,g2y,b2x,b2y); + _shared->k_transpose.run(&dev_special,&dev_special_t,&_maxspecial,&nt,&shift); + } else { + // using a fixed number of blocks + int g2y_m = max_num_blocks; + _shared->k_transpose.set_size(g2x,g2y_m,b2x,b2y); + // number of chunks needed for the whole transpose + const int num_chunks = ceil(static_cast(g2y) / g2y_m); + for (int i = 0; i < num_chunks; i++) { + _shared->k_transpose.run(&dev_special,&dev_special_t,&_maxspecial,&nt,&shift); + shift += g2y_m*b2y; + } + } + time_transpose.stop(); } From 6b2a47d9c6215a246d7ef5426f7ecc0e5efdf8ac Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 11 Sep 2024 06:34:15 -0400 Subject: [PATCH 170/314] fix typo --- doc/src/group2ndx.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/group2ndx.rst b/doc/src/group2ndx.rst index 19c472e109..e1c4fd23f5 100644 --- a/doc/src/group2ndx.rst +++ b/doc/src/group2ndx.rst @@ -51,7 +51,7 @@ index file. When specifying group IDs, only those groups will be written to the index file. In order to follow the Gromacs conventions, the group *all* will be renamed to *System* in the index file. -The *ndx2group* command will create of update group definitions from +The *ndx2group* command will create or update group definitions from those stored in an index file. Without specifying any group IDs, all groups except *System* will be read from the index file and the corresponding groups recreated. If a group of the same name already From 9f2bc30ba6a4d4a30c5c3955e4ed59037b666a68 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 11 Sep 2024 06:46:51 -0400 Subject: [PATCH 171/314] rename source files to be consistent with naming conventions --- src/.gitignore | 8 ++++---- src/EXTRA-COMMAND/{group_ndx.cpp => group2ndx.cpp} | 6 ++---- src/EXTRA-COMMAND/{group_ndx.h => group2ndx.h} | 10 ++++------ src/EXTRA-COMMAND/{ndx_group.cpp => ndx2group.cpp} | 9 +++------ src/EXTRA-COMMAND/{ndx_group.h => ndx2group.h} | 10 ++++------ src/Purge.list | 5 +++++ 6 files changed, 22 insertions(+), 26 deletions(-) rename src/EXTRA-COMMAND/{group_ndx.cpp => group2ndx.cpp} (97%) rename src/EXTRA-COMMAND/{group_ndx.h => group2ndx.h} (83%) rename src/EXTRA-COMMAND/{ndx_group.cpp => ndx2group.cpp} (97%) rename src/EXTRA-COMMAND/{ndx_group.h => ndx2group.h} (84%) diff --git a/src/.gitignore b/src/.gitignore index c26eaaba30..5f47a58b73 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -1078,12 +1078,12 @@ /geturl.cpp /geturl.h /gpu_extra.h -/group_ndx.cpp -/group_ndx.h +/group2ndx.cpp +/group2ndx.h /gz_file_writer.cpp /gz_file_writer.h -/ndx_group.cpp -/ndx_group.h +/ndx2group.cpp +/ndx2group.h /hyper.cpp /hyper.h /improper_class2.cpp diff --git a/src/EXTRA-COMMAND/group_ndx.cpp b/src/EXTRA-COMMAND/group2ndx.cpp similarity index 97% rename from src/EXTRA-COMMAND/group_ndx.cpp rename to src/EXTRA-COMMAND/group2ndx.cpp index 1dc0d3af97..56bf848923 100644 --- a/src/EXTRA-COMMAND/group_ndx.cpp +++ b/src/EXTRA-COMMAND/group2ndx.cpp @@ -1,6 +1,4 @@ -// -*- c++ -*- - -/* ---------------------------------------------------------------------- +/* -*- c++ -*-------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories LAMMPS development team: developers@lammps.org @@ -16,7 +14,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ -#include "group_ndx.h" +#include "group2ndx.h" #include "atom.h" #include "comm.h" diff --git a/src/EXTRA-COMMAND/group_ndx.h b/src/EXTRA-COMMAND/group2ndx.h similarity index 83% rename from src/EXTRA-COMMAND/group_ndx.h rename to src/EXTRA-COMMAND/group2ndx.h index 685ad82d91..e4926e2d92 100644 --- a/src/EXTRA-COMMAND/group_ndx.h +++ b/src/EXTRA-COMMAND/group2ndx.h @@ -1,6 +1,4 @@ -// -*- c++ -*- - -/* ---------------------------------------------------------- +/* -*- c++ -*----------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories LAMMPS development team: developers@lammps.org @@ -19,8 +17,8 @@ CommandStyle(group2ndx,Group2Ndx); // clang-format on #else -#ifndef LMP_GROUP_NDX_H -#define LMP_GROUP_NDX_H +#ifndef LMP_GROUP2NDX_H +#define LMP_GROUP2NDX_H #include "command.h" @@ -28,7 +26,7 @@ namespace LAMMPS_NS { class Group2Ndx : public Command { public: - Group2Ndx(class LAMMPS *lmp) : Command(lmp){}; + Group2Ndx(class LAMMPS *lmp) : Command(lmp) {}; void command(int, char **) override; private: diff --git a/src/EXTRA-COMMAND/ndx_group.cpp b/src/EXTRA-COMMAND/ndx2group.cpp similarity index 97% rename from src/EXTRA-COMMAND/ndx_group.cpp rename to src/EXTRA-COMMAND/ndx2group.cpp index d006473bb8..ffe159b3b8 100644 --- a/src/EXTRA-COMMAND/ndx_group.cpp +++ b/src/EXTRA-COMMAND/ndx2group.cpp @@ -1,6 +1,4 @@ -// -*- c++ -*- - -/* ---------------------------------------------------------------------- +/* -*- c++ -*--------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories LAMMPS development team: developers@lammps.org @@ -16,7 +14,7 @@ Contributing author: Axel Kohlmeyer (Temple U) ------------------------------------------------------------------------- */ -#include "ndx_group.h" +#include "ndx2group.h" #include "atom.h" #include "comm.h" @@ -33,8 +31,7 @@ static std::string find_section(FILE *fp, const std::string &name) { char linebuf[BUFLEN]; - if (!fgets(linebuf, BUFLEN, fp)) - throw TokenizerException("Read error", utils::getsyserror()); + if (!fgets(linebuf, BUFLEN, fp)) throw TokenizerException("Read error", utils::getsyserror()); while (!feof(fp)) { if (utils::strmatch(linebuf, "^\\s*\\[.*\\]\\s*$")) { auto words = Tokenizer(linebuf).as_vector(); diff --git a/src/EXTRA-COMMAND/ndx_group.h b/src/EXTRA-COMMAND/ndx2group.h similarity index 84% rename from src/EXTRA-COMMAND/ndx_group.h rename to src/EXTRA-COMMAND/ndx2group.h index 0b35fb62a0..9a2f3c04b5 100644 --- a/src/EXTRA-COMMAND/ndx_group.h +++ b/src/EXTRA-COMMAND/ndx2group.h @@ -1,6 +1,4 @@ -// -*- c++ -*- - -/* ---------------------------------------------------------- +/* -*- c++ -*------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories LAMMPS development team: developers@lammps.org @@ -19,8 +17,8 @@ CommandStyle(ndx2group,Ndx2Group); // clang-format on #else -#ifndef LMP_NDX_GROUP_H -#define LMP_NDX_GROUP_H +#ifndef LMP_NDX2GROUP_H +#define LMP_NDX2GROUP_H #include "command.h" #include @@ -29,7 +27,7 @@ namespace LAMMPS_NS { class Ndx2Group : public Command { public: - Ndx2Group(class LAMMPS *lmp) : Command(lmp){}; + Ndx2Group(class LAMMPS *lmp) : Command(lmp) {}; void command(int, char **) override; private: diff --git a/src/Purge.list b/src/Purge.list index 14708a111e..7098d39e3a 100644 --- a/src/Purge.list +++ b/src/Purge.list @@ -53,6 +53,11 @@ lmpinstalledpkgs.h lmpgitversion.h mliap_model_python_couple.cpp mliap_model_python_couple.h +# renamed in September 2024 +group_ndx.cpp +group_ndx.h +ndx_group.cpp +ndx_group.h # removed in August 2023 dump_atom_mpiio.cpp dump_atom_mpiio.h From c3a62833c75680e38e36fe5b84eb6dacc0a303a1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 11 Sep 2024 06:54:06 -0400 Subject: [PATCH 172/314] update --- src/.gitignore | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/.gitignore b/src/.gitignore index 5f47a58b73..e557a8cbb2 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -192,6 +192,8 @@ /colvarproxy_lammps_version.h /fix_colvars.cpp /fix_colvars.h +/inthash.cpp +/inthash.h /fix_plumed.cpp /fix_plumed.h /dump_molfile.cpp From e8184e63a567d3ae9a87f6e5b4a6dd1846b794e1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 11 Sep 2024 09:15:05 -0400 Subject: [PATCH 173/314] create dummy output files to prevent test job failures --- tools/regression-tests/run_tests.py | 16 ++++++++++++++++ 1 file changed, 16 insertions(+) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index d086f28b2c..63fa8c59c1 100755 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -1236,6 +1236,22 @@ if __name__ == "__main__": os.remove(f"input-list-{idx}.txt") except: pass + filename = f"run-{idx}.log" + with open(filename, "w") as f: + f.write('\n') + f.close() + filename = f"progress-{idx}.yaml" + with open(filename, "w") as f: + f.write('\n') + f.close() + filename = f"output-{idx}.xml" + with open(filename, "w") as f: + f.write('\n') + f.close() + filename = f"failure-{idx}.yaml" + with open(filename, "w") as f: + f.write('\n') + f.close() quit() # if the example folders are not specified from the command-line argument --example-folders From a44955dd2ebcc330fc3415e921e5ed02764cbade Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Wed, 11 Sep 2024 09:20:36 -0600 Subject: [PATCH 174/314] Update Kokkos library in LAMMPS to v4.4.0 --- lib/kokkos/CHANGELOG.md | 78 +- lib/kokkos/CITATION.cff | 65 + lib/kokkos/CMakeLists.txt | 4 +- lib/kokkos/Makefile.kokkos | 64 +- lib/kokkos/Makefile.targets | 2 +- lib/kokkos/README.md | 65 +- .../src/sorting/impl/Kokkos_SortByKeyImpl.hpp | 55 +- .../src/std_algorithms/Kokkos_ForEach.hpp | 56 +- .../impl/Kokkos_AdjacentDifference.hpp | 10 + .../impl/Kokkos_Constraints.hpp | 61 +- .../src/std_algorithms/impl/Kokkos_CopyIf.hpp | 5 +- .../impl/Kokkos_ForEachForEachN.hpp | 20 +- .../impl/Kokkos_RandomAccessIterator.hpp | 31 + .../std_algorithms/impl/Kokkos_UniqueCopy.hpp | 5 +- .../unit_tests/TestRandomAccessIterator.cpp | 38 + .../algorithms/unit_tests/TestSortByKey.hpp | 14 +- .../TestStdAlgorithmsConstraints.cpp | 109 + .../TestStdAlgorithmsTeamExclusiveScan.cpp | 6 +- .../TestStdAlgorithmsTeamIsSorted.cpp | 4 +- .../TestStdAlgorithmsTeamIsSortedUntil.cpp | 4 +- .../TestStdAlgorithmsTeamMaxElement.cpp | 4 +- .../TestStdAlgorithmsTeamMinElement.cpp | 4 +- .../TestStdAlgorithmsTeamMinMaxElement.cpp | 4 +- .../TestStdAlgorithmsTeamReduce.cpp | 2 +- ...tdAlgorithmsTeamTransformExclusiveScan.cpp | 2 +- ...tdAlgorithmsTeamTransformInclusiveScan.cpp | 2 +- .../TestStdAlgorithmsTeamTransformReduce.cpp | 2 +- lib/kokkos/appveyor.yml | 2 +- lib/kokkos/benchmarks/CMakeLists.txt | 2 +- .../view_copy_constructor/CMakeLists.txt | 4 + .../benchmarks/view_copy_constructor/Makefile | 46 + .../view_copy_constructor.cpp | 310 +++ lib/kokkos/bin/nvcc_wrapper | 2 +- lib/kokkos/cmake/Dependencies.cmake | 1 - lib/kokkos/cmake/KokkosConfigCommon.cmake.in | 7 +- lib/kokkos/cmake/KokkosCore_config.h.in | 4 +- lib/kokkos/cmake/Modules/FindTPLCUDA.cmake | 57 +- lib/kokkos/cmake/deps/CUDA.cmake | 1 - lib/kokkos/cmake/deps/CUSPARSE.cmake | 26 - lib/kokkos/cmake/fake_tribits.cmake | 8 - lib/kokkos/cmake/kokkos_arch.cmake | 86 +- lib/kokkos/cmake/kokkos_compiler_id.cmake | 83 +- lib/kokkos/cmake/kokkos_enable_options.cmake | 6 +- lib/kokkos/cmake/kokkos_functions.cmake | 7 +- lib/kokkos/cmake/kokkos_test_cxx_std.cmake | 8 +- lib/kokkos/cmake/kokkos_tpls.cmake | 10 +- lib/kokkos/cmake/kokkos_tribits.cmake | 47 +- lib/kokkos/cmake/tpls/FindTPLCUSPARSE.cmake | 26 - lib/kokkos/containers/src/Kokkos_DualView.hpp | 58 +- .../containers/src/Kokkos_DynRankView.hpp | 404 ++-- .../containers/src/Kokkos_DynamicView.hpp | 339 ++-- .../containers/src/Kokkos_OffsetView.hpp | 265 ++- .../containers/src/Kokkos_UnorderedMap.hpp | 110 +- .../containers/unit_tests/TestDualView.hpp | 140 +- .../unit_tests/TestUnorderedMap.hpp | 7 +- .../containers/unit_tests/TestVector.hpp | 4 +- lib/kokkos/core/perf_test/test_atomic.cpp | 3 +- .../perf_test/test_atomic_minmax_simple.cpp | 8 +- lib/kokkos/core/src/Cuda/Kokkos_Cuda.hpp | 15 +- lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp | 67 +- .../core/src/Cuda/Kokkos_Cuda_Error.hpp | 47 - .../core/src/Cuda/Kokkos_Cuda_Graph_Impl.hpp | 9 +- .../core/src/Cuda/Kokkos_Cuda_Instance.cpp | 8 + .../core/src/Cuda/Kokkos_Cuda_Instance.hpp | 30 +- .../src/Cuda/Kokkos_Cuda_Parallel_Team.hpp | 38 +- .../core/src/Cuda/Kokkos_Cuda_abort.hpp | 25 +- lib/kokkos/core/src/HIP/Kokkos_HIP.hpp | 15 +- lib/kokkos/core/src/HIP/Kokkos_HIP_Error.hpp | 37 - .../core/src/HIP/Kokkos_HIP_Graph_Impl.hpp | 4 +- .../core/src/HIP/Kokkos_HIP_Instance.cpp | 16 + .../core/src/HIP/Kokkos_HIP_Instance.hpp | 29 +- .../HIP/Kokkos_HIP_ParallelReduce_MDRange.hpp | 1 + .../HIP/Kokkos_HIP_ParallelReduce_Team.hpp | 3 +- lib/kokkos/core/src/HIP/Kokkos_HIP_Space.cpp | 17 +- lib/kokkos/core/src/HPX/Kokkos_HPX.cpp | 4 +- lib/kokkos/core/src/HPX/Kokkos_HPX.hpp | 18 +- lib/kokkos/core/src/Kokkos_Array.hpp | 102 +- .../Kokkos_Atomics_Desul_Volatile_Wrapper.hpp | 1 - .../core/src/Kokkos_Atomics_Desul_Wrapper.hpp | 2 - lib/kokkos/core/src/Kokkos_Complex.hpp | 76 + lib/kokkos/core/src/Kokkos_CopyViews.hpp | 531 ++--- lib/kokkos/core/src/Kokkos_ExecPolicy.hpp | 81 +- lib/kokkos/core/src/Kokkos_Extents.hpp | 68 +- lib/kokkos/core/src/Kokkos_Graph.hpp | 3 + lib/kokkos/core/src/Kokkos_HostSpace.hpp | 2 - lib/kokkos/core/src/Kokkos_Layout.hpp | 120 +- lib/kokkos/core/src/Kokkos_Macros.hpp | 53 + .../core/src/Kokkos_MathematicalFunctions.hpp | 8 + lib/kokkos/core/src/Kokkos_Pair.hpp | 22 +- lib/kokkos/core/src/Kokkos_Parallel.hpp | 33 +- .../core/src/Kokkos_Parallel_Reduce.hpp | 75 +- lib/kokkos/core/src/Kokkos_View.hpp | 262 +-- .../core/src/OpenACC/Kokkos_OpenACCSpace.cpp | 11 +- .../Kokkos_OpenACC_ParallelFor_Team.hpp | 8 +- lib/kokkos/core/src/OpenMP/Kokkos_OpenMP.cpp | 21 +- lib/kokkos/core/src/OpenMP/Kokkos_OpenMP.hpp | 18 +- .../src/OpenMP/Kokkos_OpenMP_Instance.cpp | 38 +- .../src/OpenMP/Kokkos_OpenMP_Instance.hpp | 22 +- .../src/OpenMP/Kokkos_OpenMP_Parallel_For.hpp | 12 +- .../OpenMP/Kokkos_OpenMP_Parallel_Reduce.hpp | 20 +- .../OpenMP/Kokkos_OpenMP_Parallel_Scan.hpp | 10 +- .../core/src/OpenMP/Kokkos_OpenMP_Task.cpp | 13 +- .../core/src/OpenMP/Kokkos_OpenMP_Task.hpp | 11 +- .../src/OpenMPTarget/Kokkos_OpenMPTarget.hpp | 3 +- .../OpenMPTarget/Kokkos_OpenMPTargetSpace.cpp | 6 +- .../OpenMPTarget/Kokkos_OpenMPTarget_Exec.cpp | 40 - .../Kokkos_OpenMPTarget_Instance.cpp | 1 - .../Kokkos_OpenMPTarget_MDRangePolicy.hpp | 5 + .../Kokkos_OpenMPTarget_Parallel.hpp | 4 - ...okkos_OpenMPTarget_ParallelFor_MDRange.hpp | 383 ++++ ...s_OpenMPTarget_ParallelReduce_MDRange.hpp} | 753 ++++--- ...kkos_OpenMPTarget_ParallelReduce_Range.hpp | 9 +- ...okkos_OpenMPTarget_ParallelReduce_Team.hpp | 10 +- ...Kokkos_OpenMPTarget_ParallelScan_Range.hpp | 10 +- lib/kokkos/core/src/SYCL/Kokkos_SYCL.cpp | 25 + .../src/SYCL/Kokkos_SYCL_GraphNodeKernel.hpp | 157 ++ .../src/SYCL/Kokkos_SYCL_GraphNode_Impl.hpp | 56 + .../core/src/SYCL/Kokkos_SYCL_Graph_Impl.hpp | 174 ++ .../core/src/SYCL/Kokkos_SYCL_Instance.cpp | 34 +- .../core/src/SYCL/Kokkos_SYCL_Instance.hpp | 34 +- .../SYCL/Kokkos_SYCL_ParallelFor_MDRange.hpp | 28 +- .../SYCL/Kokkos_SYCL_ParallelFor_Range.hpp | 63 +- .../src/SYCL/Kokkos_SYCL_ParallelFor_Team.hpp | 75 +- .../Kokkos_SYCL_ParallelReduce_MDRange.hpp | 68 +- .../SYCL/Kokkos_SYCL_ParallelReduce_Range.hpp | 71 +- .../SYCL/Kokkos_SYCL_ParallelReduce_Team.hpp | 138 +- .../SYCL/Kokkos_SYCL_ParallelScan_Range.hpp | 221 ++- .../core/src/SYCL/Kokkos_SYCL_Space.cpp | 89 +- lib/kokkos/core/src/SYCL/Kokkos_SYCL_Team.hpp | 109 +- .../SYCL/Kokkos_SYCL_WorkgroupReduction.hpp | 103 +- lib/kokkos/core/src/Serial/Kokkos_Serial.cpp | 41 +- lib/kokkos/core/src/Serial/Kokkos_Serial.hpp | 29 +- .../Serial/Kokkos_Serial_Parallel_MDRange.hpp | 17 +- .../Serial/Kokkos_Serial_Parallel_Range.hpp | 28 +- .../Serial/Kokkos_Serial_Parallel_Team.hpp | 16 +- .../core/src/Threads/Kokkos_Threads_Team.hpp | 7 +- lib/kokkos/core/src/View/Kokkos_ViewAlloc.hpp | 318 +++ .../View/MDSpan/Kokkos_MDSpan_Accessor.hpp | 220 +++ .../src/View/MDSpan/Kokkos_MDSpan_Extents.hpp | 19 +- .../src/View/MDSpan/Kokkos_MDSpan_Layout.hpp | 156 ++ .../core/src/decl/Kokkos_Declare_SYCL.hpp | 3 + lib/kokkos/core/src/impl/Kokkos_Core.cpp | 37 +- .../src/impl/Kokkos_Default_Graph_Impl.hpp | 7 +- .../Kokkos_DesulAtomicsConfig.hpp} | 12 +- lib/kokkos/core/src/impl/Kokkos_Error.cpp | 121 +- lib/kokkos/core/src/impl/Kokkos_Error.hpp | 107 +- lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp | 23 +- .../core/src/impl/Kokkos_HostThreadTeam.hpp | 23 +- lib/kokkos/core/src/impl/Kokkos_Profiling.cpp | 78 - lib/kokkos/core/src/impl/Kokkos_Profiling.hpp | 59 +- .../src/impl/Kokkos_Profiling_C_Interface.h | 8 + .../core/src/impl/Kokkos_SharedAlloc.cpp | 35 - .../core/src/impl/Kokkos_SharedAlloc.hpp | 86 +- lib/kokkos/core/src/impl/Kokkos_ViewArray.hpp | 622 ------ .../core/src/impl/Kokkos_ViewLayoutTiled.hpp | 1425 ------------- .../core/src/impl/Kokkos_ViewMapping.hpp | 572 ++---- .../core/src/setup/Kokkos_Setup_Cuda.hpp | 2 + .../core/src/setup/Kokkos_Setup_HIP.hpp | 2 + .../core/src/setup/Kokkos_Setup_SYCL.hpp | 17 + lib/kokkos/core/unit_test/CMakeLists.txt | 125 +- lib/kokkos/core/unit_test/Makefile | 22 +- lib/kokkos/core/unit_test/TestAggregate.hpp | 108 - lib/kokkos/core/unit_test/TestArray.cpp | 193 +- lib/kokkos/core/unit_test/TestArrayOps.hpp | 29 + .../core/unit_test/TestAtomicOperations.hpp | 8 +- .../unit_test/TestBitManipulationBuiltins.hpp | 6 - lib/kokkos/core/unit_test/TestComplex.hpp | 166 +- .../unit_test/TestExecSpaceThreadSafety.hpp | 327 +++ .../core/unit_test/TestExecutionSpace.hpp | 56 + lib/kokkos/core/unit_test/TestGraph.hpp | 71 +- .../core/unit_test/TestLocalDeepCopy.hpp | 28 +- lib/kokkos/core/unit_test/TestMDSpan.hpp | 8 +- .../unit_test/TestMDSpanAtomicAccessor.hpp | 112 ++ .../core/unit_test/TestMDSpanConversion.hpp | 507 +++++ .../unit_test/TestMathematicalConstants.hpp | 3 +- .../unit_test/TestMathematicalFunctions.hpp | 80 +- lib/kokkos/core/unit_test/TestMultiGPU.hpp | 184 ++ .../core/unit_test/TestNestedReducerCTAD.cpp | 246 +++ .../core/unit_test/TestNumericTraits.hpp | 105 +- lib/kokkos/core/unit_test/TestOther.hpp | 5 - .../unit_test/TestRangePolicyConstructors.hpp | 40 + lib/kokkos/core/unit_test/TestRealloc.hpp | 13 + lib/kokkos/core/unit_test/TestResize.hpp | 13 + .../core/unit_test/TestSpaceAwareAccessor.hpp | 156 ++ .../TestSpaceAwareAccessorAccessViolation.hpp | 128 ++ .../unit_test/TestTeamMDRangePolicyCTAD.cpp | 199 ++ .../core/unit_test/TestTeamPolicyCTAD.cpp | 135 ++ lib/kokkos/core/unit_test/TestTeamVector.hpp | 7 +- .../core/unit_test/TestTeamVectorRange.hpp | 6 - lib/kokkos/core/unit_test/TestViewAPI.hpp | 98 +- lib/kokkos/core/unit_test/TestViewAPI_c.hpp | 1 + lib/kokkos/core/unit_test/TestViewAPI_d.hpp | 18 - .../core/unit_test/TestViewBadAlloc.hpp | 86 + lib/kokkos/core/unit_test/TestViewCopy_c.hpp | 434 ++++ .../core/unit_test/TestViewLayoutTiled.hpp | 1756 ----------------- lib/kokkos/core/unit_test/TestViewOfViews.hpp | 75 + lib/kokkos/core/unit_test/TestViewSubview.hpp | 5 +- .../core/unit_test/UnitTest_ScopeGuard.cpp | 155 ++ .../category_files/TestHPX_Category.hpp | 1 + .../category_files/TestOpenACC_Category.hpp | 1 + .../TestOpenMPTarget_Category.hpp | 1 + .../category_files/TestSYCL_Category.hpp | 1 + .../category_files/TestThreads_Category.hpp | 1 + .../core/unit_test/cuda/TestCuda_Graph.cpp | 18 - .../cuda/TestCuda_InterOp_StreamsMultiGPU.cpp | 162 +- .../headers_self_contained/CMakeLists.txt | 3 +- .../hip/TestHIP_Memory_Requirements.cpp | 3 - .../incremental/Test01_execspace.hpp | 2 + .../unit_test/openmp/TestOpenMP_Graph.cpp | 18 - .../unit_test/serial/TestSerial_Graph.cpp | 18 - .../sycl/TestSYCL_InterOp_StreamsMultiGPU.cpp | 64 + .../view/TestExtentsDatatypeConversion.cpp | 11 +- lib/kokkos/example/README | 4 +- .../build_cmake_installed/CMakeLists.txt | 1 + .../tutorial/01_hello_world/hello_world.cpp | 19 +- .../hello_world_lambda.cpp | 14 +- .../simple_reduce_lambda.cpp | 5 +- lib/kokkos/generate_makefile.bash | 1 - lib/kokkos/master_history.txt | 1 + lib/kokkos/simd/src/Kokkos_SIMD.hpp | 9 +- lib/kokkos/simd/src/Kokkos_SIMD_AVX2.hpp | 869 +++++++- lib/kokkos/simd/src/Kokkos_SIMD_AVX512.hpp | 1112 ++++++++++- lib/kokkos/simd/src/Kokkos_SIMD_NEON.hpp | 833 +++++++- lib/kokkos/simd/unit_tests/CMakeLists.txt | 12 +- .../unit_tests/include/SIMDTesting_Ops.hpp | 2 + .../include/SIMDTesting_Utilities.hpp | 12 +- .../unit_tests/include/TestSIMD_Condition.hpp | 54 +- .../include/TestSIMD_Conversions.hpp | 142 +- .../include/TestSIMD_GeneratorCtors.hpp | 114 +- .../unit_tests/include/TestSIMD_MaskOps.hpp | 66 +- .../unit_tests/include/TestSIMD_MathOps.hpp | 83 +- .../include/TestSIMD_Reductions.hpp | 36 +- .../unit_tests/include/TestSIMD_ShiftOps.hpp | 82 +- .../include/TestSIMD_WhereExpressions.hpp | 140 +- .../desul/include/desul/atomics/Adapt_HIP.hpp | 77 + .../include/desul/atomics/Atomic_Ref.hpp | 566 +----- .../desul/atomics/Compare_Exchange_HIP.hpp | 145 +- .../include/desul/atomics/Fetch_Op_CUDA.hpp | 54 +- .../desul/atomics/Fetch_Op_Generic.hpp | 88 +- .../include/desul/atomics/Fetch_Op_HIP.hpp | 173 +- .../atomics/Operator_Function_Objects.hpp | 34 +- .../experimental/__p0009_bits/config.hpp | 2 +- .../experimental/__p0009_bits/extents.hpp | 95 +- .../experimental/__p0009_bits/layout_left.hpp | 26 +- .../__p0009_bits/layout_right.hpp | 25 +- .../__p0009_bits/layout_stride.hpp | 185 +- .../experimental/__p0009_bits/macros.hpp | 70 +- .../experimental/__p0009_bits/mdspan.hpp | 4 +- .../experimental/__p0009_bits/utility.hpp | 72 + .../experimental/__p2389_bits/dims.hpp} | 14 +- .../__p2630_bits/submdspan_mapping.hpp | 682 +++++-- .../__p2642_bits/layout_padded.hpp | 540 ++--- .../__p2642_bits/layout_padded_fwd.hpp | 64 +- .../tpls/mdspan/include/mdspan/mdspan.hpp | 1 + 254 files changed, 14227 insertions(+), 9881 deletions(-) create mode 100644 lib/kokkos/CITATION.cff create mode 100644 lib/kokkos/benchmarks/view_copy_constructor/CMakeLists.txt create mode 100644 lib/kokkos/benchmarks/view_copy_constructor/Makefile create mode 100644 lib/kokkos/benchmarks/view_copy_constructor/view_copy_constructor.cpp delete mode 100644 lib/kokkos/cmake/deps/CUSPARSE.cmake delete mode 100644 lib/kokkos/cmake/tpls/FindTPLCUSPARSE.cmake create mode 100644 lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_ParallelFor_MDRange.hpp rename lib/kokkos/core/src/OpenMPTarget/{Kokkos_OpenMPTarget_Parallel_MDRange.hpp => Kokkos_OpenMPTarget_ParallelReduce_MDRange.hpp} (61%) create mode 100644 lib/kokkos/core/src/SYCL/Kokkos_SYCL_GraphNodeKernel.hpp create mode 100644 lib/kokkos/core/src/SYCL/Kokkos_SYCL_GraphNode_Impl.hpp create mode 100644 lib/kokkos/core/src/SYCL/Kokkos_SYCL_Graph_Impl.hpp create mode 100644 lib/kokkos/core/src/View/Kokkos_ViewAlloc.hpp create mode 100644 lib/kokkos/core/src/View/MDSpan/Kokkos_MDSpan_Accessor.hpp create mode 100644 lib/kokkos/core/src/View/MDSpan/Kokkos_MDSpan_Layout.hpp rename lib/kokkos/core/src/{Kokkos_Atomics_Desul_Config.hpp => impl/Kokkos_DesulAtomicsConfig.hpp} (72%) delete mode 100644 lib/kokkos/core/src/impl/Kokkos_ViewArray.hpp delete mode 100644 lib/kokkos/core/src/impl/Kokkos_ViewLayoutTiled.hpp delete mode 100644 lib/kokkos/core/unit_test/TestAggregate.hpp create mode 100644 lib/kokkos/core/unit_test/TestExecSpaceThreadSafety.hpp create mode 100644 lib/kokkos/core/unit_test/TestMDSpanAtomicAccessor.hpp create mode 100644 lib/kokkos/core/unit_test/TestMDSpanConversion.hpp create mode 100644 lib/kokkos/core/unit_test/TestMultiGPU.hpp create mode 100644 lib/kokkos/core/unit_test/TestNestedReducerCTAD.cpp create mode 100644 lib/kokkos/core/unit_test/TestSpaceAwareAccessor.hpp create mode 100644 lib/kokkos/core/unit_test/TestSpaceAwareAccessorAccessViolation.hpp create mode 100644 lib/kokkos/core/unit_test/TestTeamMDRangePolicyCTAD.cpp create mode 100644 lib/kokkos/core/unit_test/TestTeamPolicyCTAD.cpp create mode 100644 lib/kokkos/core/unit_test/TestViewBadAlloc.hpp create mode 100644 lib/kokkos/core/unit_test/TestViewCopy_c.hpp delete mode 100644 lib/kokkos/core/unit_test/TestViewLayoutTiled.hpp create mode 100644 lib/kokkos/core/unit_test/TestViewOfViews.hpp create mode 100644 lib/kokkos/core/unit_test/UnitTest_ScopeGuard.cpp delete mode 100644 lib/kokkos/core/unit_test/cuda/TestCuda_Graph.cpp delete mode 100644 lib/kokkos/core/unit_test/openmp/TestOpenMP_Graph.cpp delete mode 100644 lib/kokkos/core/unit_test/serial/TestSerial_Graph.cpp create mode 100644 lib/kokkos/core/unit_test/sycl/TestSYCL_InterOp_StreamsMultiGPU.cpp create mode 100644 lib/kokkos/tpls/desul/include/desul/atomics/Adapt_HIP.hpp create mode 100644 lib/kokkos/tpls/mdspan/include/experimental/__p0009_bits/utility.hpp rename lib/kokkos/{core/unit_test/hip/TestHIP_Graph.cpp => tpls/mdspan/include/experimental/__p2389_bits/dims.hpp} (59%) diff --git a/lib/kokkos/CHANGELOG.md b/lib/kokkos/CHANGELOG.md index 4fbc900297..78225f9e6c 100644 --- a/lib/kokkos/CHANGELOG.md +++ b/lib/kokkos/CHANGELOG.md @@ -1,12 +1,88 @@ # CHANGELOG +## [4.4.00](https://github.com/kokkos/kokkos/tree/4.4.00) +[Full Changelog](https://github.com/kokkos/kokkos/compare/4.3.01...4.4.00) + +### Features: +* Add `Kokkos::View` conversions from and to [`std::mdspan`](https://en.cppreference.com/w/cpp/container/mdspan) [\#6830](https://github.com/kokkos/kokkos/pull/6830) [\#7069](https://github.com/kokkos/kokkos/pull/7069) + +### Backend and Architecture Enhancements: + +#### CUDA: +* `nvcc_wrapper`: Adding ability to process `--disable-warnings` flag [\#6936](https://github.com/kokkos/kokkos/issues/6936) +* Use recommended/max team size functions in Cuda ParallelFor and Reduce constructors [\#6891](https://github.com/kokkos/kokkos/issues/6891) +* Improve compile-times when building with `Kokkos_ENABLE_DEBUG_BOUNDS_CHECK` in Cuda [\#7013](https://github.com/kokkos/kokkos/pull/7013) + +#### HIP: +* Use HIP builtin atomics [\#6882](https://github.com/kokkos/kokkos/pull/6882) [\#7000](https://github.com/kokkos/kokkos/pull/7000) +* Enable user-specified compiler and linker flags for AMD GPUs [\#7127](https://github.com/kokkos/kokkos/pull/7127) + +#### SYCL: +* Add support for Graphs [\#6912](https://github.com/kokkos/kokkos/pull/6912) +* Fix multi-GPU support [\#6887](https://github.com/kokkos/kokkos/pull/6887) +* Improve performance of reduction and scan operations [\#6562](https://github.com/kokkos/kokkos/pull/6562), [\#6750](https://github.com/kokkos/kokkos/pull/6750) +* Fix lock for guarding scratch space in `TeamPolicy` `parallel_reduce` [\#6988](https://github.com/kokkos/kokkos/pull/6988) +* Include submission command queue property information into `SYCL::print_configuration()` [\#7004](https://github.com/kokkos/kokkos/pull/7004) + +#### OpenACC: +* Make `TeamPolicy` `parallel_for` execute on the correct async queue [\#7012](https://github.com/kokkos/kokkos/pull/7012) + +#### OpenMPTarget: +* Honor user requested loop ordering in `MDRange` policy [\#6925](https://github.com/kokkos/kokkos/pull/6925) +* Prevent data races by guarding the scratch space used in `parallel_scan` [\#6998](https://github.com/kokkos/kokkos/pull/6998) + +#### HPX: +* Workaround issue with template argument deduction to support compilation with NVCC [\#7015](https://github.com/kokkos/kokkos/pull/7015) + +### General Enhancements +* Improve performance of view copies in host parallel regions [\#6730](https://github.com/kokkos/kokkos/pull/6730) +* Harmonize convertibility rules of `Kokkos::RandomAccessIterator` with `View`s [\#6929](https://github.com/kokkos/kokkos/pull/6929) +* Add a check precondition non-overlapping ranges for the `adjacent_difference` algorithm in debug mode [\#6922](https://github.com/kokkos/kokkos/pull/6922) +* Add deduction guides for `TeamPolicy` [\#7030](https://github.com/kokkos/kokkos/pull/7030) +* SIMD: Allow flexible vector width for 32 bit types [\#6802](https://github.com/kokkos/kokkos/pull/6802) +* Updates for `Kokkos::Array`: add `kokkos_swap(Array)` specialization [\#6943](https://github.com/kokkos/kokkos/pull/6943), add `Kokkos::to_array` [\#6375](https://github.com/kokkos/kokkos/pull/6375), make `Kokkos::Array` equality-comparable [\#7148](https://github.com/kokkos/kokkos/pull/7148) +* Structured binding support for `Kokkos::complex` [\#7040](https://github.com/kokkos/kokkos/pull/7040) + +### Build System Changes +* Do not require OpenMP support for languages other than CXX [\#6965](https://github.com/kokkos/kokkos/pull/6965) +* Update Intel GPU architectures in Makefile [\#6895](https://github.com/kokkos/kokkos/pull/6895) +* Fix use of OpenMP with Cuda or HIP as compile language [\#6972](https://github.com/kokkos/kokkos/pull/6972) +* Define and enforce new minimum compiler versions for C++20 support [\#7128](https://github.com/kokkos/kokkos/pull/7128), [\#7123](https://github.com/kokkos/kokkos/pull/7123) +* Add nvidia Grace CPU architecture: `Kokkos_ARCH_ARMV9_GRACE` [\#7158](https://github.com/kokkos/kokkos/pull/7158) +* Fix Makefile.kokkos for Threads [\#6896](https://github.com/kokkos/kokkos/pull/6896) +* Remove support for NVHPC as CUDA device compiler [\#6987](https://github.com/kokkos/kokkos/pull/6987) +* Fix using CUDAToolkit for CMake 3.28.4 and higher [\#7062](https://github.com/kokkos/kokkos/pull/7062) + +### Incompatibilities (i.e. breaking changes) +* Drop `Kokkos::Array` special treatment in `View`s [\#6906](https://github.com/kokkos/kokkos/pull/6906) +* Drop `Experimental::RawMemoryAllocationFailure` [\#7145](https://github.com/kokkos/kokkos/pull/7145) + +### Deprecations +* Remove `Experimental::LayoutTiled` class template and deprecate `is_layouttiled` trait [\#6907](https://github.com/kokkos/kokkos/pull/6907) +* Deprecate `Kokkos::layout_iterate_type_selector` [\#7076](https://github.com/kokkos/kokkos/pull/7076) +* Deprecate specialization of `Kokkos::pair` for a single element [\#6947](https://github.com/kokkos/kokkos/pull/6947) +* Deprecate `deep_copy` of `UnorderedMap` of different size [\#6812](https://github.com/kokkos/kokkos/pull/6812) +* Deprecate trailing `Proxy` template argument of `Kokkos::Array` [\#6934](https://github.com/kokkos/kokkos/pull/6934) +* Deprecate implicit conversions of integers to `ChunkSize` [\#7151](https://github.com/kokkos/kokkos/pull/7151) +* Deprecate implicit conversions to execution spaces [\#7156](https://github.com/kokkos/kokkos/pull/7156) + +### Bug Fixes +* Do not return a copy of the input functor in `Experimental::for_each` [\#6910](https://github.com/kokkos/kokkos/pull/6910) +* Fix `realloc` on views of non-default constructible element types [\#6993](https://github.com/kokkos/kokkos/pull/6993) +* Fix undefined behavior in `View` initialization or fill with zeros [\#7014](https://github.com/kokkos/kokkos/pull/7014) +* Fix `sort_by_key` on host execution spaces when building with NVCC [\#7059](https://github.com/kokkos/kokkos/pull/7059) +* Fix using shared libraries and -fvisibility=hidden [\#7065](https://github.com/kokkos/kokkos/pull/7065) +* Fix view reference counting when functor copy constructor throws in parallel dispatch [\#6289](https://github.com/kokkos/kokkos/pull/6289) +* Fix `initialize(InitializationSetting)` for handling `print_configuration` setting [\#7098](https://github.com/kokkos/kokkos/pull/7098) +* Thread safety fixes for the Serial and OpenMP backend [\#7080](https://github.com/kokkos/kokkos/pull/7080), [\#6151](https://github.com/kokkos/kokkos/pull/6151) + ## [4.3.01](https://github.com/kokkos/kokkos/tree/4.3.01) [Full Changelog](https://github.com/kokkos/kokkos/compare/4.3.00...4.3.01) ### Backend and Architecture Enhancements: #### HIP: -* MI300 support unified memory support [\#6877](https://github.com/kokkos/kokkos/pull/6877) +* MI300 support unified memory [\#6877](https://github.com/kokkos/kokkos/pull/6877) ### Bug Fixes * Serial: Use the provided execution space instance in TeamPolicy [\#6951](https://github.com/kokkos/kokkos/pull/6951) diff --git a/lib/kokkos/CITATION.cff b/lib/kokkos/CITATION.cff new file mode 100644 index 0000000000..28c674c451 --- /dev/null +++ b/lib/kokkos/CITATION.cff @@ -0,0 +1,65 @@ +cff-version: 1.2.0 +title: Kokkos +message: >- + If you use this software, please cite the overview paper +type: software +authors: + - name: The Kokkos authors + website: https://kokkos.org/community/team/ +identifiers: + - type: url + website: https://kokkos.org/kokkos-core-wiki/citation.html +repository-code: 'https://github.com/kokkos/kokkos' +url: 'https://kokkos.org/' +license: Apache-2.0 +preferred-citation: + type: article + authors: + - given-names: Christian R. + family-names: Trott + - given-names: Damien + family-names: Lebrun-Grandié + - given-names: Daniel + family-names: Arndt + - family-names: Ciesko + given-names: Jan + - given-names: Vinh + family-names: Dang + - family-names: Ellingwood + given-names: Nathan + - given-names: Rahulkumar + family-names: Gayatri + - given-names: Evan + family-names: Harvey + - given-names: Daisy S. + family-names: Hollman + - given-names: Dan + family-names: Ibanez + - given-names: Nevin + family-names: Liber + - given-names: Jonathan + family-names: Madsen + - given-names: Jeff + family-names: Miles + - given-names: David + family-names: Poliakoff + - given-names: Amy + family-names: Powell + - given-names: Sivasankaran + family-names: Rajamanickam + - given-names: Mikael + family-names: Simberg + - given-names: Dan + family-names: Sunderland + - given-names: Bruno + family-names: Turcksin + - given-names: Jeremiah + family-names: Wilke + doi: 10.1109/TPDS.2021.3097283 + journal: IEEE Transactions on Parallel and Distributed Systems + start: 805 + end: 817 + title: "Kokkos 3: Programming Model Extensions for the Exascale Era" + volume: 33 + issue: 4 + year: 2022 diff --git a/lib/kokkos/CMakeLists.txt b/lib/kokkos/CMakeLists.txt index 76f2183db8..054de2c1da 100644 --- a/lib/kokkos/CMakeLists.txt +++ b/lib/kokkos/CMakeLists.txt @@ -150,8 +150,8 @@ ENDIF() set(Kokkos_VERSION_MAJOR 4) -set(Kokkos_VERSION_MINOR 3) -set(Kokkos_VERSION_PATCH 1) +set(Kokkos_VERSION_MINOR 4) +set(Kokkos_VERSION_PATCH 0) set(Kokkos_VERSION "${Kokkos_VERSION_MAJOR}.${Kokkos_VERSION_MINOR}.${Kokkos_VERSION_PATCH}") message(STATUS "Kokkos version: ${Kokkos_VERSION}") math(EXPR KOKKOS_VERSION "${Kokkos_VERSION_MAJOR} * 10000 + ${Kokkos_VERSION_MINOR} * 100 + ${Kokkos_VERSION_PATCH}") diff --git a/lib/kokkos/Makefile.kokkos b/lib/kokkos/Makefile.kokkos index 6fdddd9a53..a8e1e803f4 100644 --- a/lib/kokkos/Makefile.kokkos +++ b/lib/kokkos/Makefile.kokkos @@ -11,8 +11,8 @@ CXXFLAGS += $(SHFLAGS) endif KOKKOS_VERSION_MAJOR = 4 -KOKKOS_VERSION_MINOR = 3 -KOKKOS_VERSION_PATCH = 1 +KOKKOS_VERSION_MINOR = 4 +KOKKOS_VERSION_PATCH = 0 KOKKOS_VERSION = $(shell echo $(KOKKOS_VERSION_MAJOR)*10000+$(KOKKOS_VERSION_MINOR)*100+$(KOKKOS_VERSION_PATCH) | bc) # Options: Cuda,HIP,SYCL,OpenMPTarget,OpenMP,Threads,Serial @@ -21,11 +21,11 @@ KOKKOS_DEVICES ?= "OpenMP" # Options: # Intel: KNC,KNL,SNB,HSW,BDW,SKL,SKX,ICL,ICX,SPR # NVIDIA: Kepler,Kepler30,Kepler32,Kepler35,Kepler37,Maxwell,Maxwell50,Maxwell52,Maxwell53,Pascal60,Pascal61,Volta70,Volta72,Turing75,Ampere80,Ampere86,Ada89,Hopper90 -# ARM: ARMv80,ARMv81,ARMv8-ThunderX,ARMv8-TX2,A64FX +# ARM: ARMv80,ARMv81,ARMv8-ThunderX,ARMv8-TX2,A64FX,ARMv9-Grace # IBM: Power8,Power9 -# AMD-GPUS: AMD_GFX906,AMD_GFX908,AMD_GFX90A,AMD_GFX940,AMD_GFX942,AMD_GFX1030,AMD_GFX1100,AMD_GFX1103 +# AMD-GPUS: AMD_GFX906,AMD_GFX908,AMD_GFX90A,AMD_GFX940,AMD_GFX942,AMD_GFX1030,AMD_GFX1100 # AMD-CPUS: AMDAVX,Zen,Zen2,Zen3 -# Intel-GPUs: Gen9,Gen11,Gen12LP,DG1,XeHP,PVC +# Intel-GPUs: Intel_Gen,Intel_Gen9,Intel_Gen11,Intel_Gen12LP,Intel_DG1,Intel_XeHP,Intel_PVC KOKKOS_ARCH ?= "" # Options: yes,no KOKKOS_DEBUG ?= "no" @@ -41,7 +41,7 @@ KOKKOS_STANDALONE_CMAKE ?= "no" # Default settings specific options. # Options: force_uvm,use_ldg,rdc,enable_lambda,enable_constexpr,disable_malloc_async -KOKKOS_CUDA_OPTIONS ?= "enable_lambda" +KOKKOS_CUDA_OPTIONS ?= "enable_lambda,disable_malloc_async" # Options: rdc KOKKOS_HIP_OPTIONS ?= "" @@ -328,12 +328,43 @@ KOKKOS_INTERNAL_USE_ARCH_ICL := $(call kokkos_has_string,$(KOKKOS_ARCH),ICL) KOKKOS_INTERNAL_USE_ARCH_ICX := $(call kokkos_has_string,$(KOKKOS_ARCH),ICX) KOKKOS_INTERNAL_USE_ARCH_SPR := $(call kokkos_has_string,$(KOKKOS_ARCH),SPR) -KOKKOS_INTERNAL_USE_ARCH_INTEL_GEN := $(call kokkos_has_string,$(KOKKOS_ARCH),IntelGen) +# Traditionally, we supported, e.g., IntelGen9 instead of Intel_Gen9. The latter +# matches the CMake option but we also accept the former for backward-compatibility. KOKKOS_INTERNAL_USE_ARCH_INTEL_GEN9 := $(call kokkos_has_string,$(KOKKOS_ARCH),IntelGen9) +ifeq ($(KOKKOS_INTERNAL_USE_ARCH_INTEL_GEN9), 0) + KOKKOS_INTERNAL_USE_ARCH_INTEL_GEN9 := $(call kokkos_has_string,$(KOKKOS_ARCH),Intel_Gen9) +endif KOKKOS_INTERNAL_USE_ARCH_INTEL_GEN11 := $(call kokkos_has_string,$(KOKKOS_ARCH),IntelGen11) +ifeq ($(KOKKOS_INTERNAL_USE_ARCH_INTEL_GEN11), 0) + KOKKOS_INTERNAL_USE_ARCH_INTEL_GEN11 := $(call kokkos_has_string,$(KOKKOS_ARCH),Intel_Gen11) +endif KOKKOS_INTERNAL_USE_ARCH_INTEL_GEN12LP := $(call kokkos_has_string,$(KOKKOS_ARCH),IntelGen12LP) +ifeq ($(KOKKOS_INTERNAL_USE_ARCH_INTEL_GEN12LP), 0) + KOKKOS_INTERNAL_USE_ARCH_INTEL_GEN12LP := $(call kokkos_has_string,$(KOKKOS_ARCH),Intel_Gen12LP) +endif +KOKKOS_INTERNAL_USE_ARCH_INTEL_GEN := $(call kokkos_has_string,$(KOKKOS_ARCH),IntelGen9) +ifeq ($(KOKKOS_INTERNAL_USE_ARCH_INTEL_GEN9), 0) + KOKKOS_INTERNAL_USE_ARCH_INTEL_GEN9 := $(call kokkos_has_string,$(KOKKOS_ARCH),Intel_Gen9) +endif +KOKKOS_INTERNAL_USE_ARCH_INTEL_GEN_SET := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_INTEL_GEN9) \ + + $(KOKKOS_INTERNAL_USE_ARCH_INTEL_GEN11) \ + + $(KOKKOS_INTERNAL_USE_ARCH_INTEL_GEN12LP)) +ifeq ($(KOKKOS_INTERNAL_USE_ARCH_INTEL_GEN_SET), 0) + KOKKOS_INTERNAL_USE_ARCH_INTEL_GEN := $(call kokkos_has_string,$(KOKKOS_ARCH),IntelGen) + ifeq ($(KOKKOS_INTERNAL_USE_ARCH_INTEL_GEN), 0) + KOKKOS_INTERNAL_USE_ARCH_INTEL_GEN := $(call kokkos_has_string,$(KOKKOS_ARCH),Intel_Gen) + endif +endif KOKKOS_INTERNAL_USE_ARCH_INTEL_DG1 := $(call kokkos_has_string,$(KOKKOS_ARCH),IntelDG1) +ifeq ($(KOKKOS_INTERNAL_USE_ARCH_INTEL_DG1), 0) + KOKKOS_INTERNAL_USE_ARCH_INTEL_DG1 := $(call kokkos_has_string,$(KOKKOS_ARCH),Intel_DG1) +endif KOKKOS_INTERNAL_USE_ARCH_INTEL_XEHP := $(call kokkos_has_string,$(KOKKOS_ARCH),IntelXeHP) +ifeq ($(KOKKOS_INTERNAL_USE_ARCH_INTEL_XEHP), 0) + KOKKOS_INTERNAL_USE_ARCH_INTEL_XEHP := $(call kokkos_has_string,$(KOKKOS_ARCH),Intel_XeHP) +endif +# Traditionally the architecture was called PVC instead of Intel_PVC. This +# version makes us accept IntelPVC and Intel_PVC as well. KOKKOS_INTERNAL_USE_ARCH_INTEL_PVC := $(call kokkos_has_string,$(KOKKOS_ARCH),PVC) # NVIDIA based. @@ -394,7 +425,8 @@ KOKKOS_INTERNAL_USE_ARCH_ARMV81 := $(call kokkos_has_string,$(KOKKOS_ARCH),ARMv8 KOKKOS_INTERNAL_USE_ARCH_ARMV8_THUNDERX := $(call kokkos_has_string,$(KOKKOS_ARCH),ARMv8-ThunderX) KOKKOS_INTERNAL_USE_ARCH_ARMV8_THUNDERX2 := $(call kokkos_has_string,$(KOKKOS_ARCH),ARMv8-TX2) KOKKOS_INTERNAL_USE_ARCH_A64FX := $(call kokkos_has_string,$(KOKKOS_ARCH),A64FX) -KOKKOS_INTERNAL_USE_ARCH_ARM := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_ARMV80)+$(KOKKOS_INTERNAL_USE_ARCH_ARMV81)+$(KOKKOS_INTERNAL_USE_ARCH_ARMV8_THUNDERX)+$(KOKKOS_INTERNAL_USE_ARCH_ARMV8_THUNDERX2)+$(KOKKOS_INTERNAL_USE_ARCH_A64FX) | bc)) +KOKKOS_INTERNAL_USE_ARCH_ARMV9_GRACE := $(call kokkos_has_string,$(KOKKOS_ARCH),ARMv9-Grace) +KOKKOS_INTERNAL_USE_ARCH_ARM := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_ARMV80)+$(KOKKOS_INTERNAL_USE_ARCH_ARMV81)+$(KOKKOS_INTERNAL_USE_ARCH_ARMV8_THUNDERX)+$(KOKKOS_INTERNAL_USE_ARCH_ARMV8_THUNDERX2)+$(KOKKOS_INTERNAL_USE_ARCH_A64FX)+$(KOKKOS_INTERNAL_USE_ARCH_ARMV9_GRACE) | bc)) # IBM based. KOKKOS_INTERNAL_USE_ARCH_POWER8 := $(call kokkos_has_string,$(KOKKOS_ARCH),Power8) @@ -433,7 +465,6 @@ KOKKOS_INTERNAL_USE_ARCH_AMD_GFX1100 := $(call kokkos_has_string,$(KOKKOS_ARCH), ifeq ($(KOKKOS_INTERNAL_USE_ARCH_AMD_GFX1100), 0) KOKKOS_INTERNAL_USE_ARCH_AMD_GFX1100 := $(call kokkos_has_string,$(KOKKOS_ARCH),NAVI1100) endif -KOKKOS_INTERNAL_USE_ARCH_AMD_GFX1103 := $(call kokkos_has_string,$(KOKKOS_ARCH),AMD_GFX1103) # Any AVX? KOKKOS_INTERNAL_USE_ARCH_AVX := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_SNB) + $(KOKKOS_INTERNAL_USE_ARCH_AMDAVX)) @@ -758,6 +789,14 @@ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_A64FX), 1) endif endif +ifeq ($(KOKKOS_INTERNAL_USE_ARCH_ARMV9_GRACE), 1) + tmp := $(call kokkos_append_header,"$H""define KOKKOS_ARCH_ARMV9_GRACE") + tmp := $(call kokkos_append_header,"$H""define KOKKOS_ARCH_ARM_NEON") + + KOKKOS_CXXFLAGS += -mcpu=neoverse-v2 -msve-vector-bits=128 + KOKKOS_LDFLAGS += -mcpu=neoverse-v2 -msve-vector-bits=128 +endif + ifeq ($(KOKKOS_INTERNAL_USE_ARCH_ZEN), 1) tmp := $(call kokkos_append_header,"$H""define KOKKOS_ARCH_AMD_ZEN") tmp := $(call kokkos_append_header,"$H""define KOKKOS_ARCH_AVX2") @@ -1119,11 +1158,6 @@ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_AMD_GFX1100), 1) tmp := $(call kokkos_append_header,"$H""define KOKKOS_ARCH_AMD_GPU") KOKKOS_INTERNAL_HIP_ARCH_FLAG := --offload-arch=gfx1100 endif -ifeq ($(KOKKOS_INTERNAL_USE_ARCH_AMD_GFX1103), 1) - tmp := $(call kokkos_append_header,"$H""define KOKKOS_ARCH_AMD_GFX1103") - tmp := $(call kokkos_append_header,"$H""define KOKKOS_ARCH_AMD_GPU") - KOKKOS_INTERNAL_HIP_ARCH_FLAG := --offload-arch=gfx1103 -endif ifeq ($(KOKKOS_INTERNAL_USE_HIP), 1) @@ -1216,6 +1250,8 @@ ifeq ($(KOKKOS_INTERNAL_DISABLE_BUNDLED_MDSPAN), 0) endif tmp := $(call kokkos_append_header,"$H""define KOKKOS_ENABLE_IMPL_MDSPAN") +tmp := $(call kokkos_append_header,"$H""define KOKKOS_ENABLE_IMPL_REF_COUNT_BRANCH_UNLIKELY") + KOKKOS_INTERNAL_LS_CONFIG := $(shell ls KokkosCore_config.h 2>&1) ifeq ($(KOKKOS_INTERNAL_LS_CONFIG), KokkosCore_config.h) diff --git a/lib/kokkos/Makefile.targets b/lib/kokkos/Makefile.targets index e6900a822a..e8e429e027 100644 --- a/lib/kokkos/Makefile.targets +++ b/lib/kokkos/Makefile.targets @@ -81,7 +81,7 @@ ifeq ($(KOKKOS_INTERNAL_USE_THREADS), 1) Kokkos_Threads_Instance.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/Threads/Kokkos_Threads_Instance.cpp $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/Threads/Kokkos_Threads_Instance.cpp Kokkos_Threads_Spinwait.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/Threads/Kokkos_Threads_Spinwait.cpp - $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/Threads/Kokkos_Spinwait.cpp + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/Threads/Kokkos_Threads_Spinwait.cpp endif ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 1) diff --git a/lib/kokkos/README.md b/lib/kokkos/README.md index 19793bb82d..c8c6f8f7cf 100644 --- a/lib/kokkos/README.md +++ b/lib/kokkos/README.md @@ -1,4 +1,4 @@ -![Kokkos](https://avatars2.githubusercontent.com/u/10199860?s=200&v=4) +[![Kokkos](https://avatars2.githubusercontent.com/u/10199860?s=200&v=4)](https://kokkos.org) # Kokkos: Core Libraries @@ -10,43 +10,66 @@ hierarchies and multiple types of execution resources. It currently can use CUDA, HIP, SYCL, HPX, OpenMP and C++ threads as backend programming models with several other backends in development. -**Kokkos Core is part of the Kokkos C++ Performance Portability Programming EcoSystem.** +**Kokkos Core is part of the [Kokkos C++ Performance Portability Programming Ecosystem](https://kokkos.org/about/abstract/).** -For the complete documentation, click below: +Kokkos is a [Linux Foundation](https://linuxfoundation.org) project. -# [kokkos.github.io/kokkos-core-wiki](https://kokkos.github.io/kokkos-core-wiki) - -# Learning about Kokkos +## Learning about Kokkos To start learning about Kokkos: -- [Kokkos Lectures](https://kokkos.github.io/kokkos-core-wiki/videolectures.html): they contain a mix of lecture videos and hands-on exercises covering all the important Kokkos Ecosystem capabilities. +- [Kokkos Lectures](https://kokkos.org/kokkos-core-wiki/videolectures.html): they contain a mix of lecture videos and hands-on exercises covering all the important capabilities. -- [Programming guide](https://kokkos.github.io/kokkos-core-wiki/programmingguide.html): contains in "narrative" form a technical description of the programming model, machine model, and the main building blocks like the Views and parallel dispatch. +- [Programming guide](https://kokkos.org/kokkos-core-wiki/programmingguide.html): contains in "narrative" form a technical description of the programming model, machine model, and the main building blocks like the Views and parallel dispatch. -- [API reference](https://kokkos.github.io/kokkos-core-wiki/): organized by category, i.e., [core](https://kokkos.github.io/kokkos-core-wiki/API/core-index.html), [algorithms](https://kokkos.github.io/kokkos-core-wiki/API/algorithms-index.html) and [containers](https://kokkos.github.io/kokkos-core-wiki/API/containers-index.html) or, if you prefer, in [alphabetical order](https://kokkos.github.io/kokkos-core-wiki/API/alphabetical.html). +- [API reference](https://kokkos.org/kokkos-core-wiki/): organized by category, i.e., [core](https://kokkos.org/kokkos-core-wiki/API/core-index.html), [algorithms](https://kokkos.org/kokkos-core-wiki/API/algorithms-index.html) and [containers](https://kokkos.org/kokkos-core-wiki/API/containers-index.html) or, if you prefer, in [alphabetical order](https://kokkos.org/kokkos-core-wiki/API/alphabetical.html). -- [Use cases and Examples](https://kokkos.github.io/kokkos-core-wiki/usecases.html): a series of examples ranging from how to use Kokkos with MPI to Fortran interoperability. +- [Use cases and Examples](https://kokkos.org/kokkos-core-wiki/usecases.html): a serie of examples ranging from how to use Kokkos with MPI to Fortran interoperability. + +## Obtaining Kokkos + +The latest release of Kokkos can be obtained from the [GitHub releases page](https://github.com/kokkos/kokkos/releases/latest). + +The current release is [4.3.01](https://github.com/kokkos/kokkos/releases/tag/4.3.01). + +```bash +curl -OJ -L https://github.com/kokkos/kokkos/archive/refs/tags/4.3.01.tar.gz +# Or with wget +wget https://github.com/kokkos/kokkos/archive/refs/tags/4.3.01.tar.gz +``` + +To clone the latest development version of Kokkos from GitHub: + +```bash +git clone -b develop https://github.com/kokkos/kokkos.git +``` + +### Building Kokkos + +To build Kokkos, you will need to have a C++ compiler that supports C++17 or later. +All requirements including minimum and primary tested compiler versions can be found [here](https://kokkos.org/kokkos-core-wiki/requirements.html). + +Building and installation instructions are described [here](https://kokkos.org/kokkos-core-wiki/building.html). + +You can also install Kokkos using [Spack](https://spack.io/): `spack install kokkos`. [Available configuration options](https://packages.spack.io/package.html?name=kokkos) can be displayed using `spack info kokkos`. + +## For the complete documentation: [kokkos.org/kokkos-core-wiki/](https://kokkos.org/kokkos-core-wiki/) + +## Support For questions find us on Slack: https://kokkosteam.slack.com or open a GitHub issue. For non-public questions send an email to: *crtrott(at)sandia.gov* -# Contributing to Kokkos +## Contributing -Please see [this page](https://kokkos.github.io/kokkos-core-wiki/contributing.html) for details on how to contribute. +Please see [this page](https://kokkos.org/kokkos-core-wiki/contributing.html) for details on how to contribute. -# Requirements, Building and Installing +## Citing Kokkos -All requirements including minimum and primary tested compiler versions can be found [here](https://kokkos.github.io/kokkos-core-wiki/requirements.html). +Please see the [following page](https://kokkos.org/kokkos-core-wiki/citation.html). -Building and installation instructions are described [here](https://kokkos.github.io/kokkos-core-wiki/building.html). - -# Citing Kokkos - -Please see the [following page](https://kokkos.github.io/kokkos-core-wiki/citation.html). - -# License +## License [![License](https://img.shields.io/badge/License-Apache--2.0_WITH_LLVM--exception-blue)](https://spdx.org/licenses/LLVM-exception.html) diff --git a/lib/kokkos/algorithms/src/sorting/impl/Kokkos_SortByKeyImpl.hpp b/lib/kokkos/algorithms/src/sorting/impl/Kokkos_SortByKeyImpl.hpp index 36deccdfb1..f11f807048 100644 --- a/lib/kokkos/algorithms/src/sorting/impl/Kokkos_SortByKeyImpl.hpp +++ b/lib/kokkos/algorithms/src/sorting/impl/Kokkos_SortByKeyImpl.hpp @@ -189,6 +189,33 @@ void applyPermutation(const ExecutionSpace& space, KOKKOS_LAMBDA(int i) { view(i) = view_copy(permutation(i)); }); } +// FIXME_NVCC: nvcc has trouble compiling lambdas inside a function with +// variadic templates (sort_by_key_via_sort). Switch to using functors instead. +template +struct IotaFunctor { + Permute _permute; + KOKKOS_FUNCTION void operator()(int i) const { _permute(i) = i; } +}; +template +struct LessFunctor { + Keys _keys; + KOKKOS_FUNCTION bool operator()(int i, int j) const { + return _keys(i) < _keys(j); + } +}; + +// FIXME_NVCC+MSVC: We can't use a lambda instead of a functor which gave us +// "For this host platform/dialect, an extended lambda cannot be defined inside +// the 'if' or 'else' block of a constexpr if statement" +template +struct KeyComparisonFunctor { + Keys m_keys; + Comparator m_comparator; + KOKKOS_FUNCTION bool operator()(int i, int j) const { + return m_comparator(m_keys(i), m_keys(j)); + } +}; + template @@ -207,10 +234,9 @@ void sort_by_key_via_sort( n); // iota - Kokkos::parallel_for( - "Kokkos::sort_by_key_via_sort::iota", - Kokkos::RangePolicy(exec, 0, n), - KOKKOS_LAMBDA(int i) { permute(i) = i; }); + Kokkos::parallel_for("Kokkos::sort_by_key_via_sort::iota", + Kokkos::RangePolicy(exec, 0, n), + IotaFunctor{permute}); using Layout = typename Kokkos::View::array_layout; @@ -228,16 +254,15 @@ void sort_by_key_via_sort( Kokkos::DefaultHostExecutionSpace host_exec; if constexpr (sizeof...(MaybeComparator) == 0) { - Kokkos::sort( - host_exec, host_permute, - KOKKOS_LAMBDA(int i, int j) { return host_keys(i) < host_keys(j); }); + Kokkos::sort(host_exec, host_permute, + LessFunctor{host_keys}); } else { auto keys_comparator = std::get<0>(std::tuple(maybeComparator...)); Kokkos::sort( - host_exec, host_permute, KOKKOS_LAMBDA(int i, int j) { - return keys_comparator(host_keys(i), host_keys(j)); - }); + host_exec, host_permute, + KeyComparisonFunctor{ + host_keys, keys_comparator}); } host_exec.fence("Kokkos::Impl::sort_by_key_via_sort: after host sort"); Kokkos::deep_copy(exec, permute, host_permute); @@ -262,16 +287,14 @@ void sort_by_key_via_sort( } #else if constexpr (sizeof...(MaybeComparator) == 0) { - Kokkos::sort( - exec, permute, - KOKKOS_LAMBDA(int i, int j) { return keys(i) < keys(j); }); + Kokkos::sort(exec, permute, LessFunctor{keys}); } else { auto keys_comparator = std::get<0>(std::tuple(maybeComparator...)); Kokkos::sort( - exec, permute, KOKKOS_LAMBDA(int i, int j) { - return keys_comparator(keys(i), keys(j)); - }); + exec, permute, + KeyComparisonFunctor{ + keys, keys_comparator}); } #endif } diff --git a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_ForEach.hpp b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_ForEach.hpp index 6215b325af..05969be463 100644 --- a/lib/kokkos/algorithms/src/std_algorithms/Kokkos_ForEach.hpp +++ b/lib/kokkos/algorithms/src/std_algorithms/Kokkos_ForEach.hpp @@ -29,49 +29,46 @@ namespace Experimental { template < class ExecutionSpace, class IteratorType, class UnaryFunctorType, std::enable_if_t, int> = 0> -UnaryFunctorType for_each(const std::string& label, const ExecutionSpace& ex, - IteratorType first, IteratorType last, - UnaryFunctorType functor) { - return Impl::for_each_exespace_impl(label, ex, first, last, - std::move(functor)); +void for_each(const std::string& label, const ExecutionSpace& ex, + IteratorType first, IteratorType last, UnaryFunctorType functor) { + Impl::for_each_exespace_impl(label, ex, first, last, std::move(functor)); } template < class ExecutionSpace, class IteratorType, class UnaryFunctorType, std::enable_if_t, int> = 0> -UnaryFunctorType for_each(const ExecutionSpace& ex, IteratorType first, - IteratorType last, UnaryFunctorType functor) { - return Impl::for_each_exespace_impl("Kokkos::for_each_iterator_api_default", - ex, first, last, std::move(functor)); +void for_each(const ExecutionSpace& ex, IteratorType first, IteratorType last, + UnaryFunctorType functor) { + Impl::for_each_exespace_impl("Kokkos::for_each_iterator_api_default", ex, + first, last, std::move(functor)); } template < class ExecutionSpace, class DataType, class... Properties, class UnaryFunctorType, std::enable_if_t, int> = 0> -UnaryFunctorType for_each(const std::string& label, const ExecutionSpace& ex, - const ::Kokkos::View& v, - UnaryFunctorType functor) { +void for_each(const std::string& label, const ExecutionSpace& ex, + const ::Kokkos::View& v, + UnaryFunctorType functor) { Impl::static_assert_is_admissible_to_kokkos_std_algorithms(v); namespace KE = ::Kokkos::Experimental; - return Impl::for_each_exespace_impl(label, ex, KE::begin(v), KE::end(v), - std::move(functor)); + Impl::for_each_exespace_impl(label, ex, KE::begin(v), KE::end(v), + std::move(functor)); } template < class ExecutionSpace, class DataType, class... Properties, class UnaryFunctorType, std::enable_if_t, int> = 0> -UnaryFunctorType for_each(const ExecutionSpace& ex, - const ::Kokkos::View& v, - UnaryFunctorType functor) { +void for_each(const ExecutionSpace& ex, + const ::Kokkos::View& v, + UnaryFunctorType functor) { Impl::static_assert_is_admissible_to_kokkos_std_algorithms(v); namespace KE = ::Kokkos::Experimental; - return Impl::for_each_exespace_impl("Kokkos::for_each_view_api_default", ex, - KE::begin(v), KE::end(v), - std::move(functor)); + Impl::for_each_exespace_impl("Kokkos::for_each_view_api_default", ex, + KE::begin(v), KE::end(v), std::move(functor)); } // @@ -82,24 +79,23 @@ UnaryFunctorType for_each(const ExecutionSpace& ex, template , int> = 0> -KOKKOS_FUNCTION UnaryFunctorType for_each(const TeamHandleType& teamHandle, - IteratorType first, IteratorType last, - UnaryFunctorType functor) { - return Impl::for_each_team_impl(teamHandle, first, last, std::move(functor)); +KOKKOS_FUNCTION void for_each(const TeamHandleType& teamHandle, + IteratorType first, IteratorType last, + UnaryFunctorType functor) { + Impl::for_each_team_impl(teamHandle, first, last, std::move(functor)); } template , int> = 0> -KOKKOS_FUNCTION UnaryFunctorType -for_each(const TeamHandleType& teamHandle, - const ::Kokkos::View& v, - UnaryFunctorType functor) { +KOKKOS_FUNCTION void for_each(const TeamHandleType& teamHandle, + const ::Kokkos::View& v, + UnaryFunctorType functor) { Impl::static_assert_is_admissible_to_kokkos_std_algorithms(v); namespace KE = ::Kokkos::Experimental; - return Impl::for_each_team_impl(teamHandle, KE::begin(v), KE::end(v), - std::move(functor)); + Impl::for_each_team_impl(teamHandle, KE::begin(v), KE::end(v), + std::move(functor)); } } // namespace Experimental diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_AdjacentDifference.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_AdjacentDifference.hpp index a8171fa068..9f7fcf94fe 100644 --- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_AdjacentDifference.hpp +++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_AdjacentDifference.hpp @@ -82,6 +82,11 @@ OutputIteratorType adjacent_difference_exespace_impl( return first_dest; } +#ifdef KOKKOS_ENABLE_DEBUG + // check for overlapping iterators + Impl::expect_no_overlap(first_from, last_from, first_dest); +#endif + // run const auto num_elements = Kokkos::Experimental::distance(first_from, last_from); @@ -114,6 +119,11 @@ KOKKOS_FUNCTION OutputIteratorType adjacent_difference_team_impl( return first_dest; } +#ifdef KOKKOS_ENABLE_DEBUG + // check for overlapping iterators + Impl::expect_no_overlap(first_from, last_from, first_dest); +#endif + // run const auto num_elements = Kokkos::Experimental::distance(first_from, last_from); diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Constraints.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Constraints.hpp index 27ce5a6fad..54bb13e25b 100644 --- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Constraints.hpp +++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Constraints.hpp @@ -24,18 +24,21 @@ namespace Kokkos { namespace Experimental { namespace Impl { +template +class RandomAccessIterator; + template struct is_admissible_to_kokkos_std_algorithms : std::false_type {}; template struct is_admissible_to_kokkos_std_algorithms< - T, std::enable_if_t< ::Kokkos::is_view::value && T::rank() == 1 && - (std::is_same::value || - std::is_same::value || - std::is_same::value)> > + T, std::enable_if_t<::Kokkos::is_view::value && T::rank() == 1 && + (std::is_same::value || + std::is_same::value || + std::is_same::value)>> : std::true_type {}; template @@ -58,6 +61,18 @@ using is_iterator = Kokkos::is_detected; template inline constexpr bool is_iterator_v = is_iterator::value; +template +struct is_kokkos_iterator : std::false_type {}; + +template +struct is_kokkos_iterator> { + static constexpr bool value = + is_admissible_to_kokkos_std_algorithms::value; +}; + +template +inline constexpr bool is_kokkos_iterator_v = is_kokkos_iterator::value; + // // are_iterators // @@ -215,6 +230,38 @@ KOKKOS_INLINE_FUNCTION void expect_valid_range(IteratorType first, (void)last; } +// +// Check if kokkos iterators are overlapping +// +template +KOKKOS_INLINE_FUNCTION void expect_no_overlap( + [[maybe_unused]] IteratorType1 first, [[maybe_unused]] IteratorType1 last, + [[maybe_unused]] IteratorType2 s_first) { + if constexpr (is_kokkos_iterator_v && + is_kokkos_iterator_v) { + auto const view1 = first.view(); + auto const view2 = s_first.view(); + + std::size_t stride1 = view1.stride(0); + std::size_t stride2 = view2.stride(0); + ptrdiff_t first_diff = view1.data() - view2.data(); + + // FIXME If strides are not identical, checks may not be made + // with the cost of O(1) + // Currently, checks are made only if strides are identical + // If first_diff == 0, there is already an overlap + if (stride1 == stride2 || first_diff == 0) { + [[maybe_unused]] bool is_no_overlap = (first_diff % stride1); + auto* first_pointer1 = view1.data(); + auto* first_pointer2 = view2.data(); + [[maybe_unused]] auto* last_pointer1 = first_pointer1 + (last - first); + [[maybe_unused]] auto* last_pointer2 = first_pointer2 + (last - first); + KOKKOS_EXPECTS(first_pointer1 >= last_pointer2 || + last_pointer1 <= first_pointer2 || is_no_overlap); + } + } +} + } // namespace Impl } // namespace Experimental } // namespace Kokkos diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_CopyIf.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_CopyIf.hpp index 3c1e2474bc..ad7b8bb8ca 100644 --- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_CopyIf.hpp +++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_CopyIf.hpp @@ -150,8 +150,9 @@ KOKKOS_FUNCTION OutputIterator copy_if_team_impl( return d_first + count; } -#if defined KOKKOS_COMPILER_INTEL || \ - (defined(KOKKOS_COMPILER_NVCC) && KOKKOS_COMPILER_NVCC >= 1130) +#if defined KOKKOS_COMPILER_INTEL || \ + (defined(KOKKOS_COMPILER_NVCC) && KOKKOS_COMPILER_NVCC >= 1130 && \ + !defined(KOKKOS_COMPILER_MSVC)) __builtin_unreachable(); #endif } diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_ForEachForEachN.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_ForEachForEachN.hpp index d3be3b7f66..99cc4a1cf3 100644 --- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_ForEachForEachN.hpp +++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_ForEachForEachN.hpp @@ -42,10 +42,9 @@ struct StdForEachFunctor { }; template -UnaryFunctorType for_each_exespace_impl(const std::string& label, - const HandleType& handle, - IteratorType first, IteratorType last, - UnaryFunctorType functor) { +void for_each_exespace_impl(const std::string& label, const HandleType& handle, + IteratorType first, IteratorType last, + UnaryFunctorType functor) { // checks Impl::static_assert_random_access_and_accessible(handle, first); Impl::expect_valid_range(first, last); @@ -56,8 +55,6 @@ UnaryFunctorType for_each_exespace_impl(const std::string& label, label, RangePolicy(handle, 0, num_elements), StdForEachFunctor(first, functor)); handle.fence("Kokkos::for_each: fence after operation"); - - return functor; } template -KOKKOS_FUNCTION UnaryFunctorType -for_each_team_impl(const TeamHandleType& teamHandle, IteratorType first, - IteratorType last, UnaryFunctorType functor) { +KOKKOS_FUNCTION void for_each_team_impl(const TeamHandleType& teamHandle, + IteratorType first, IteratorType last, + UnaryFunctorType functor) { // checks Impl::static_assert_random_access_and_accessible(teamHandle, first); Impl::expect_valid_range(first, last); @@ -96,7 +93,6 @@ for_each_team_impl(const TeamHandleType& teamHandle, IteratorType first, TeamThreadRange(teamHandle, 0, num_elements), StdForEachFunctor(first, functor)); teamHandle.team_barrier(); - return functor; } template > { ptrdiff_t current_index) : m_view(view), m_current_index(current_index) {} +#ifndef KOKKOS_ENABLE_CXX17 // C++20 and beyond + template + requires(std::is_constructible_v) KOKKOS_FUNCTION + explicit(!std::is_convertible_v) + RandomAccessIterator(const RandomAccessIterator& other) + : m_view(other.m_view), m_current_index(other.m_current_index) {} +#else + template < + class OtherViewType, + std::enable_if_t && + !std::is_convertible_v, + int> = 0> + KOKKOS_FUNCTION explicit RandomAccessIterator( + const RandomAccessIterator& other) + : m_view(other.m_view), m_current_index(other.m_current_index) {} + + template , + int> = 0> + KOKKOS_FUNCTION RandomAccessIterator( + const RandomAccessIterator& other) + : m_view(other.m_view), m_current_index(other.m_current_index) {} +#endif + KOKKOS_FUNCTION iterator_type& operator++() { ++m_current_index; @@ -152,9 +176,16 @@ class RandomAccessIterator< ::Kokkos::View > { KOKKOS_FUNCTION reference operator*() const { return m_view(m_current_index); } + KOKKOS_FUNCTION + view_type view() const { return m_view; } + private: view_type m_view; ptrdiff_t m_current_index = 0; + + // Needed for the converting constructor accepting another iterator + template + friend class RandomAccessIterator; }; } // namespace Impl diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_UniqueCopy.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_UniqueCopy.hpp index c7c2930278..710d04805d 100644 --- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_UniqueCopy.hpp +++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_UniqueCopy.hpp @@ -175,8 +175,9 @@ KOKKOS_FUNCTION OutputIterator unique_copy_team_impl( d_first + count); } -#if defined KOKKOS_COMPILER_INTEL || \ - (defined(KOKKOS_COMPILER_NVCC) && KOKKOS_COMPILER_NVCC >= 1130) +#if defined KOKKOS_COMPILER_INTEL || \ + (defined(KOKKOS_COMPILER_NVCC) && KOKKOS_COMPILER_NVCC >= 1130 && \ + !defined(KOKKOS_COMPILER_MSVC)) __builtin_unreachable(); #endif } diff --git a/lib/kokkos/algorithms/unit_tests/TestRandomAccessIterator.cpp b/lib/kokkos/algorithms/unit_tests/TestRandomAccessIterator.cpp index 282d85548c..7d484136b6 100644 --- a/lib/kokkos/algorithms/unit_tests/TestRandomAccessIterator.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestRandomAccessIterator.cpp @@ -46,6 +46,44 @@ TEST_F(random_access_iterator_test, constructor) { EXPECT_TRUE(true); } +TEST_F(random_access_iterator_test, constructiblity) { + auto first_d = KE::begin(m_dynamic_view); + auto cfirst_d = KE::cbegin(m_dynamic_view); + + static_assert(std::is_constructible_v); + static_assert( + !std::is_constructible_v); + [[maybe_unused]] decltype(cfirst_d) tmp_cfirst_d(first_d); + + auto first_s = KE::begin(m_static_view); + auto cfirst_s = KE::cbegin(m_static_view); + + static_assert(std::is_constructible_v); + static_assert( + !std::is_constructible_v); + [[maybe_unused]] decltype(cfirst_s) tmp_cfirst_s(first_s); + + auto first_st = KE::begin(m_strided_view); + auto cfirst_st = KE::cbegin(m_strided_view); + + static_assert( + std::is_constructible_v); + static_assert( + !std::is_constructible_v); + [[maybe_unused]] decltype(cfirst_st) tmp_cfirst_st(first_st); + + // [FIXME] Better to have tests for the explicit specifier with an expression. + // As soon as View converting constructors are re-implemented with a + // conditional explicit, we may add those tests. + static_assert(std::is_constructible_v); + static_assert(std::is_constructible_v); + static_assert(std::is_constructible_v); + static_assert(std::is_constructible_v); + static_assert(std::is_constructible_v); + static_assert(std::is_constructible_v); + EXPECT_TRUE(true); +} + template void test_random_access_it_verify(IteratorType it, ValueType gold_value) { using view_t = Kokkos::View; diff --git a/lib/kokkos/algorithms/unit_tests/TestSortByKey.hpp b/lib/kokkos/algorithms/unit_tests/TestSortByKey.hpp index 16f68eaaf2..9e5bd4a574 100644 --- a/lib/kokkos/algorithms/unit_tests/TestSortByKey.hpp +++ b/lib/kokkos/algorithms/unit_tests/TestSortByKey.hpp @@ -69,7 +69,7 @@ void iota(ExecutionSpace const &space, ViewType const &v, typename ViewType::value_type value = 0) { using ValueType = typename ViewType::value_type; Kokkos::parallel_for( - "ArborX::Algorithms::iota", + "Kokkos::Algorithms::iota", Kokkos::RangePolicy(space, 0, v.extent(0)), KOKKOS_LAMBDA(int i) { v(i) = value + (ValueType)i; }); } @@ -87,6 +87,18 @@ TEST(TEST_CATEGORY, SortByKeyEmptyView) { Kokkos::Experimental::sort_by_key(ExecutionSpace(), keys, values)); } +// Test #7036 +TEST(TEST_CATEGORY, SortByKeyEmptyViewHost) { + using ExecutionSpace = Kokkos::DefaultHostExecutionSpace; + + // does not matter if we use int or something else + Kokkos::View keys("keys", 0); + Kokkos::View values("values", 0); + + ASSERT_NO_THROW( + Kokkos::Experimental::sort_by_key(ExecutionSpace(), keys, values)); +} + TEST(TEST_CATEGORY, SortByKey) { using ExecutionSpace = TEST_EXECSPACE; using MemorySpace = typename ExecutionSpace::memory_space; diff --git a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsConstraints.cpp b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsConstraints.cpp index 386d533f7a..2a4525a8c3 100644 --- a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsConstraints.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsConstraints.cpp @@ -81,5 +81,114 @@ TEST(std_algorithms, is_admissible_to_std_algorithms) { strided_view_3d_t>::value); } +TEST(std_algorithms, expect_no_overlap) { + namespace KE = Kokkos::Experimental; + using value_type = double; + + static constexpr size_t extent0 = 13; + + //------------- + // 1d views + //------------- + using static_view_1d_t = Kokkos::View; + [[maybe_unused]] static_view_1d_t static_view_1d{ + "std-algo-test-1d-contiguous-view-static"}; + + using dyn_view_1d_t = Kokkos::View; + [[maybe_unused]] dyn_view_1d_t dynamic_view_1d{ + "std-algo-test-1d-contiguous-view-dynamic", extent0}; + + using strided_view_1d_t = Kokkos::View; + Kokkos::LayoutStride layout1d{extent0, 2}; + strided_view_1d_t strided_view_1d{"std-algo-test-1d-strided-view", layout1d}; + +// Overlapping because iterators are identical +#if defined(KOKKOS_ENABLE_DEBUG) + auto first_s = KE::begin(static_view_1d); + auto last_s = first_s + extent0; + EXPECT_DEATH({ KE::Impl::expect_no_overlap(first_s, last_s, first_s); }, + "Kokkos contract violation:.*"); + + auto first_d = KE::begin(dynamic_view_1d); + auto last_d = first_d + extent0; + EXPECT_DEATH({ KE::Impl::expect_no_overlap(first_d, last_d, first_d); }, + "Kokkos contract violation:.*"); + + auto first_st = KE::begin(strided_view_1d); + auto last_st = first_st + extent0; + EXPECT_DEATH({ KE::Impl::expect_no_overlap(first_st, last_st, first_st); }, + "Kokkos contract violation:.*"); +#endif + + // Ranges are overlapped + static constexpr size_t sub_extent0 = 6, offset0 = 3; + std::pair range0(0, sub_extent0), + range1(offset0, offset0 + sub_extent0); +#if defined(KOKKOS_ENABLE_DEBUG) + auto static_view_1d_0 = Kokkos::subview(static_view_1d, range0); + auto static_view_1d_1 = Kokkos::subview(static_view_1d, range1); + auto first_s0 = KE::begin(static_view_1d_0); // [0, 6) + auto last_s0 = first_s0 + static_view_1d_0.extent(0); + auto first_s1 = KE::begin(static_view_1d_1); // [3, 9) + EXPECT_DEATH({ KE::Impl::expect_no_overlap(first_s0, last_s0, first_s1); }, + "Kokkos contract violation:.*"); + + auto dynamic_view_1d_0 = Kokkos::subview(dynamic_view_1d, range0); + auto dynamic_view_1d_1 = Kokkos::subview(dynamic_view_1d, range1); + auto first_d0 = KE::begin(dynamic_view_1d_0); // [0, 6) + auto last_d0 = first_d0 + dynamic_view_1d_0.extent(0); + auto first_d1 = KE::begin(dynamic_view_1d_1); // [3, 9) + EXPECT_DEATH({ KE::Impl::expect_no_overlap(first_d0, last_d0, first_d1); }, + "Kokkos contract violation:.*"); +#endif + + auto strided_view_1d_0 = Kokkos::subview(strided_view_1d, range0); + auto strided_view_1d_1 = Kokkos::subview(strided_view_1d, range1); + auto first_st0 = KE::begin(strided_view_1d_0); // [0, 12) + auto last_st0 = first_st0 + strided_view_1d_0.extent(0); + auto first_st1 = KE::begin(strided_view_1d_1); // [3, 15) + // Does not overlap since offset (=3) is not divisible by stride (=2) + EXPECT_NO_THROW( + { KE::Impl::expect_no_overlap(first_st0, last_st0, first_st1); }); + + // Iterating over the same range without overlapping + Kokkos::View static_view_2d{ + "std-algo-test-2d-contiguous-view-static"}; + auto sub_static_view_1d_0 = Kokkos::subview(static_view_2d, 0, Kokkos::ALL); + auto sub_static_view_1d_1 = Kokkos::subview(static_view_2d, 1, Kokkos::ALL); + auto sub_first_s0 = KE::begin(sub_static_view_1d_0); // 0, 2, 4, ... + auto sub_last_s0 = sub_first_s0 + sub_static_view_1d_0.extent(0); + auto sub_first_s1 = KE::begin(sub_static_view_1d_1); // 1, 3, 5, ... + + EXPECT_NO_THROW({ + KE::Impl::expect_no_overlap(sub_first_s0, sub_last_s0, sub_first_s1); + }); + + Kokkos::View dynamic_view_2d{ + "std-algo-test-2d-contiguous-view-dynamic", 2, extent0}; + auto sub_dynamic_view_1d_0 = Kokkos::subview(dynamic_view_2d, 0, Kokkos::ALL); + auto sub_dynamic_view_1d_1 = Kokkos::subview(dynamic_view_2d, 1, Kokkos::ALL); + auto sub_first_d0 = KE::begin(sub_dynamic_view_1d_0); // 0, 2, 4, ... + auto sub_last_d0 = sub_first_d0 + sub_dynamic_view_1d_0.extent(0); + auto sub_first_d1 = KE::begin(sub_dynamic_view_1d_1); // 1, 3, 5, ... + + EXPECT_NO_THROW({ + KE::Impl::expect_no_overlap(sub_first_d0, sub_last_d0, sub_first_d1); + }); + + Kokkos::LayoutStride layout2d{2, 3, extent0, 2 * 3}; + Kokkos::View strided_view_2d{ + "std-algo-test-2d-contiguous-view-strided", layout2d}; + auto sub_strided_view_1d_0 = Kokkos::subview(strided_view_2d, 0, Kokkos::ALL); + auto sub_strided_view_1d_1 = Kokkos::subview(strided_view_2d, 1, Kokkos::ALL); + auto sub_first_st0 = KE::begin(sub_strided_view_1d_0); // 0, 6, 12, ... + auto sub_last_st0 = sub_first_st0 + sub_strided_view_1d_0.extent(0); + auto sub_first_st1 = KE::begin(sub_strided_view_1d_1); // 1, 7, 13, ... + + EXPECT_NO_THROW({ + KE::Impl::expect_no_overlap(sub_first_st0, sub_last_st0, sub_first_st1); + }); +} + } // namespace stdalgos } // namespace Test diff --git a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamExclusiveScan.cpp b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamExclusiveScan.cpp index 2c8fee02f4..7cb9851087 100644 --- a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamExclusiveScan.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamExclusiveScan.cpp @@ -85,7 +85,7 @@ struct TestFunctorA { break; } -#if not defined KOKKOS_ENABLE_OPENMPTARGET +#ifndef KOKKOS_ENABLE_OPENMPTARGET case 2: { auto it = KE::exclusive_scan( @@ -213,7 +213,7 @@ void test_A(std::size_t numTeams, std::size_t numCols, int apiId) { break; } -#if not defined KOKKOS_ENABLE_OPENMPTARGET +#ifndef KOKKOS_ENABLE_OPENMPTARGET case 2: case 3: { auto it = exclusive_scan(KE::cbegin(rowFrom), KE::cend(rowFrom), @@ -242,7 +242,7 @@ template void run_all_scenarios() { for (int numTeams : teamSizesToTest) { for (const auto& numCols : {0, 1, 2, 13, 101, 1444, 8153}) { -#if not defined KOKKOS_ENABLE_OPENMPTARGET +#ifndef KOKKOS_ENABLE_OPENMPTARGET for (int apiId : {0, 1, 2, 3}) { #else for (int apiId : {0, 1}) { diff --git a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamIsSorted.cpp b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamIsSorted.cpp index f9adeb0654..850e80dde1 100644 --- a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamIsSorted.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamIsSorted.cpp @@ -52,7 +52,7 @@ struct TestFunctorA { Kokkos::single(Kokkos::PerTeam(member), [=, *this]() { m_returnsView(myRowIndex) = result; }); } -#if not defined KOKKOS_ENABLE_OPENMPTARGET +#ifndef KOKKOS_ENABLE_OPENMPTARGET else if (m_apiPick == 2) { using value_type = typename ViewType::value_type; result = KE::is_sorted(member, KE::cbegin(myRowView), KE::cend(myRowView), @@ -179,7 +179,7 @@ template void run_all_scenarios(bool makeDataSortedOnPurpose) { for (int numTeams : teamSizesToTest) { for (const auto& numCols : {0, 1, 2, 13, 101, 1444, 5153}) { -#if not defined KOKKOS_ENABLE_OPENMPTARGET +#ifndef KOKKOS_ENABLE_OPENMPTARGET for (int apiId : {0, 1, 2, 3}) { #else for (int apiId : {0, 1}) { diff --git a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamIsSortedUntil.cpp b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamIsSortedUntil.cpp index 33af5f99de..e3b95527c7 100644 --- a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamIsSortedUntil.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamIsSortedUntil.cpp @@ -73,7 +73,7 @@ struct TestFunctorA { m_distancesView(myRowIndex) = resultDist; }); } -#if not defined KOKKOS_ENABLE_OPENMPTARGET +#ifndef KOKKOS_ENABLE_OPENMPTARGET else if (m_apiPick == 2) { using value_type = typename ViewType::value_type; auto it = KE::is_sorted_until(member, KE::cbegin(myRowView), @@ -226,7 +226,7 @@ template void run_all_scenarios(const std::string& name, const std::vector& cols) { for (int numTeams : teamSizesToTest) { for (const auto& numCols : cols) { -#if not defined KOKKOS_ENABLE_OPENMPTARGET +#ifndef KOKKOS_ENABLE_OPENMPTARGET for (int apiId : {0, 1, 2, 3}) { #else for (int apiId : {0, 1}) { diff --git a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamMaxElement.cpp b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamMaxElement.cpp index fb891a8780..283525dbd1 100644 --- a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamMaxElement.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamMaxElement.cpp @@ -59,7 +59,7 @@ struct TestFunctorA { m_distancesView(myRowIndex) = resultDist; }); } -#if not defined KOKKOS_ENABLE_OPENMPTARGET +#ifndef KOKKOS_ENABLE_OPENMPTARGET else if (m_apiPick == 2) { using value_type = typename ViewType::value_type; auto it = @@ -170,7 +170,7 @@ void run_all_scenarios() { } TEST(std_algorithms_max_element_team_test, test) { -#if not defined KOKKOS_ENABLE_OPENMPTARGET +#ifndef KOKKOS_ENABLE_OPENMPTARGET run_all_scenarios(); run_all_scenarios(); run_all_scenarios(); diff --git a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamMinElement.cpp b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamMinElement.cpp index 4ba1b6f968..8579b48315 100644 --- a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamMinElement.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamMinElement.cpp @@ -59,7 +59,7 @@ struct TestFunctorA { m_distancesView(myRowIndex) = resultDist; }); } -#if not defined KOKKOS_ENABLE_OPENMPTARGET +#ifndef KOKKOS_ENABLE_OPENMPTARGET else if (m_apiPick == 2) { using value_type = typename ViewType::value_type; auto it = @@ -169,7 +169,7 @@ void run_all_scenarios() { } TEST(std_algorithms_min_element_team_test, test) { -#if not defined KOKKOS_ENABLE_OPENMPTARGET +#ifndef KOKKOS_ENABLE_OPENMPTARGET run_all_scenarios(); run_all_scenarios(); run_all_scenarios(); diff --git a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamMinMaxElement.cpp b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamMinMaxElement.cpp index 17562a5572..51010fdff5 100644 --- a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamMinMaxElement.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamMinMaxElement.cpp @@ -66,7 +66,7 @@ struct TestFunctorA { m_distancesView(myRowIndex, 1) = resultDist2; }); } -#if not defined KOKKOS_ENABLE_OPENMPTARGET +#ifndef KOKKOS_ENABLE_OPENMPTARGET else if (m_apiPick == 2) { using value_type = typename ViewType::value_type; auto itPair = @@ -188,7 +188,7 @@ void run_all_scenarios() { } TEST(std_algorithms_minmax_element_team_test, test) { -#if not defined KOKKOS_ENABLE_OPENMPTARGET +#ifndef KOKKOS_ENABLE_OPENMPTARGET run_all_scenarios(); run_all_scenarios(); run_all_scenarios(); diff --git a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamReduce.cpp b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamReduce.cpp index 94c2a8f1f9..eb00d9e083 100644 --- a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamReduce.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamReduce.cpp @@ -16,7 +16,7 @@ #include -#if not defined KOKKOS_ENABLE_OPENMPTARGET +#ifndef KOKKOS_ENABLE_OPENMPTARGET namespace Test { namespace stdalgos { diff --git a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamTransformExclusiveScan.cpp b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamTransformExclusiveScan.cpp index 60fa369af1..1c43854381 100644 --- a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamTransformExclusiveScan.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamTransformExclusiveScan.cpp @@ -16,7 +16,7 @@ #include -#if not defined KOKKOS_ENABLE_OPENMPTARGET +#ifndef KOKKOS_ENABLE_OPENMPTARGET namespace Test { namespace stdalgos { diff --git a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamTransformInclusiveScan.cpp b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamTransformInclusiveScan.cpp index 10454d6551..0b0d798fd8 100644 --- a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamTransformInclusiveScan.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamTransformInclusiveScan.cpp @@ -16,7 +16,7 @@ #include -#if not defined KOKKOS_ENABLE_OPENMPTARGET +#ifndef KOKKOS_ENABLE_OPENMPTARGET namespace Test { namespace stdalgos { diff --git a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamTransformReduce.cpp b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamTransformReduce.cpp index b0a3241ec4..17ded226aa 100644 --- a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamTransformReduce.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamTransformReduce.cpp @@ -16,7 +16,7 @@ #include -#if not defined KOKKOS_ENABLE_OPENMPTARGET +#ifndef KOKKOS_ENABLE_OPENMPTARGET namespace Test { namespace stdalgos { diff --git a/lib/kokkos/appveyor.yml b/lib/kokkos/appveyor.yml index c0b6e9cab9..d0a5645ef7 100644 --- a/lib/kokkos/appveyor.yml +++ b/lib/kokkos/appveyor.yml @@ -5,6 +5,6 @@ build_script: - cmd: >- mkdir build && cd build && - cmake c:\projects\source -DKokkos_ENABLE_TESTS=ON -DCMAKE_CXX_FLAGS="/W0 /EHsc" -DKokkos_ENABLE_DEPRECATED_CODE_4=ON -DKokkos_ENABLE_DEPRECATION_WARNINGS=OFF && + cmake c:\projects\source -DKokkos_ENABLE_IMPL_MDSPAN=OFF -DKokkos_ENABLE_TESTS=ON -DCMAKE_CXX_FLAGS="/W0 /EHsc" -DKokkos_ENABLE_DEPRECATED_CODE_4=ON -DKokkos_ENABLE_DEPRECATION_WARNINGS=OFF && cmake --build . --target install && ctest -C Debug --output-on-failure diff --git a/lib/kokkos/benchmarks/CMakeLists.txt b/lib/kokkos/benchmarks/CMakeLists.txt index abf5028359..529ef393d9 100644 --- a/lib/kokkos/benchmarks/CMakeLists.txt +++ b/lib/kokkos/benchmarks/CMakeLists.txt @@ -4,7 +4,7 @@ KOKKOS_ADD_BENCHMARK_DIRECTORIES(gather) KOKKOS_ADD_BENCHMARK_DIRECTORIES(gups) KOKKOS_ADD_BENCHMARK_DIRECTORIES(launch_latency) KOKKOS_ADD_BENCHMARK_DIRECTORIES(stream) - +KOKKOS_ADD_BENCHMARK_DIRECTORIES(view_copy_constructor) #FIXME_OPENMPTARGET - These two benchmarks cause ICE. Commenting them for now but a deeper analysis on the cause and a possible fix will follow. IF(NOT Kokkos_ENABLE_OPENMPTARGET) KOKKOS_ADD_BENCHMARK_DIRECTORIES(policy_performance) diff --git a/lib/kokkos/benchmarks/view_copy_constructor/CMakeLists.txt b/lib/kokkos/benchmarks/view_copy_constructor/CMakeLists.txt new file mode 100644 index 0000000000..50a331b2b3 --- /dev/null +++ b/lib/kokkos/benchmarks/view_copy_constructor/CMakeLists.txt @@ -0,0 +1,4 @@ +KOKKOS_ADD_EXECUTABLE( + view_copy_constructor + SOURCES view_copy_constructor.cpp +) diff --git a/lib/kokkos/benchmarks/view_copy_constructor/Makefile b/lib/kokkos/benchmarks/view_copy_constructor/Makefile new file mode 100644 index 0000000000..70c6d517e0 --- /dev/null +++ b/lib/kokkos/benchmarks/view_copy_constructor/Makefile @@ -0,0 +1,46 @@ +KOKKOS_DEVICES=Serial +KOKKOS_ARCH = "" + + +MAKEFILE_PATH := $(subst Makefile,,$(abspath $(lastword $(MAKEFILE_LIST)))) + +ifndef KOKKOS_PATH + KOKKOS_PATH = $(MAKEFILE_PATH)../.. +endif + +SRC = $(wildcard $(MAKEFILE_PATH)*.cpp) +HEADERS = $(wildcard $(MAKEFILE_PATH)*.hpp) + +vpath %.cpp $(sort $(dir $(SRC))) + +default: build + echo "Start Build" + +CXX = clang++ +EXE = view_copy_constructor.exe + +CXXFLAGS ?= -Ofast +override CXXFLAGS += -I$(MAKEFILE_PATH) + +DEPFLAGS = -M +LINK = ${CXX} +LINKFLAGS = -Ofast +KOKKOS_CXX_STANDARD=c++20 + +OBJ = $(notdir $(SRC:.cpp=.o)) +LIB = + +include $(KOKKOS_PATH)/Makefile.kokkos + +build: $(EXE) + +$(EXE): $(OBJ) $(KOKKOS_LINK_DEPENDS) + $(LINK) $(KOKKOS_LDFLAGS) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE) + +clean: kokkos-clean + rm -f *.o view_copy_constructor.cuda view_copy_constructor.exe + +# Compilation rules + +%.o:%.cpp $(KOKKOS_CPP_DEPENDS) $(HEADERS) + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) $(EXTRA_INC) -c $< -o $(notdir $@) diff --git a/lib/kokkos/benchmarks/view_copy_constructor/view_copy_constructor.cpp b/lib/kokkos/benchmarks/view_copy_constructor/view_copy_constructor.cpp new file mode 100644 index 0000000000..63c49f09c0 --- /dev/null +++ b/lib/kokkos/benchmarks/view_copy_constructor/view_copy_constructor.cpp @@ -0,0 +1,310 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 4.0 +// Copyright (2022) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Part of Kokkos, under the Apache License v2.0 with LLVM Exceptions. +// See https://kokkos.org/LICENSE for license information. +// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception +// +//@HEADER + +// The function "test_view_collection" exposes the copy constructor +// and destructor overheads in Kokkos View objects +// Please see the lines marked by "NOTE". + +#include +#include +#include +#include +#include +#include +#include + +// NVIEWS is the number of Kokkos View objects in our ViewCollection object +// We have chosen a large value of 40 to make it easier to see performance +// differences when using the likelihood attribute +#define NVIEWS 40 + +class ViewCollection { + public: + Kokkos::View v1, v2, v3, v4, v5, v6, v7, v8, v9, v10, v11, v12, v13, + v14, v15, v16, v17, v18, v19, v20, v21, v22, v23, v24, v25, v26, v27, v28, + v29, v30, v31, v32, v33, v34, v35, v36, v37, v38, v39, v40; + double m_expected_sum; + double m_side_effect; + int m_N; + + ViewCollection(int N) + : v1("v1", N), + v2("v2", N), + v3("v3", N), + v4("v4", N), + v5("v5", N), + v6("v6", N), + v7("v7", N), + v8("v8", N), + v9("v9", N), + v10("v10", N), + v11("v11", N), + v12("v12", N), + v13("v13", N), + v14("v14", N), + v15("v15", N), + v16("v16", N), + v17("v17", N), + v18("v18", N), + v19("v19", N), + v20("v20", N), + v21("v21", N), + v22("v22", N), + v23("v23", N), + v24("v24", N), + v25("v25", N), + v26("v26", N), + v27("v27", N), + v28("v28", N), + v29("v29", N), + v30("v30", N), + v31("v31", N), + v32("v32", N), + v33("v33", N), + v34("v34", N), + v35("v35", N), + v36("v36", N), + v37("v37", N), + v38("v38", N), + v39("v39", N), + v40("v40", N), + m_expected_sum(N * NVIEWS), + m_side_effect(0.0), + m_N(N) { + for (int i = 0; i < N; ++i) { + v1(i) = 1; + v2(i) = 1; + v3(i) = 1; + v4(i) = 1; + v5(i) = 1; + v6(i) = 1; + v7(i) = 1; + v8(i) = 1; + v9(i) = 1; + v10(i) = 1; + v11(i) = 1; + v12(i) = 1; + v13(i) = 1; + v14(i) = 1; + v15(i) = 1; + v16(i) = 1; + v17(i) = 1; + v18(i) = 1; + v19(i) = 1; + v20(i) = 1; + v21(i) = 1; + v22(i) = 1; + v23(i) = 1; + v24(i) = 1; + v25(i) = 1; + v26(i) = 1; + v27(i) = 1; + v28(i) = 1; + v29(i) = 1; + v30(i) = 1; + v31(i) = 1; + v32(i) = 1; + v33(i) = 1; + v34(i) = 1; + v35(i) = 1; + v36(i) = 1; + v37(i) = 1; + v38(i) = 1; + v39(i) = 1; + v40(i) = 1; + } + } + +// The ADD_COPY_CONSTRUCTOR macro is helpful to compare time in the copy +// constructor between compilers. We have found that the GNU compiler +// is sometimes able to inline the default copy constructor. +#ifdef ADD_COPY_CONSTRUCTOR + __attribute__((noinline)) ViewCollection(const ViewCollection& other) + : v1(other.v1), + v2(other.v2), + v3(other.v3), + v4(other.v4), + v5(other.v5), + v6(other.v6), + v7(other.v7), + v8(other.v8), + v9(other.v9), + v10(other.v10), + v11(other.v11), + v12(other.v12), + v13(other.v13), + v14(other.v14), + v15(other.v15), + v16(other.v16), + v17(other.v17), + v18(other.v18), + v19(other.v19), + v20(other.v20), + v21(other.v21), + v22(other.v22), + v23(other.v23), + v24(other.v24), + v25(other.v25), + v26(other.v26), + v27(other.v27), + v28(other.v28), + v29(other.v29), + v30(other.v30), + v31(other.v31), + v32(other.v32), + v33(other.v33), + v34(other.v34), + v35(other.v35), + v36(other.v36), + v37(other.v37), + v38(other.v38), + v39(other.v39), + v40(other.v40), + m_expected_sum(other.m_expected_sum), + m_side_effect(other.m_side_effect), + m_N(other.m_N) {} +#endif + + KOKKOS_INLINE_FUNCTION + double sum_views(int ii, bool execute_kernel) { + double result = 0.0; + if (execute_kernel) { + // This code is only executed when using the command line option -k + // The computation references all Kokkos views. This may help our + // effort to stop compilers from optimizing away the Kokkos views + for (int i = 0; i < m_N; ++i) { + result += v1(i) + v2(i) + v3(i) + v4(i) + v5(i) + v6(i) + v7(i) + + v8(i) + v9(i) + v10(i) + v11(i) + v12(i) + v13(i) + v14(i) + + v15(i) + v16(i) + v17(i) + v18(i) + v19(i) + v20(i) + v21(i) + + v22(i) + v23(i) + v24(i) + v25(i) + v26(i) + v27(i) + v28(i) + + v29(i) + v30(i) + v31(i) + v32(i) + v33(i) + v34(i) + v35(i) + + v36(i) + v37(i) + v38(i) + v39(i) + v40(i); + } + } else { + result = m_expected_sum; + } + // This statement introduces a side effect that may help our effort to + // stop compilers from optimizing away the temporary ViewCollection object + m_side_effect = result * (ii + 1); + return result; + } +}; + +void test_view_collection_kk(int N, int num_iter, bool execute_kernel) { + ViewCollection view_collection(N); + + Kokkos::Timer view_collection_timer; + double max_value = 0.0; + // Max Reduction boilerplate code taken from slide 53 of + // kokkos-tutorials/LectureSeries/KokkosTutorial_02_ViewsAndSpaces.pdf + Kokkos::parallel_reduce( + "collection-reduction", num_iter, + KOKKOS_LAMBDA(int i, double& valueToUpdate) { + // NOTE: The following lines expose the Kokkos View overheads + ViewCollection tmp_view_collection = view_collection; + double my_value = tmp_view_collection.sum_views(i, execute_kernel); + if (my_value > valueToUpdate) valueToUpdate = my_value; + }, + Kokkos::Max(max_value)); + double view_collection_time = view_collection_timer.seconds(); + + bool success = std::fabs(max_value - N * NVIEWS) < 1.E-6; + std::cout << "View Time = " << view_collection_time << " seconds" + << std::endl; + if (success) { + std::cout << "Kokkos run:" << std::endl; + std::cout << "SUCCESS" << std::endl; + } else { + std::cout << "FAILURE" << std::endl; + } +} + +void test_view_collection_serial(int N, int num_iter, bool execute_kernel) { + ViewCollection view_collection(N); + + Kokkos::Timer view_collection_timer; + double max_value = 0.0; + // Max Reduction boilerplate code taken from slide 53 of + // kokkos-tutorials/LectureSeries/KokkosTutorial_02_ViewsAndSpaces.pdf + for (int i = 0; i < num_iter; ++i) { + // NOTE: The following lines expose the Kokkos View overheads + ViewCollection tmp_view_collection = view_collection; + double my_value = tmp_view_collection.sum_views(i, execute_kernel); + if (my_value > max_value) max_value = my_value; + } + double view_collection_time = view_collection_timer.seconds(); + + bool success = std::fabs(max_value - N * NVIEWS) < 1.E-6; + std::cout << "View Time 2 = " << view_collection_time << " seconds" + << std::endl; + if (success) { + std::cout << "Serial run:" << std::endl; + std::cout << "SUCCESS" << std::endl; + } else { + std::cout << "FAILURE" << std::endl; + } +} + +int main(int argc, char* argv[]) { + // The benchmark is only testing reference counting for views on host. +#if defined(KOKKOS_ENABLE_OPENMP) || defined(KOKKOS_ENABLE_SERIAL) || \ + defined(KOKKOS_ENABLE_THREADS) || defined(KOKKOS_ENABLE_HPX) + int N = 1; + int num_iter = 1 << 27; + bool execute_kernel = false; + + for (int i = 0; i < argc; i++) { + if ((strcmp(argv[i], "-N") == 0)) { + N = atoi(argv[++i]); + if (N < 1) { + std::cout << "Array extent must be >= 1" << std::endl; + exit(1); + } + } else if (strcmp(argv[i], "-i") == 0) { + num_iter = atoi(argv[++i]); + if (num_iter < 1) { + std::cout << "Number of iterations must be >= 1" << std::endl; + exit(1); + } + } else if (strcmp(argv[i], "-k") == 0) { + execute_kernel = true; + } else if ((strcmp(argv[i], "-h") == 0)) { + printf(" Options:\n"); + printf(" -N : Array extent\n"); + printf(" -i : Number of iterations\n"); + printf(" -k: Execute the summation kernel\n"); + printf(" -h: Print this message\n\n"); + exit(1); + } + } + + std::cout << "Array extent = " << N << std::endl; + std::cout << "Iterations = " << num_iter << std::endl; + std::cout << "Execute summation kernel = " << std::boolalpha << execute_kernel + << std::noboolalpha << std::endl; + + // Test inside a Kokkos kernel. + Kokkos::initialize(argc, argv); + { test_view_collection_kk(N, num_iter, execute_kernel); } + + // Test outside Kokkos kernel. + test_view_collection_serial(N, num_iter, execute_kernel); + + Kokkos::finalize(); +#endif + + return 0; +} diff --git a/lib/kokkos/bin/nvcc_wrapper b/lib/kokkos/bin/nvcc_wrapper index dbfef2267f..d58645f98a 100755 --- a/lib/kokkos/bin/nvcc_wrapper +++ b/lib/kokkos/bin/nvcc_wrapper @@ -233,7 +233,7 @@ do cuda_args="$cuda_args $1" ;; #Handle more known nvcc args - --extended-lambda|--expt-extended-lambda|--expt-relaxed-constexpr|--Wno-deprecated-gpu-targets|-Wno-deprecated-gpu-targets|-allow-unsupported-compiler|--allow-unsupported-compiler) + --extended-lambda|--expt-extended-lambda|--expt-relaxed-constexpr|--Wno-deprecated-gpu-targets|-Wno-deprecated-gpu-targets|-allow-unsupported-compiler|--allow-unsupported-compiler|--disable-warnings) cuda_args="$cuda_args $1" ;; #Handle known nvcc args that have an argument diff --git a/lib/kokkos/cmake/Dependencies.cmake b/lib/kokkos/cmake/Dependencies.cmake index 611c089b2e..fb1e73b579 100644 --- a/lib/kokkos/cmake/Dependencies.cmake +++ b/lib/kokkos/cmake/Dependencies.cmake @@ -1,6 +1,5 @@ TRIBITS_PACKAGE_DEFINE_DEPENDENCIES( LIB_OPTIONAL_TPLS Pthread CUDA HWLOC DLlib - TEST_OPTIONAL_TPLS CUSPARSE ) TRIBITS_TPL_TENTATIVELY_ENABLE(DLlib) diff --git a/lib/kokkos/cmake/KokkosConfigCommon.cmake.in b/lib/kokkos/cmake/KokkosConfigCommon.cmake.in index 8d5ef0de42..d3ac39ffa3 100644 --- a/lib/kokkos/cmake/KokkosConfigCommon.cmake.in +++ b/lib/kokkos/cmake/KokkosConfigCommon.cmake.in @@ -225,8 +225,13 @@ FUNCTION(kokkos_compilation) # if built w/o CUDA support, we want to basically make this a no-op SET(_Kokkos_ENABLE_CUDA @Kokkos_ENABLE_CUDA@) + + IF(CMAKE_VERSION VERSION_GREATER_EQUAL 3.17) + SET(MAYBE_CURRENT_INSTALLATION_ROOT "${CMAKE_CURRENT_FUNCTION_LIST_DIR}/../../..") + ENDIF() + # search relative first and then absolute - SET(_HINTS "${CMAKE_CURRENT_LIST_DIR}/../.." "@CMAKE_INSTALL_PREFIX@") + SET(_HINTS "${MAYBE_CURRENT_INSTALLATION_ROOT}" "@CMAKE_INSTALL_PREFIX@") # find kokkos_launch_compiler FIND_PROGRAM(Kokkos_COMPILE_LAUNCHER diff --git a/lib/kokkos/cmake/KokkosCore_config.h.in b/lib/kokkos/cmake/KokkosCore_config.h.in index 94f8fc4214..7997aa3707 100644 --- a/lib/kokkos/cmake/KokkosCore_config.h.in +++ b/lib/kokkos/cmake/KokkosCore_config.h.in @@ -52,6 +52,8 @@ #cmakedefine KOKKOS_OPT_RANGE_AGGRESSIVE_VECTORIZATION // deprecated #cmakedefine KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION #cmakedefine KOKKOS_ENABLE_IMPL_MDSPAN +#cmakedefine KOKKOS_ENABLE_IMPL_REF_COUNT_BRANCH_UNLIKELY +#cmakedefine KOKKOS_ENABLE_IMPL_VIEW_OF_VIEWS_DESTRUCTOR_PRECONDITION_VIOLATION_WORKAROUND #cmakedefine KOKKOS_ENABLE_ATOMICS_BYPASS /* TPL Settings */ @@ -65,6 +67,7 @@ #cmakedefine KOKKOS_ARCH_ARMV8_THUNDERX #cmakedefine KOKKOS_ARCH_ARMV81 #cmakedefine KOKKOS_ARCH_ARMV8_THUNDERX2 +#cmakedefine KOKKOS_ARCH_ARMV9_GRACE #cmakedefine KOKKOS_ARCH_A64FX #cmakedefine KOKKOS_ARCH_AVX #cmakedefine KOKKOS_ARCH_AVX2 @@ -116,7 +119,6 @@ #cmakedefine KOKKOS_ARCH_AMD_GFX942 #cmakedefine KOKKOS_ARCH_AMD_GFX1030 #cmakedefine KOKKOS_ARCH_AMD_GFX1100 -#cmakedefine KOKKOS_ARCH_AMD_GFX1103 #cmakedefine KOKKOS_ARCH_AMD_GPU #cmakedefine KOKKOS_ARCH_VEGA // deprecated #cmakedefine KOKKOS_ARCH_VEGA906 // deprecated diff --git a/lib/kokkos/cmake/Modules/FindTPLCUDA.cmake b/lib/kokkos/cmake/Modules/FindTPLCUDA.cmake index 5a62c530fc..445f4e93a5 100644 --- a/lib/kokkos/cmake/Modules/FindTPLCUDA.cmake +++ b/lib/kokkos/cmake/Modules/FindTPLCUDA.cmake @@ -7,37 +7,38 @@ IF (NOT CUDAToolkit_ROOT) ENDIF() ENDIF() -# FIXME CMake 3.28.4 creates more targets than we export -IF(CMAKE_VERSION VERSION_GREATER_EQUAL "3.17.0" AND CMAKE_VERSION VERSION_LESS "3.28.4") - find_package(CUDAToolkit) -ELSE() - include(${CMAKE_CURRENT_LIST_DIR}/CudaToolkit.cmake) +IF(KOKKOS_CXX_HOST_COMPILER_ID STREQUAL NVHPC AND CMAKE_VERSION VERSION_LESS "3.20.1") + MESSAGE(FATAL_ERROR "Using NVHPC as host compiler requires at least CMake 3.20.1") ENDIF() - -IF (TARGET CUDA::cudart) - SET(FOUND_CUDART TRUE) - KOKKOS_EXPORT_IMPORTED_TPL(CUDA::cudart) -ELSE() - SET(FOUND_CUDART FALSE) -ENDIF() - -IF (TARGET CUDA::cuda_driver) - SET(FOUND_CUDA_DRIVER TRUE) - KOKKOS_EXPORT_IMPORTED_TPL(CUDA::cuda_driver) -ELSE() - SET(FOUND_CUDA_DRIVER FALSE) -ENDIF() - -include(FindPackageHandleStandardArgs) -IF(KOKKOS_CXX_HOST_COMPILER_ID STREQUAL NVHPC) - SET(KOKKOS_CUDA_ERROR "Using NVHPC as host compiler requires at least CMake 3.20.1") -ELSE() - SET(KOKKOS_CUDA_ERROR DEFAULT_MSG) -ENDIF() -FIND_PACKAGE_HANDLE_STANDARD_ARGS(TPLCUDA ${KOKKOS_CUDA_ERROR} FOUND_CUDART FOUND_CUDA_DRIVER) -IF (FOUND_CUDA_DRIVER AND FOUND_CUDART) +IF(CMAKE_VERSION VERSION_GREATER_EQUAL "3.17.0") + find_package(CUDAToolkit REQUIRED) KOKKOS_CREATE_IMPORTED_TPL(CUDA INTERFACE LINK_LIBRARIES CUDA::cuda_driver CUDA::cudart ) + KOKKOS_EXPORT_CMAKE_TPL(CUDAToolkit REQUIRED) +ELSE() + include(${CMAKE_CURRENT_LIST_DIR}/CudaToolkit.cmake) + + IF (TARGET CUDA::cudart) + SET(FOUND_CUDART TRUE) + KOKKOS_EXPORT_IMPORTED_TPL(CUDA::cudart) + ELSE() + SET(FOUND_CUDART FALSE) + ENDIF() + + IF (TARGET CUDA::cuda_driver) + SET(FOUND_CUDA_DRIVER TRUE) + KOKKOS_EXPORT_IMPORTED_TPL(CUDA::cuda_driver) + ELSE() + SET(FOUND_CUDA_DRIVER FALSE) + ENDIF() + + include(FindPackageHandleStandardArgs) + FIND_PACKAGE_HANDLE_STANDARD_ARGS(TPLCUDA ${DEFAULT_MSG} FOUND_CUDART FOUND_CUDA_DRIVER) + IF (FOUND_CUDA_DRIVER AND FOUND_CUDART) + KOKKOS_CREATE_IMPORTED_TPL(CUDA INTERFACE + LINK_LIBRARIES CUDA::cuda_driver CUDA::cudart + ) + ENDIF() ENDIF() diff --git a/lib/kokkos/cmake/deps/CUDA.cmake b/lib/kokkos/cmake/deps/CUDA.cmake index 68bf5b3d57..5b6afd6151 100644 --- a/lib/kokkos/cmake/deps/CUDA.cmake +++ b/lib/kokkos/cmake/deps/CUDA.cmake @@ -35,7 +35,6 @@ IF(NOT _CUDA_FAILURE) GLOBAL_SET(TPL_CUDA_LIBRARY_DIRS) GLOBAL_SET(TPL_CUDA_INCLUDE_DIRS ${CUDA_TOOLKIT_INCLUDE}) GLOBAL_SET(TPL_CUDA_LIBRARIES ${CUDA_CUDART_LIBRARY} ${CUDA_cublas_LIBRARY} ${CUDA_cufft_LIBRARY}) - KOKKOS_CREATE_IMPORTED_TPL_LIBRARY(CUSPARSE) ELSE() SET(TPL_ENABLE_CUDA OFF) ENDIF() diff --git a/lib/kokkos/cmake/deps/CUSPARSE.cmake b/lib/kokkos/cmake/deps/CUSPARSE.cmake deleted file mode 100644 index b016971ab9..0000000000 --- a/lib/kokkos/cmake/deps/CUSPARSE.cmake +++ /dev/null @@ -1,26 +0,0 @@ -#@HEADER -# ************************************************************************ -# -# Kokkos v. 4.0 -# Copyright (2022) National Technology & Engineering -# Solutions of Sandia, LLC (NTESS). -# -# Under the terms of Contract DE-NA0003525 with NTESS, -# the U.S. Government retains certain rights in this software. -# -# Part of Kokkos, under the Apache License v2.0 with LLVM Exceptions. -# -# SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception -# -# ************************************************************************ -# @HEADER - -#include(${TRIBITS_DEPS_DIR}/CUDA.cmake) - -#IF (TPL_ENABLE_CUDA) -# GLOBAL_SET(TPL_CUSPARSE_LIBRARY_DIRS) -# GLOBAL_SET(TPL_CUSPARSE_INCLUDE_DIRS ${TPL_CUDA_INCLUDE_DIRS}) -# GLOBAL_SET(TPL_CUSPARSE_LIBRARIES ${CUDA_cusparse_LIBRARY}) -# KOKKOS_CREATE_IMPORTED_TPL_LIBRARY(CUSPARSE) -#ENDIF() - diff --git a/lib/kokkos/cmake/fake_tribits.cmake b/lib/kokkos/cmake/fake_tribits.cmake index 4c5331ec79..a18d2ac518 100644 --- a/lib/kokkos/cmake/fake_tribits.cmake +++ b/lib/kokkos/cmake/fake_tribits.cmake @@ -118,14 +118,6 @@ FUNCTION(KOKKOS_ADD_TEST) ENDIF() ENDFUNCTION() -FUNCTION(KOKKOS_ADD_ADVANCED_TEST) - if (KOKKOS_HAS_TRILINOS) - TRIBITS_ADD_ADVANCED_TEST(${ARGN}) - else() - # TODO Write this - endif() -ENDFUNCTION() - MACRO(KOKKOS_CREATE_IMPORTED_TPL_LIBRARY TPL_NAME) ADD_INTERFACE_LIBRARY(TPL_LIB_${TPL_NAME}) TARGET_LINK_LIBRARIES(TPL_LIB_${TPL_NAME} LINK_PUBLIC ${TPL_${TPL_NAME}_LIBRARIES}) diff --git a/lib/kokkos/cmake/kokkos_arch.cmake b/lib/kokkos/cmake/kokkos_arch.cmake index df11c76cc3..a581d9f945 100644 --- a/lib/kokkos/cmake/kokkos_arch.cmake +++ b/lib/kokkos/cmake/kokkos_arch.cmake @@ -28,6 +28,7 @@ KOKKOS_CHECK_DEPRECATED_OPTIONS( #------------------------------------------------------------------------------- SET(KOKKOS_ARCH_LIST) +include(CheckCXXCompilerFlag) KOKKOS_DEPRECATED_LIST(ARCH ARCH) @@ -49,6 +50,7 @@ DECLARE_AND_CHECK_HOST_ARCH(ARMV81 "ARMv8.1 Compatible CPU") DECLARE_AND_CHECK_HOST_ARCH(ARMV8_THUNDERX "ARMv8 Cavium ThunderX CPU") DECLARE_AND_CHECK_HOST_ARCH(ARMV8_THUNDERX2 "ARMv8 Cavium ThunderX2 CPU") DECLARE_AND_CHECK_HOST_ARCH(A64FX "ARMv8.2 with SVE Support") +DECLARE_AND_CHECK_HOST_ARCH(ARMV9_GRACE "ARMv9 NVIDIA Grace CPU") DECLARE_AND_CHECK_HOST_ARCH(SNB "Intel Sandy/Ivy Bridge CPUs") DECLARE_AND_CHECK_HOST_ARCH(HSW "Intel Haswell CPUs") DECLARE_AND_CHECK_HOST_ARCH(BDW "Intel Broadwell Xeon E-class CPUs") @@ -101,9 +103,9 @@ LIST(APPEND CORRESPONDING_AMD_FLAGS gfx90a gfx90a gfx908 gfx908) LIST(APPEND SUPPORTED_AMD_GPUS MI50/60 MI50/60) LIST(APPEND SUPPORTED_AMD_ARCHS VEGA906 AMD_GFX906) LIST(APPEND CORRESPONDING_AMD_FLAGS gfx906 gfx906) -LIST(APPEND SUPPORTED_AMD_GPUS PHOENIX RX7900XTX V620/W6800 V620/W6800) -LIST(APPEND SUPPORTED_AMD_ARCHS AMD_GFX1103 AMD_GFX1100 NAVI1030 AMD_GFX1030) -LIST(APPEND CORRESPONDING_AMD_FLAGS gfx1103 gfx1100 gfx1030 gfx1030) +LIST(APPEND SUPPORTED_AMD_GPUS RX7900XTX RX7900XTX V620/W6800 V620/W6800) +LIST(APPEND SUPPORTED_AMD_ARCHS NAVI1100 AMD_GFX1100 NAVI1030 AMD_GFX1030) +LIST(APPEND CORRESPONDING_AMD_FLAGS gfx1100 gfx1100 gfx1030 gfx1030) #FIXME CAN BE REPLACED WITH LIST_ZIP IN CMAKE 3.17 FOREACH(ARCH IN LISTS SUPPORTED_AMD_ARCHS) @@ -189,12 +191,6 @@ IF (KOKKOS_CXX_COMPILER_ID STREQUAL Clang) ELSEIF(CUDAToolkit_BIN_DIR) GLOBAL_APPEND(KOKKOS_CUDA_OPTIONS --cuda-path=${CUDAToolkit_BIN_DIR}/..) ENDIF() -ELSEIF (KOKKOS_CXX_COMPILER_ID STREQUAL NVHPC) - SET(CUDA_ARCH_FLAG "-gpu") - GLOBAL_APPEND(KOKKOS_CUDA_OPTIONS -cuda) - IF (KOKKOS_ENABLE_CUDA) # FIXME ideally unreachable when CUDA not enabled - GLOBAL_APPEND(KOKKOS_LINK_OPTIONS -cuda) - ENDIF() ELSEIF(KOKKOS_CXX_COMPILER_ID STREQUAL NVIDIA) SET(CUDA_ARCH_FLAG "-arch") ENDIF() @@ -209,6 +205,11 @@ ENDIF() #------------------------------- KOKKOS_HIP_OPTIONS --------------------------- +KOKKOS_OPTION(IMPL_AMDGPU_FLAGS "" STRING "Set compiler flags for AMD GPUs") +KOKKOS_OPTION(IMPL_AMDGPU_LINK "" STRING "Set linker flags for AMD GPUs") +MARK_AS_ADVANCED(Kokkos_IMPL_AMDGPU_FLAGS) +MARK_AS_ADVANCED(Kokkos_IMPL_AMDGPU_LINK) + #clear anything that might be in the cache GLOBAL_SET(KOKKOS_AMDGPU_OPTIONS) IF(KOKKOS_ENABLE_HIP) @@ -301,6 +302,20 @@ IF (KOKKOS_ARCH_A64FX) ) ENDIF() +IF (KOKKOS_ARCH_ARMV9_GRACE) + SET(KOKKOS_ARCH_ARM_NEON ON) + check_cxx_compiler_flag("-mcpu=neoverse-n2" COMPILER_SUPPORTS_NEOVERSE_N2) + check_cxx_compiler_flag("-msve-vector-bits=128" COMPILER_SUPPORTS_SVE_VECTOR_BITS) + IF (COMPILER_SUPPORTS_NEOVERSE_N2 AND COMPILER_SUPPORTS_SVE_VECTOR_BITS) + COMPILER_SPECIFIC_FLAGS( + COMPILER_ID KOKKOS_CXX_HOST_COMPILER_ID + DEFAULT -mcpu=neoverse-n2 -msve-vector-bits=128 + ) + ELSE() + MESSAGE(WARNING "Compiler does not support ARMv9 Grace architecture") + ENDIF() +ENDIF() + IF (KOKKOS_ARCH_ZEN) COMPILER_SPECIFIC_FLAGS( COMPILER_ID KOKKOS_CXX_HOST_COMPILER_ID @@ -535,17 +550,17 @@ IF (KOKKOS_CXX_HOST_COMPILER_ID STREQUAL NVHPC) SET(KOKKOS_ARCH_AVX512XEON OFF) ENDIF() +# FIXME_NVCC nvcc doesn't seem to support Arm Neon. +IF(KOKKOS_ARCH_ARM_NEON AND KOKKOS_CXX_COMPILER_ID STREQUAL NVIDIA) + UNSET(KOKKOS_ARCH_ARM_NEON) +ENDIF() + IF (NOT KOKKOS_COMPILE_LANGUAGE STREQUAL CUDA) IF (KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE) COMPILER_SPECIFIC_FLAGS( Clang -fcuda-rdc NVIDIA --relocatable-device-code=true - NVHPC -gpu=rdc ) - ELSEIF(KOKKOS_ENABLE_CUDA) - COMPILER_SPECIFIC_FLAGS( - NVHPC -gpu=nordc - ) ENDIF() ENDIF() @@ -571,7 +586,7 @@ IF (KOKKOS_ENABLE_HIP) COMPILER_SPECIFIC_FLAGS( DEFAULT -fgpu-rdc ) - IF (NOT KOKKOS_CXX_COMPILER_ID STREQUAL HIPCC) + IF (NOT KOKKOS_CXX_COMPILER_ID STREQUAL HIPCC AND NOT KOKKOS_IMPL_AMDGPU_FLAGS) COMPILER_SPECIFIC_LINK_OPTIONS( DEFAULT --hip-link ) @@ -654,15 +669,9 @@ FUNCTION(CHECK_CUDA_ARCH ARCH FLAG) IF(KOKKOS_ENABLE_COMPILE_AS_CMAKE_LANGUAGE) SET(CMAKE_CUDA_ARCHITECTURES ${KOKKOS_CUDA_ARCHITECTURES} PARENT_SCOPE) ELSE() - IF(KOKKOS_CXX_COMPILER_ID STREQUAL NVHPC) - STRING(REPLACE "sm_" "cc" NVHPC_CUDA_ARCH ${FLAG}) - GLOBAL_APPEND(KOKKOS_CUDA_OPTIONS "${CUDA_ARCH_FLAG}=${NVHPC_CUDA_ARCH}") - GLOBAL_APPEND(KOKKOS_LINK_OPTIONS "${CUDA_ARCH_FLAG}=${NVHPC_CUDA_ARCH}") - ELSE() - GLOBAL_APPEND(KOKKOS_CUDA_OPTIONS "${CUDA_ARCH_FLAG}=${FLAG}") - IF(KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE OR KOKKOS_CXX_COMPILER_ID STREQUAL NVIDIA) - GLOBAL_APPEND(KOKKOS_LINK_OPTIONS "${CUDA_ARCH_FLAG}=${FLAG}") - ENDIF() + GLOBAL_APPEND(KOKKOS_CUDA_OPTIONS "${CUDA_ARCH_FLAG}=${FLAG}") + IF(KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE OR KOKKOS_CXX_COMPILER_ID STREQUAL NVIDIA) + GLOBAL_APPEND(KOKKOS_LINK_OPTIONS "${CUDA_ARCH_FLAG}=${FLAG}") ENDIF() ENDIF() ENDIF() @@ -704,14 +713,16 @@ FUNCTION(CHECK_AMDGPU_ARCH ARCH FLAG) MESSAGE(WARNING "Given AMD GPU architecture ${ARCH}, but Kokkos_ENABLE_HIP, Kokkos_ENABLE_SYCL, Kokkos_ENABLE_OPENACC, and Kokkos_ENABLE_OPENMPTARGET are OFF. Option will be ignored.") UNSET(KOKKOS_ARCH_${ARCH} PARENT_SCOPE) ELSE() - IF(KOKKOS_ENABLE_HIP) - SET(KOKKOS_HIP_ARCHITECTURES ${FLAG} PARENT_SCOPE) - ENDIF() - SET(KOKKOS_AMDGPU_ARCH_FLAG ${FLAG} PARENT_SCOPE) - GLOBAL_APPEND(KOKKOS_AMDGPU_OPTIONS "${AMDGPU_ARCH_FLAG}=${FLAG}") - IF(KOKKOS_ENABLE_HIP_RELOCATABLE_DEVICE_CODE) - GLOBAL_APPEND(KOKKOS_LINK_OPTIONS "${AMDGPU_ARCH_FLAG}=${FLAG}") - ENDIF() + IF(KOKKOS_ENABLE_HIP) + SET(KOKKOS_HIP_ARCHITECTURES ${FLAG} PARENT_SCOPE) + ENDIF() + IF(NOT KOKKOS_IMPL_AMDGPU_FLAGS) + SET(KOKKOS_AMDGPU_ARCH_FLAG ${FLAG} PARENT_SCOPE) + GLOBAL_APPEND(KOKKOS_AMDGPU_OPTIONS "${AMDGPU_ARCH_FLAG}=${FLAG}") + ENDIF() + IF(KOKKOS_ENABLE_HIP_RELOCATABLE_DEVICE_CODE) + GLOBAL_APPEND(KOKKOS_LINK_OPTIONS "${AMDGPU_ARCH_FLAG}=${FLAG}") + ENDIF() ENDIF() ENDIF() ENDFUNCTION() @@ -724,6 +735,15 @@ FOREACH(ARCH IN LISTS SUPPORTED_AMD_ARCHS) CHECK_AMDGPU_ARCH(${ARCH} ${FLAG}) ENDFOREACH() +IF(KOKKOS_IMPL_AMDGPU_FLAGS) + IF (NOT AMDGPU_ARCH_ALREADY_SPECIFIED) + MESSAGE(FATAL_ERROR "When IMPL_AMDGPU_FLAGS is set the architecture autodectection is disabled. " + "Please explicitly set the GPU architecture.") + ENDIF() + GLOBAL_APPEND(KOKKOS_AMDGPU_OPTIONS "${KOKKOS_IMPL_AMDGPU_FLAGS}") + GLOBAL_APPEND(KOKKOS_LINK_OPTIONS "${KOKKOS_IMPL_AMDGPU_LINK}") +ENDIF() + MACRO(SET_AND_CHECK_AMD_ARCH ARCH FLAG) KOKKOS_SET_OPTION(ARCH_${ARCH} ON) CHECK_AMDGPU_ARCH(${ARCH} ${FLAG}) @@ -984,7 +1004,7 @@ IF (KOKKOS_ARCH_HOPPER90) ENDIF() #HIP detection of gpu arch -IF(KOKKOS_ENABLE_HIP AND NOT AMDGPU_ARCH_ALREADY_SPECIFIED) +IF(KOKKOS_ENABLE_HIP AND NOT AMDGPU_ARCH_ALREADY_SPECIFIED AND NOT KOKKOS_IMPL_AMDGPU_FLAGS) FIND_PROGRAM(ROCM_ENUMERATOR rocm_agent_enumerator) IF(NOT ROCM_ENUMERATOR) MESSAGE(FATAL_ERROR "Autodetection of AMD GPU architecture not possible as " diff --git a/lib/kokkos/cmake/kokkos_compiler_id.cmake b/lib/kokkos/cmake/kokkos_compiler_id.cmake index 9135ca2b41..e8bfadb64e 100644 --- a/lib/kokkos/cmake/kokkos_compiler_id.cmake +++ b/lib/kokkos/cmake/kokkos_compiler_id.cmake @@ -42,12 +42,8 @@ IF(Kokkos_ENABLE_CUDA) # If launcher was found and nvcc_wrapper was not specified as # compiler and `CMAKE_CXX_COMPILIER_LAUNCHER` is not set, set to use launcher. # Will ensure CMAKE_CXX_COMPILER is replaced by nvcc_wrapper - IF(Kokkos_COMPILE_LAUNCHER AND NOT INTERNAL_HAVE_COMPILER_NVCC AND NOT KOKKOS_CXX_COMPILER_ID STREQUAL Clang - AND NOT (Kokkos_ENABLE_IMPL_NVHPC_AS_DEVICE_COMPILER AND KOKKOS_CXX_COMPILER_ID STREQUAL NVHPC)) + IF(Kokkos_COMPILE_LAUNCHER AND NOT INTERNAL_HAVE_COMPILER_NVCC AND NOT KOKKOS_CXX_COMPILER_ID STREQUAL Clang) IF(CMAKE_CXX_COMPILER_LAUNCHER) - IF(KOKKOS_CXX_COMPILER_ID STREQUAL NVHPC) - MESSAGE(STATUS "Using nvc++ as device compiler requires Kokkos_ENABLE_IMPL_NVHPC_AS_DEVICE_COMPILER=ON!") - ENDIF() MESSAGE(FATAL_ERROR "Cannot use CMAKE_CXX_COMPILER_LAUNCHER if the CMAKE_CXX_COMPILER is not able to compile CUDA code, i.e. nvcc_wrapper or clang++!") ENDIF() # the first argument to launcher is always the C++ compiler defined by cmake @@ -149,56 +145,85 @@ IF(KOKKOS_CXX_COMPILER_ID STREQUAL Fujitsu) ENDIF() # Enforce the minimum compilers supported by Kokkos. -SET(KOKKOS_MESSAGE_TEXT "Compiler not supported by Kokkos. Required compiler versions:") -SET(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n Clang(CPU) 8.0.0 or higher") -SET(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n Clang(CUDA) 10.0.0 or higher") -SET(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n Clang(OpenMPTarget) 15.0.0 or higher") -SET(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n GCC 8.2.0 or higher") -SET(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n Intel 19.0.5 or higher") -SET(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n IntelLLVM(CPU) 2021.1.1 or higher") -SET(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n IntelLLVM(SYCL) 2023.0.0 or higher") -SET(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n NVCC 11.0.0 or higher") -SET(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n HIPCC 5.2.0 or higher") -SET(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n NVHPC/PGI 22.3 or higher") -SET(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n MSVC 19.29 or higher") -SET(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n XL/XLClang not supported") +IF(NOT CMAKE_CXX_STANDARD) + SET(CMAKE_CXX_STANDARD 17) +ENDIF() +IF(CMAKE_CXX_STANDARD EQUAL 17) + SET(KOKKOS_CLANG_CPU_MINIMUM 8.0.0) + SET(KOKKOS_CLANG_CUDA_MINIMUM 10.0.0) + SET(KOKKOS_CLANG_OPENMPTARGET_MINIMUM 15.0.0) + SET(KOKKOS_GCC_MINIMUM 8.2.0) + SET(KOKKOS_INTEL_MINIMUM 19.0.5) + SET(KOKKOS_INTEL_LLVM_CPU_MINIMUM 2021.1.1) + SET(KOKKOS_INTEL_LLVM_SYCL_MINIMUM 2023.0.0) + SET(KOKKOS_NVCC_MINIMUM 11.0.0) + SET(KOKKOS_HIPCC_MINIMUM 5.2.0) + SET(KOKKOS_NVHPC_MINIMUM 22.3) + SET(KOKKOS_MSVC_MINIMUM 19.29) +ELSE() + SET(KOKKOS_CLANG_CPU_MINIMUM 14.0.0) + SET(KOKKOS_CLANG_CUDA_MINIMUM 14.0.0) + SET(KOKKOS_CLANG_OPENMPTARGET_MINIMUM 15.0.0) + SET(KOKKOS_GCC_MINIMUM 10.1.0) + SET(KOKKOS_INTEL_MINIMUM "not supported") + SET(KOKKOS_INTEL_LLVM_CPU_MINIMUM 2022.0.0) + SET(KOKKOS_INTEL_LLVM_SYCL_MINIMUM 2023.0.0) + SET(KOKKOS_NVCC_MINIMUM 12.0.0) + SET(KOKKOS_HIPCC_MINIMUM 5.2.0) + SET(KOKKOS_NVHPC_MINIMUM 22.3) + SET(KOKKOS_MSVC_MINIMUM 19.30) +ENDIF() + +SET(KOKKOS_MESSAGE_TEXT "Compiler not supported by Kokkos for C++${CMAKE_CXX_STANDARD}. Required minimum compiler versions:") +SET(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n Clang(CPU) ${KOKKOS_CLANG_CPU_MINIMUM}") +SET(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n Clang(CUDA) ${KOKKOS_CLANG_CUDA_MINIMUM}") +SET(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n Clang(OpenMPTarget) ${KOKKOS_CLANG_OPENMPTARGET_MINIMUM}") +SET(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n GCC ${KOKKOS_GCC_MINIMUM}") +SET(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n Intel ${KOKKOS_INTEL_MINIMUM}") +SET(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n IntelLLVM(CPU) ${KOKKOS_INTEL_LLVM_CPU_MINIMUM}") +SET(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n IntelLLVM(SYCL) ${KOKKOS_INTEL_LLVM_SYCL_MINIMUM}") +SET(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n NVCC ${KOKKOS_NVCC_MINIMUM}") +SET(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n HIPCC ${KOKKOS_HIPCC_MINIMUM}") +SET(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n NVHPC/PGI ${KOKKOS_NVHPC_MINIMUM}") +SET(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n MSVC ${KOKKOS_MSVC_MINIMUM}") +SET(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\n XL/XLClang not supported") SET(KOKKOS_MESSAGE_TEXT "${KOKKOS_MESSAGE_TEXT}\nCompiler: ${KOKKOS_CXX_COMPILER_ID} ${KOKKOS_CXX_COMPILER_VERSION}\n") IF(KOKKOS_CXX_COMPILER_ID STREQUAL Clang AND NOT Kokkos_ENABLE_CUDA) - IF(KOKKOS_CXX_COMPILER_VERSION VERSION_LESS 8.0.0) + IF(KOKKOS_CXX_COMPILER_VERSION VERSION_LESS ${KOKKOS_CLANG_CPU_MINIMUM}) MESSAGE(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}") ENDIF() ELSEIF(KOKKOS_CXX_COMPILER_ID STREQUAL Clang AND Kokkos_ENABLE_CUDA) - IF(KOKKOS_CXX_COMPILER_VERSION VERSION_LESS 10.0.0) + IF(KOKKOS_CXX_COMPILER_VERSION VERSION_LESS ${KOKKOS_CLANG_CUDA_MINIMUM}) MESSAGE(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}") ENDIF() ELSEIF(KOKKOS_CXX_COMPILER_ID STREQUAL GNU) - IF(KOKKOS_CXX_COMPILER_VERSION VERSION_LESS 8.2.0) + IF(KOKKOS_CXX_COMPILER_VERSION VERSION_LESS ${KOKKOS_GCC_MINIMUM}) MESSAGE(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}") ENDIF() ELSEIF(KOKKOS_CXX_COMPILER_ID STREQUAL Intel) - IF(KOKKOS_CXX_COMPILER_VERSION VERSION_LESS 19.0.5) + IF((NOT CMAKE_CXX_STANDARD EQUAL 17) OR (KOKKOS_CXX_COMPILER_VERSION VERSION_LESS ${KOKKOS_INTEL_MINIMUM})) MESSAGE(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}") ENDIF() ELSEIF(KOKKOS_CXX_COMPILER_ID STREQUAL IntelLLVM AND NOT Kokkos_ENABLE_SYCL) - IF(KOKKOS_CXX_COMPILER_VERSION VERSION_LESS 2021.1.1) + IF(KOKKOS_CXX_COMPILER_VERSION VERSION_LESS ${KOKKOS_INTEL_LLVM_CPU_MINIMUM}) MESSAGE(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}") ENDIF() ELSEIF(KOKKOS_CXX_COMPILER_ID STREQUAL IntelLLVM AND Kokkos_ENABLE_SYCL) - IF(KOKKOS_CXX_COMPILER_VERSION VERSION_LESS 2023.0.0) + IF(KOKKOS_CXX_COMPILER_VERSION VERSION_LESS ${KOKKOS_INTEL_LLVM_SYCL_MINIMUM}) MESSAGE(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}") ENDIF() ELSEIF(KOKKOS_CXX_COMPILER_ID STREQUAL NVIDIA) - IF(KOKKOS_CXX_COMPILER_VERSION VERSION_LESS 11.0.0) + IF(KOKKOS_CXX_COMPILER_VERSION VERSION_LESS ${KOKKOS_NVCC_MINIMUM}) MESSAGE(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}") ENDIF() SET(CMAKE_CXX_EXTENSIONS OFF CACHE BOOL "Kokkos turns off CXX extensions" FORCE) ELSEIF(KOKKOS_CXX_COMPILER_ID STREQUAL HIPCC) - IF(KOKKOS_CXX_COMPILER_VERSION VERSION_LESS 5.2.0) + IF(KOKKOS_CXX_COMPILER_VERSION VERSION_LESS ${KOKKOS_HIPCC_MINIMUM}) MESSAGE(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}") ENDIF() ELSEIF(KOKKOS_CXX_COMPILER_ID STREQUAL PGI OR KOKKOS_CXX_COMPILER_ID STREQUAL NVHPC) - IF(KOKKOS_CXX_COMPILER_VERSION VERSION_LESS 22.3) + IF(KOKKOS_CXX_COMPILER_VERSION VERSION_LESS ${KOKKOS_NVHPC_MINIMUM}) MESSAGE(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}") ENDIF() # Treat PGI internally as NVHPC to simplify handling both compilers. @@ -206,13 +231,13 @@ ELSEIF(KOKKOS_CXX_COMPILER_ID STREQUAL PGI OR KOKKOS_CXX_COMPILER_ID STREQUAL NV # backward-compatible to pgc++. SET(KOKKOS_CXX_COMPILER_ID NVHPC CACHE STRING INTERNAL FORCE) ELSEIF(KOKKOS_CXX_COMPILER_ID STREQUAL "MSVC") - IF(KOKKOS_CXX_COMPILER_VERSION VERSION_LESS 19.29) + IF(KOKKOS_CXX_COMPILER_VERSION VERSION_LESS ${KOKKOS_MSVC_MINIMUM}) MESSAGE(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}") ENDIF() ELSEIF(KOKKOS_CXX_COMPILER_ID STREQUAL XL OR KOKKOS_CXX_COMPILER_ID STREQUAL XLClang) MESSAGE(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}") ELSEIF(KOKKOS_CXX_COMPILER_ID STREQUAL Clang AND Kokkos_ENABLE_OPENMPTARGET) - IF(KOKKOS_CXX_COMPILER_VERSION VERSION_LESS 15.0.0) + IF(KOKKOS_CXX_COMPILER_VERSION VERSION_LESS KOKKOS_CLANG_OPENMPTARGET_MINIMUM) MESSAGE(FATAL_ERROR "${KOKKOS_MESSAGE_TEXT}") ENDIF() ENDIF() diff --git a/lib/kokkos/cmake/kokkos_enable_options.cmake b/lib/kokkos/cmake/kokkos_enable_options.cmake index 32788e7aa0..b900c4a232 100644 --- a/lib/kokkos/cmake/kokkos_enable_options.cmake +++ b/lib/kokkos/cmake/kokkos_enable_options.cmake @@ -75,8 +75,12 @@ KOKKOS_ENABLE_OPTION(IMPL_HIP_UNIFIED_MEMORY OFF "Whether to leverage unified me # This option will go away eventually, but allows fallback to old implementation when needed. KOKKOS_ENABLE_OPTION(DESUL_ATOMICS_EXTERNAL OFF "Whether to use an external desul installation") KOKKOS_ENABLE_OPTION(ATOMICS_BYPASS OFF "**NOT RECOMMENDED** Whether to make atomics non-atomic for non-threaded MPI-only use cases") +KOKKOS_ENABLE_OPTION(IMPL_REF_COUNT_BRANCH_UNLIKELY ON "Whether to use the C++20 `[[unlikely]]` attribute in the view reference counting") +mark_as_advanced(Kokkos_ENABLE_IMPL_REF_COUNT_BRANCH_UNLIKELY) +KOKKOS_ENABLE_OPTION(IMPL_VIEW_OF_VIEWS_DESTRUCTOR_PRECONDITION_VIOLATION_WORKAROUND OFF "Whether to enable a workaround for invalid use of View of Views that causes program hang on destruction.") +mark_as_advanced(Kokkos_ENABLE_IMPL_VIEW_OF_VIEWS_DESTRUCTOR_PRECONDITION_VIOLATION_WORKAROUND) -KOKKOS_ENABLE_OPTION(IMPL_MDSPAN OFF "Whether to enable experimental mdspan support") +KOKKOS_ENABLE_OPTION(IMPL_MDSPAN ON "Whether to enable experimental mdspan support") KOKKOS_ENABLE_OPTION(MDSPAN_EXTERNAL OFF BOOL "Whether to use an external version of mdspan") KOKKOS_ENABLE_OPTION(IMPL_SKIP_COMPILER_MDSPAN ON BOOL "Whether to use an internal version of mdspan even if the compiler supports mdspan") mark_as_advanced(Kokkos_ENABLE_IMPL_MDSPAN) diff --git a/lib/kokkos/cmake/kokkos_functions.cmake b/lib/kokkos/cmake/kokkos_functions.cmake index 9dab1ca00e..d1f1e0d7a7 100644 --- a/lib/kokkos/cmake/kokkos_functions.cmake +++ b/lib/kokkos/cmake/kokkos_functions.cmake @@ -709,7 +709,12 @@ MACRO(kokkos_find_imported NAME) ENDIF() IF (NOT TPL_LIBRARY_SUFFIXES) - SET(TPL_LIBRARY_SUFFIXES lib lib64) + SET(TPL_LIBRARY_SUFFIXES lib) + IF(KOKKOS_IMPL_32BIT) + LIST(APPEND TPL_LIBRARY_SUFFIXES lib32) + ELSE() + LIST(APPEND TPL_LIBRARY_SUFFIXES lib64) + ENDIF() ENDIF() SET(${NAME}_INCLUDE_DIRS) diff --git a/lib/kokkos/cmake/kokkos_test_cxx_std.cmake b/lib/kokkos/cmake/kokkos_test_cxx_std.cmake index b075a3e36b..5b45674e05 100644 --- a/lib/kokkos/cmake/kokkos_test_cxx_std.cmake +++ b/lib/kokkos/cmake/kokkos_test_cxx_std.cmake @@ -124,12 +124,8 @@ IF(KOKKOS_ENABLE_CUDA) ELSEIF(CMAKE_CXX_EXTENSIONS) MESSAGE(FATAL_ERROR "Compiling CUDA code with clang doesn't support C++ extensions. Set -DCMAKE_CXX_EXTENSIONS=OFF") ENDIF() - ELSEIF(NOT KOKKOS_CXX_COMPILER_ID STREQUAL NVIDIA AND NOT (Kokkos_ENABLE_IMPL_NVHPC_AS_DEVICE_COMPILER AND KOKKOS_CXX_COMPILER_ID STREQUAL NVHPC)) - IF(KOKKOS_CXX_COMPILER_ID STREQUAL NVHPC) - MESSAGE(FATAL_ERROR "Invalid compiler for CUDA. To allow nvc++ as Cuda compiler, Kokkos_ENABLE_IMPL_NVHPC_AS_DEVICE_COMPILER=ON must be set!") - ELSE() - MESSAGE(FATAL_ERROR "Invalid compiler for CUDA. The compiler must be nvcc_wrapper or Clang or NVC++ or use kokkos_launch_compiler, but compiler ID was ${KOKKOS_CXX_COMPILER_ID}") - ENDIF() + ELSEIF(NOT KOKKOS_CXX_COMPILER_ID STREQUAL NVIDIA) + MESSAGE(FATAL_ERROR "Invalid compiler for CUDA. The compiler must be nvcc_wrapper or Clang or use kokkos_launch_compiler, but compiler ID was ${KOKKOS_CXX_COMPILER_ID}") ENDIF() ENDIF() diff --git a/lib/kokkos/cmake/kokkos_tpls.cmake b/lib/kokkos/cmake/kokkos_tpls.cmake index 6ef3b79bde..cda9e0d600 100644 --- a/lib/kokkos/cmake/kokkos_tpls.cmake +++ b/lib/kokkos/cmake/kokkos_tpls.cmake @@ -103,13 +103,19 @@ if (Kokkos_ENABLE_IMPL_MDSPAN AND Kokkos_ENABLE_MDSPAN_EXTERNAL) endif() IF (Kokkos_ENABLE_OPENMP) - find_package(OpenMP REQUIRED) + find_package(OpenMP REQUIRED COMPONENTS CXX) # FIXME_TRILINOS Trilinos doesn't allow for Kokkos to use find_dependency # so we just append the flags here instead of linking with the OpenMP target. IF(KOKKOS_HAS_TRILINOS) COMPILER_SPECIFIC_FLAGS(DEFAULT ${OpenMP_CXX_FLAGS}) ELSE() - KOKKOS_EXPORT_CMAKE_TPL(OpenMP REQUIRED) + KOKKOS_EXPORT_CMAKE_TPL(OpenMP REQUIRED COMPONENTS CXX) + ENDIF() + IF(Kokkos_ENABLE_HIP AND KOKKOS_COMPILE_LANGUAGE STREQUAL HIP) + GLOBAL_APPEND(KOKKOS_AMDGPU_OPTIONS ${OpenMP_CXX_FLAGS}) + ENDIF() + IF(Kokkos_ENABLE_CUDA AND KOKKOS_COMPILE_LANGUAGE STREQUAL CUDA) + GLOBAL_APPEND(KOKKOS_CUDA_OPTIONS -Xcompiler ${OpenMP_CXX_FLAGS}) ENDIF() ENDIF() diff --git a/lib/kokkos/cmake/kokkos_tribits.cmake b/lib/kokkos/cmake/kokkos_tribits.cmake index 060a7a8472..6da543a2c8 100644 --- a/lib/kokkos/cmake/kokkos_tribits.cmake +++ b/lib/kokkos/cmake/kokkos_tribits.cmake @@ -160,6 +160,12 @@ FUNCTION(KOKKOS_ADD_EXECUTABLE_AND_TEST ROOT_NAME) ) ENDIF() ENDIF() + # We noticed problems with -fvisibility=hidden for inline static variables + # if Kokkos was built as shared library. + IF(BUILD_SHARED_LIBS) + SET_PROPERTY(TARGET ${PACKAGE_NAME}_${ROOT_NAME} PROPERTY VISIBILITY_INLINES_HIDDEN ON) + SET_PROPERTY(TARGET ${PACKAGE_NAME}_${ROOT_NAME} PROPERTY CXX_VISIBILITY_PRESET hidden) + ENDIF() ENDFUNCTION() FUNCTION(KOKKOS_SET_EXE_PROPERTY ROOT_NAME) @@ -241,34 +247,6 @@ MACRO(KOKKOS_CONFIGURE_CORE) KOKKOS_CONFIG_HEADER( KokkosCore_Config_HeaderSet.in KokkosCore_Config_FwdBackend.hpp "KOKKOS_FWD" "fwd/Kokkos_Fwd" "${KOKKOS_ENABLED_DEVICES}") KOKKOS_CONFIG_HEADER( KokkosCore_Config_HeaderSet.in KokkosCore_Config_SetupBackend.hpp "KOKKOS_SETUP" "setup/Kokkos_Setup" "${DEVICE_SETUP_LIST}") KOKKOS_CONFIG_HEADER( KokkosCore_Config_HeaderSet.in KokkosCore_Config_DeclareBackend.hpp "KOKKOS_DECLARE" "decl/Kokkos_Declare" "${KOKKOS_ENABLED_DEVICES}") - SET(_DEFAULT_HOST_MEMSPACE "::Kokkos::HostSpace") - KOKKOS_OPTION(DEFAULT_DEVICE_MEMORY_SPACE "" STRING "Override default device memory space") - KOKKOS_OPTION(DEFAULT_HOST_MEMORY_SPACE "" STRING "Override default host memory space") - KOKKOS_OPTION(DEFAULT_DEVICE_EXECUTION_SPACE "" STRING "Override default device execution space") - KOKKOS_OPTION(DEFAULT_HOST_PARALLEL_EXECUTION_SPACE "" STRING "Override default host parallel execution space") - IF (NOT Kokkos_DEFAULT_DEVICE_EXECUTION_SPACE STREQUAL "") - SET(_DEVICE_PARALLEL ${Kokkos_DEFAULT_DEVICE_EXECUTION_SPACE}) - MESSAGE(STATUS "Override default device execution space: ${_DEVICE_PARALLEL}") - SET(KOKKOS_DEVICE_SPACE_ACTIVE ON) - ELSE() - IF (_DEVICE_PARALLEL STREQUAL "NoTypeDefined") - SET(KOKKOS_DEVICE_SPACE_ACTIVE OFF) - ELSE() - SET(KOKKOS_DEVICE_SPACE_ACTIVE ON) - ENDIF() - ENDIF() - IF (NOT Kokkos_DEFAULT_HOST_PARALLEL_EXECUTION_SPACE STREQUAL "") - SET(_HOST_PARALLEL ${Kokkos_DEFAULT_HOST_PARALLEL_EXECUTION_SPACE}) - MESSAGE(STATUS "Override default host parallel execution space: ${_HOST_PARALLEL}") - SET(KOKKOS_HOSTPARALLEL_SPACE_ACTIVE ON) - ELSE() - IF (_HOST_PARALLEL STREQUAL "NoTypeDefined") - SET(KOKKOS_HOSTPARALLEL_SPACE_ACTIVE OFF) - ELSE() - SET(KOKKOS_HOSTPARALLEL_SPACE_ACTIVE ON) - ENDIF() - ENDIF() - #We are ready to configure the header CONFIGURE_FILE(cmake/KokkosCore_config.h.in KokkosCore_config.h @ONLY) ENDMACRO() @@ -484,15 +462,10 @@ ENDFUNCTION() FUNCTION(KOKKOS_LIB_INCLUDE_DIRECTORIES TARGET) - IF(KOKKOS_HAS_TRILINOS) - #ignore the target, tribits doesn't do anything directly with targets - TRIBITS_INCLUDE_DIRECTORIES(${ARGN}) - ELSE() #append to a list for later - KOKKOS_LIB_TYPE(${TARGET} INCTYPE) - FOREACH(DIR ${ARGN}) - TARGET_INCLUDE_DIRECTORIES(${TARGET} ${INCTYPE} $) - ENDFOREACH() - ENDIF() + KOKKOS_LIB_TYPE(${TARGET} INCTYPE) + FOREACH(DIR ${ARGN}) + TARGET_INCLUDE_DIRECTORIES(${TARGET} ${INCTYPE} $) + ENDFOREACH() ENDFUNCTION() FUNCTION(KOKKOS_LIB_COMPILE_OPTIONS TARGET) diff --git a/lib/kokkos/cmake/tpls/FindTPLCUSPARSE.cmake b/lib/kokkos/cmake/tpls/FindTPLCUSPARSE.cmake deleted file mode 100644 index 4709f8002b..0000000000 --- a/lib/kokkos/cmake/tpls/FindTPLCUSPARSE.cmake +++ /dev/null @@ -1,26 +0,0 @@ -#@HEADER -# ************************************************************************ -# -# Kokkos v. 4.0 -# Copyright (2022) National Technology & Engineering -# Solutions of Sandia, LLC (NTESS). -# -# Under the terms of Contract DE-NA0003525 with NTESS, -# the U.S. Government retains certain rights in this software. -# -# Part of Kokkos, under the Apache License v2.0 with LLVM Exceptions. -# -# SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception -# -#@HEADER - -# Check for CUDA support - -IF (NOT TPL_ENABLE_CUDA) - MESSAGE(FATAL_ERROR "\nCUSPARSE requires CUDA") -ELSE() - GLOBAL_SET(TPL_CUSPARSE_LIBRARY_DIRS) - GLOBAL_SET(TPL_CUSPARSE_INCLUDE_DIRS ${TPL_CUDA_INCLUDE_DIRS}) - GLOBAL_SET(TPL_CUSPARSE_LIBRARIES ${CUDA_cusparse_LIBRARY}) -ENDIF() - diff --git a/lib/kokkos/containers/src/Kokkos_DualView.hpp b/lib/kokkos/containers/src/Kokkos_DualView.hpp index e821570a8d..a37a2bdceb 100644 --- a/lib/kokkos/containers/src/Kokkos_DualView.hpp +++ b/lib/kokkos/containers/src/Kokkos_DualView.hpp @@ -944,13 +944,13 @@ class DualView : public ViewTraits { if (sizeMismatch) { ::Kokkos::realloc(arg_prop, d_view, n0, n1, n2, n3, n4, n5, n6, n7); - if (alloc_prop_input::initialize) { + if constexpr (alloc_prop_input::initialize) { h_view = create_mirror_view(typename t_host::memory_space(), d_view); } else { h_view = create_mirror_view(Kokkos::WithoutInitializing, typename t_host::memory_space(), d_view); } - } else if (alloc_prop_input::initialize) { + } else if constexpr (alloc_prop_input::initialize) { if constexpr (alloc_prop_input::has_execution_space) { const auto& exec_space = Impl::get_property(arg_prop); @@ -1038,12 +1038,10 @@ class DualView : public ViewTraits { /* Resize on Device */ if (sizeMismatch) { ::Kokkos::resize(properties, d_view, n0, n1, n2, n3, n4, n5, n6, n7); - if (alloc_prop_input::initialize) { - h_view = create_mirror_view(typename t_host::memory_space(), d_view); - } else { - h_view = create_mirror_view(Kokkos::WithoutInitializing, - typename t_host::memory_space(), d_view); - } + // this part of the lambda was relocated in a method as it contains a + // `if constexpr`. In some cases, both branches were evaluated + // leading to a compile error + resync_host(properties); /* Mark Device copy as modified */ ++modified_flags(1); @@ -1054,13 +1052,10 @@ class DualView : public ViewTraits { /* Resize on Host */ if (sizeMismatch) { ::Kokkos::resize(properties, h_view, n0, n1, n2, n3, n4, n5, n6, n7); - if (alloc_prop_input::initialize) { - d_view = create_mirror_view(typename t_dev::memory_space(), h_view); - - } else { - d_view = create_mirror_view(Kokkos::WithoutInitializing, - typename t_dev::memory_space(), h_view); - } + // this part of the lambda was relocated in a method as it contains a + // `if constexpr`. In some cases, both branches were evaluated + // leading to a compile error + resync_device(properties); /* Mark Host copy as modified */ ++modified_flags(0); @@ -1099,6 +1094,39 @@ class DualView : public ViewTraits { } } + private: + // resync host mirror from device + // this code was relocated from a lambda as it contains a `if constexpr`. + // In some cases, both branches were evaluated, leading to a compile error + template + inline void resync_host(Impl::ViewCtorProp const&) { + using alloc_prop_input = Impl::ViewCtorProp; + + if constexpr (alloc_prop_input::initialize) { + h_view = create_mirror_view(typename t_host::memory_space(), d_view); + } else { + h_view = create_mirror_view(Kokkos::WithoutInitializing, + typename t_host::memory_space(), d_view); + } + } + + // resync device mirror from host + // this code was relocated from a lambda as it contains a `if constexpr` + // In some cases, both branches were evaluated leading to a compile error + template + inline void resync_device(Impl::ViewCtorProp const&) { + using alloc_prop_input = Impl::ViewCtorProp; + + if constexpr (alloc_prop_input::initialize) { + d_view = create_mirror_view(typename t_dev::memory_space(), h_view); + + } else { + d_view = create_mirror_view(Kokkos::WithoutInitializing, + typename t_dev::memory_space(), h_view); + } + } + + public: void resize(const size_t n0 = KOKKOS_IMPL_CTOR_DEFAULT_ARG, const size_t n1 = KOKKOS_IMPL_CTOR_DEFAULT_ARG, const size_t n2 = KOKKOS_IMPL_CTOR_DEFAULT_ARG, diff --git a/lib/kokkos/containers/src/Kokkos_DynRankView.hpp b/lib/kokkos/containers/src/Kokkos_DynRankView.hpp index 5fa59f1b7c..5f7fcaf69e 100644 --- a/lib/kokkos/containers/src/Kokkos_DynRankView.hpp +++ b/lib/kokkos/containers/src/Kokkos_DynRankView.hpp @@ -1657,8 +1657,7 @@ KOKKOS_FUNCTION auto as_view_of_rank_n( if constexpr (std::is_same_v || std::is_same_v || - std::is_same_v || - is_layouttiled::value) { + std::is_same_v) { for (int i = N; i < 7; ++i) layout.dimension[i] = KOKKOS_IMPL_CTOR_DEFAULT_ARG; } @@ -1933,254 +1932,155 @@ struct MirrorDRVType { } // namespace Impl namespace Impl { + +// create a mirror +// private interface that accepts arbitrary view constructor args passed by a +// view_alloc template -inline typename DynRankView::HostMirror create_mirror( - const DynRankView& src, - const Impl::ViewCtorProp& arg_prop, - std::enable_if_t::has_memory_space>* = - nullptr) { - using src_type = DynRankView; - using dst_type = typename src_type::HostMirror; - - using alloc_prop_input = Impl::ViewCtorProp; - - static_assert( - !alloc_prop_input::has_label, - "The view constructor arguments passed to Kokkos::create_mirror " - "must not include a label!"); - static_assert( - !alloc_prop_input::has_pointer, - "The view constructor arguments passed to Kokkos::create_mirror must " - "not include a pointer!"); - static_assert( - !alloc_prop_input::allow_padding, - "The view constructor arguments passed to Kokkos::create_mirror must " - "not explicitly allow padding!"); +inline auto create_mirror(const DynRankView& src, + const Impl::ViewCtorProp& arg_prop) { + check_view_ctor_args_create_mirror(); auto prop_copy = Impl::with_properties_if_unset( arg_prop, std::string(src.label()).append("_mirror")); - return dst_type(prop_copy, Impl::reconstructLayout(src.layout(), src.rank())); -} + if constexpr (Impl::ViewCtorProp::has_memory_space) { + using dst_type = typename Impl::MirrorDRVType< + typename Impl::ViewCtorProp::memory_space, T, + P...>::view_type; -template -inline auto create_mirror( - const DynRankView& src, - const Impl::ViewCtorProp& arg_prop, - std::enable_if_t::has_memory_space>* = - nullptr) { - using dst_type = typename Impl::MirrorDRVType< - typename Impl::ViewCtorProp::memory_space, T, - P...>::view_type; + return dst_type(prop_copy, + Impl::reconstructLayout(src.layout(), src.rank())); + } else { + using src_type = DynRankView; + using dst_type = typename src_type::HostMirror; - using alloc_prop_input = Impl::ViewCtorProp; - - static_assert( - !alloc_prop_input::has_label, - "The view constructor arguments passed to Kokkos::create_mirror " - "must not include a label!"); - static_assert( - !alloc_prop_input::has_pointer, - "The view constructor arguments passed to Kokkos::create_mirror must " - "not include a pointer!"); - static_assert( - !alloc_prop_input::allow_padding, - "The view constructor arguments passed to Kokkos::create_mirror must " - "not explicitly allow padding!"); - - auto prop_copy = Impl::with_properties_if_unset( - arg_prop, std::string(src.label()).append("_mirror")); - - return dst_type(prop_copy, Impl::reconstructLayout(src.layout(), src.rank())); + return dst_type(prop_copy, + Impl::reconstructLayout(src.layout(), src.rank())); + } +#if defined(KOKKOS_COMPILER_INTEL) || \ + (defined(KOKKOS_COMPILER_NVCC) && KOKKOS_COMPILER_NVCC >= 1130 && \ + !defined(KOKKOS_COMPILER_MSVC)) + __builtin_unreachable(); +#endif } } // namespace Impl -// Create a mirror in host space -template -inline typename DynRankView::HostMirror create_mirror( - const DynRankView& src, - std::enable_if_t::specialize, - void>::value>* = nullptr) { - return Impl::create_mirror(src, Kokkos::Impl::ViewCtorProp<>{}); +// public interface +template ::specialize>>> +inline auto create_mirror(const DynRankView& src) { + return Impl::create_mirror(src, Kokkos::view_alloc()); } -template -inline typename DynRankView::HostMirror create_mirror( - Kokkos::Impl::WithoutInitializing_t wi, const DynRankView& src, - std::enable_if_t::specialize, - void>::value>* = nullptr) { +// public interface that accepts a without initializing flag +template ::specialize>>> +inline auto create_mirror(Kokkos::Impl::WithoutInitializing_t wi, + const DynRankView& src) { return Impl::create_mirror(src, Kokkos::view_alloc(wi)); } -template -inline typename DynRankView::HostMirror create_mirror( - const Impl::ViewCtorProp& arg_prop, - const DynRankView& src, - std::enable_if_t< - std::is_void::specialize>::value && - !Impl::ViewCtorProp::has_memory_space>* = nullptr) { - return Impl::create_mirror(src, arg_prop); -} - -// Create a mirror in a new space +// public interface that accepts a space template ::value && - std::is_void::specialize>::value>> -typename Impl::MirrorDRVType::view_type create_mirror( - const Space&, const Kokkos::DynRankView& src) { + std::is_void_v::specialize>>> +auto create_mirror(const Space&, const Kokkos::DynRankView& src) { return Impl::create_mirror( src, Kokkos::view_alloc(typename Space::memory_space{})); } -template -typename Impl::MirrorDRVType::view_type create_mirror( - Kokkos::Impl::WithoutInitializing_t wi, const Space&, - const Kokkos::DynRankView& src, - std::enable_if_t::specialize, - void>::value>* = nullptr) { +// public interface that accepts a space and a without initializing flag +template ::value && + std::is_void_v::specialize>>> +auto create_mirror(Kokkos::Impl::WithoutInitializing_t wi, const Space&, + const Kokkos::DynRankView& src) { return Impl::create_mirror( src, Kokkos::view_alloc(wi, typename Space::memory_space{})); } -template -inline auto create_mirror( - const Impl::ViewCtorProp& arg_prop, - const DynRankView& src, - std::enable_if_t< - std::is_void::specialize>::value && - Impl::ViewCtorProp::has_memory_space>* = nullptr) { - using ReturnType = typename Impl::MirrorDRVType< - typename Impl::ViewCtorProp::memory_space, T, - P...>::view_type; - return ReturnType{Impl::create_mirror(src, arg_prop)}; +// public interface that accepts arbitrary view constructor args passed by a +// view_alloc +template ::specialize>>> +inline auto create_mirror(const Impl::ViewCtorProp& arg_prop, + const DynRankView& src) { + return Impl::create_mirror(src, arg_prop); } namespace Impl { -template -inline std::enable_if_t< - !Impl::ViewCtorProp::has_memory_space && - std::is_same< - typename DynRankView::memory_space, - typename DynRankView::HostMirror::memory_space>::value && - std::is_same< - typename DynRankView::data_type, - typename DynRankView::HostMirror::data_type>::value, - typename DynRankView::HostMirror> -create_mirror_view(const DynRankView& src, - const typename Impl::ViewCtorProp&) { - return src; -} +// create a mirror view +// private interface that accepts arbitrary view constructor args passed by a +// view_alloc template -inline std::enable_if_t< - !Impl::ViewCtorProp::has_memory_space && - !(std::is_same< - typename DynRankView::memory_space, - typename DynRankView::HostMirror::memory_space>::value && - std::is_same< - typename DynRankView::data_type, - typename DynRankView::HostMirror::data_type>::value), - typename DynRankView::HostMirror> -create_mirror_view( +inline auto create_mirror_view( const DynRankView& src, - const typename Impl::ViewCtorProp& arg_prop) { - return Kokkos::Impl::create_mirror(src, arg_prop); + [[maybe_unused]] const typename Impl::ViewCtorProp& + arg_prop) { + if constexpr (!Impl::ViewCtorProp::has_memory_space) { + if constexpr (std::is_same::memory_space, + typename DynRankView< + T, P...>::HostMirror::memory_space>::value && + std::is_same::data_type, + typename DynRankView< + T, P...>::HostMirror::data_type>::value) { + return typename DynRankView::HostMirror(src); + } else { + return Kokkos::Impl::choose_create_mirror(src, arg_prop); + } + } else { + if constexpr (Impl::MirrorDRViewType::memory_space, + T, P...>::is_same_memspace) { + return typename Impl::MirrorDRViewType< + typename Impl::ViewCtorProp::memory_space, T, + P...>::view_type(src); + } else { + return Kokkos::Impl::choose_create_mirror(src, arg_prop); + } + } +#if defined(KOKKOS_COMPILER_INTEL) || \ + (defined(KOKKOS_COMPILER_NVCC) && KOKKOS_COMPILER_NVCC >= 1130 && \ + !defined(KOKKOS_COMPILER_MSVC)) + __builtin_unreachable(); +#endif } -template ::has_memory_space>> -inline std::enable_if_t< - Kokkos::is_space< - typename Impl::ViewCtorProp::memory_space>::value && - Impl::MirrorDRViewType< - typename Impl::ViewCtorProp::memory_space, T, - P...>::is_same_memspace, - typename Impl::MirrorDRViewType< - typename Impl::ViewCtorProp::memory_space, T, - P...>::view_type> -create_mirror_view(const Kokkos::DynRankView& src, - const typename Impl::ViewCtorProp&) { - return src; -} - -template ::has_memory_space>> -inline std::enable_if_t< - Kokkos::is_space< - typename Impl::ViewCtorProp::memory_space>::value && - !Impl::MirrorDRViewType< - typename Impl::ViewCtorProp::memory_space, T, - P...>::is_same_memspace, - typename Impl::MirrorDRViewType< - typename Impl::ViewCtorProp::memory_space, T, - P...>::view_type> -create_mirror_view( - const Kokkos::DynRankView& src, - const typename Impl::ViewCtorProp& arg_prop) { - return Kokkos::Impl::create_mirror(src, arg_prop); -} } // namespace Impl -// Create a mirror view in host space +// public interface template -inline std::enable_if_t< - (std::is_same< - typename DynRankView::memory_space, - typename DynRankView::HostMirror::memory_space>::value && - std::is_same::data_type, - typename DynRankView::HostMirror::data_type>::value), - typename DynRankView::HostMirror> -create_mirror_view(const Kokkos::DynRankView& src) { - return src; -} - -template -inline std::enable_if_t< - !(std::is_same< - typename DynRankView::memory_space, - typename DynRankView::HostMirror::memory_space>::value && - std::is_same< - typename DynRankView::data_type, - typename DynRankView::HostMirror::data_type>::value), - typename DynRankView::HostMirror> -create_mirror_view(const Kokkos::DynRankView& src) { - return Kokkos::create_mirror(src); +inline auto create_mirror_view(const Kokkos::DynRankView& src) { + return Impl::create_mirror_view(src, Kokkos::view_alloc()); } +// public interface that accepts a without initializing flag template inline auto create_mirror_view(Kokkos::Impl::WithoutInitializing_t wi, const DynRankView& src) { return Impl::create_mirror_view(src, Kokkos::view_alloc(wi)); } -// Create a mirror view in a new space -// FIXME_C++17 Improve SFINAE here. +// public interface that accepts a space template ::value>> -inline typename Impl::MirrorDRViewType::view_type -create_mirror_view( - const Space&, const Kokkos::DynRankView& src, - std::enable_if_t< - Impl::MirrorDRViewType::is_same_memspace>* = nullptr) { - return src; +inline auto create_mirror_view(const Space&, + const Kokkos::DynRankView& src) { + return Impl::create_mirror_view( + src, Kokkos::view_alloc(typename Space::memory_space())); } -// FIXME_C++17 Improve SFINAE here. +// public interface that accepts a space and a without initializing flag template ::value>> -inline typename Impl::MirrorDRViewType::view_type -create_mirror_view( - const Space& space, const Kokkos::DynRankView& src, - std::enable_if_t< - !Impl::MirrorDRViewType::is_same_memspace>* = nullptr) { - return Kokkos::create_mirror(space, src); -} - -template + typename Enable = std::enable_if_t::value>> inline auto create_mirror_view(Kokkos::Impl::WithoutInitializing_t wi, const Space&, const Kokkos::DynRankView& src) { @@ -2188,6 +2088,8 @@ inline auto create_mirror_view(Kokkos::Impl::WithoutInitializing_t wi, src, Kokkos::view_alloc(typename Space::memory_space{}, wi)); } +// public interface that accepts arbitrary view constructor args passed by a +// view_alloc template inline auto create_mirror_view( const typename Impl::ViewCtorProp& arg_prop, @@ -2195,75 +2097,51 @@ inline auto create_mirror_view( return Impl::create_mirror_view(src, arg_prop); } -template +// create a mirror view and deep copy it +// public interface that accepts arbitrary view constructor args passed by a +// view_alloc +template ::specialize>::value>> auto create_mirror_view_and_copy( - const Impl::ViewCtorProp&, - const Kokkos::DynRankView& src, - std::enable_if_t< - std::is_void::specialize>::value && - Impl::MirrorDRViewType< - typename Impl::ViewCtorProp::memory_space, T, - P...>::is_same_memspace>* = nullptr) { + [[maybe_unused]] const Impl::ViewCtorProp& arg_prop, + const Kokkos::DynRankView& src) { using alloc_prop_input = Impl::ViewCtorProp; - static_assert( - alloc_prop_input::has_memory_space, - "The view constructor arguments passed to " - "Kokkos::create_mirror_view_and_copy must include a memory space!"); - static_assert(!alloc_prop_input::has_pointer, - "The view constructor arguments passed to " - "Kokkos::create_mirror_view_and_copy must " - "not include a pointer!"); - static_assert(!alloc_prop_input::allow_padding, - "The view constructor arguments passed to " - "Kokkos::create_mirror_view_and_copy must " - "not explicitly allow padding!"); - // same behavior as deep_copy(src, src) - if (!alloc_prop_input::has_execution_space) - fence( - "Kokkos::create_mirror_view_and_copy: fence before returning src view"); - return src; -} + Impl::check_view_ctor_args_create_mirror_view_and_copy(); -template -auto create_mirror_view_and_copy( - const Impl::ViewCtorProp& arg_prop, - const Kokkos::DynRankView& src, - std::enable_if_t< - std::is_void::specialize>::value && - !Impl::MirrorDRViewType< - typename Impl::ViewCtorProp::memory_space, T, - P...>::is_same_memspace>* = nullptr) { - using alloc_prop_input = Impl::ViewCtorProp; - static_assert( - alloc_prop_input::has_memory_space, - "The view constructor arguments passed to " - "Kokkos::create_mirror_view_and_copy must include a memory space!"); - static_assert(!alloc_prop_input::has_pointer, - "The view constructor arguments passed to " - "Kokkos::create_mirror_view_and_copy must " - "not include a pointer!"); - static_assert(!alloc_prop_input::allow_padding, - "The view constructor arguments passed to " - "Kokkos::create_mirror_view_and_copy must " - "not explicitly allow padding!"); - using Space = typename alloc_prop_input::memory_space; - using Mirror = typename Impl::MirrorDRViewType::view_type; + if constexpr (Impl::MirrorDRViewType< + typename Impl::ViewCtorProp::memory_space, + T, P...>::is_same_memspace) { + // same behavior as deep_copy(src, src) + if constexpr (!alloc_prop_input::has_execution_space) + fence( + "Kokkos::create_mirror_view_and_copy: fence before returning src " + "view"); + return src; + } else { + using Space = typename alloc_prop_input::memory_space; + using Mirror = typename Impl::MirrorDRViewType::view_type; - auto arg_prop_copy = Impl::with_properties_if_unset( - arg_prop, std::string{}, WithoutInitializing, - typename Space::execution_space{}); + auto arg_prop_copy = Impl::with_properties_if_unset( + arg_prop, std::string{}, WithoutInitializing, + typename Space::execution_space{}); - std::string& label = Impl::get_property(arg_prop_copy); - if (label.empty()) label = src.label(); - auto mirror = typename Mirror::non_const_type{ - arg_prop_copy, Impl::reconstructLayout(src.layout(), src.rank())}; - if constexpr (alloc_prop_input::has_execution_space) { - deep_copy(Impl::get_property(arg_prop_copy), - mirror, src); - } else - deep_copy(mirror, src); - return mirror; + std::string& label = Impl::get_property(arg_prop_copy); + if (label.empty()) label = src.label(); + auto mirror = typename Mirror::non_const_type{ + arg_prop_copy, Impl::reconstructLayout(src.layout(), src.rank())}; + if constexpr (alloc_prop_input::has_execution_space) { + deep_copy(Impl::get_property(arg_prop_copy), + mirror, src); + } else + deep_copy(mirror, src); + return mirror; + } +#if defined(KOKKOS_COMPILER_NVCC) && KOKKOS_COMPILER_NVCC >= 1130 && \ + !defined(KOKKOS_COMPILER_MSVC) + __builtin_unreachable(); +#endif } template diff --git a/lib/kokkos/containers/src/Kokkos_DynamicView.hpp b/lib/kokkos/containers/src/Kokkos_DynamicView.hpp index 12885edbae..a4b74e246e 100644 --- a/lib/kokkos/containers/src/Kokkos_DynamicView.hpp +++ b/lib/kokkos/containers/src/Kokkos_DynamicView.hpp @@ -590,96 +590,81 @@ struct MirrorDynamicViewType { } // namespace Impl namespace Impl { -template -inline auto create_mirror( - const Kokkos::Experimental::DynamicView& src, - const Impl::ViewCtorProp& arg_prop, - std::enable_if_t::has_memory_space>* = - nullptr) { - using alloc_prop_input = Impl::ViewCtorProp; - static_assert( - !alloc_prop_input::has_label, - "The view constructor arguments passed to Kokkos::create_mirror " - "must not include a label!"); - static_assert( - !alloc_prop_input::has_pointer, - "The view constructor arguments passed to Kokkos::create_mirror must " - "not include a pointer!"); - static_assert( - !alloc_prop_input::allow_padding, - "The view constructor arguments passed to Kokkos::create_mirror must " - "not explicitly allow padding!"); +// create a mirror +// private interface that accepts arbitrary view constructor args passed by a +// view_alloc +template +inline auto create_mirror(const Kokkos::Experimental::DynamicView& src, + const Impl::ViewCtorProp& arg_prop) { + using alloc_prop_input = Impl::ViewCtorProp; + check_view_ctor_args_create_mirror(); auto prop_copy = Impl::with_properties_if_unset( arg_prop, std::string(src.label()).append("_mirror")); - auto ret = typename Kokkos::Experimental::DynamicView::HostMirror( - prop_copy, src.chunk_size(), src.chunk_max() * src.chunk_size()); + if constexpr (Impl::ViewCtorProp::has_memory_space) { + using MemorySpace = typename alloc_prop_input::memory_space; - ret.resize_serial(src.extent(0)); + auto ret = typename Kokkos::Impl::MirrorDynamicViewType< + MemorySpace, T, P...>::view_type(prop_copy, src.chunk_size(), + src.chunk_max() * src.chunk_size()); - return ret; + ret.resize_serial(src.extent(0)); + + return ret; + } else { + auto ret = typename Kokkos::Experimental::DynamicView::HostMirror( + prop_copy, src.chunk_size(), src.chunk_max() * src.chunk_size()); + + ret.resize_serial(src.extent(0)); + + return ret; + } +#if defined(KOKKOS_COMPILER_INTEL) || \ + (defined(KOKKOS_COMPILER_NVCC) && KOKKOS_COMPILER_NVCC >= 1130 && \ + !defined(KOKKOS_COMPILER_MSVC)) + __builtin_unreachable(); +#endif } -template -inline auto create_mirror( - const Kokkos::Experimental::DynamicView& src, - const Impl::ViewCtorProp& arg_prop, - std::enable_if_t::has_memory_space>* = - nullptr) { - using alloc_prop_input = Impl::ViewCtorProp; - - static_assert( - !alloc_prop_input::has_label, - "The view constructor arguments passed to Kokkos::create_mirror " - "must not include a label!"); - static_assert( - !alloc_prop_input::has_pointer, - "The view constructor arguments passed to Kokkos::create_mirror must " - "not include a pointer!"); - static_assert( - !alloc_prop_input::allow_padding, - "The view constructor arguments passed to Kokkos::create_mirror must " - "not explicitly allow padding!"); - - using MemorySpace = typename alloc_prop_input::memory_space; - auto prop_copy = Impl::with_properties_if_unset( - arg_prop, std::string(src.label()).append("_mirror")); - - auto ret = typename Kokkos::Impl::MirrorDynamicViewType< - MemorySpace, T, P...>::view_type(prop_copy, src.chunk_size(), - src.chunk_max() * src.chunk_size()); - - ret.resize_serial(src.extent(0)); - - return ret; -} } // namespace Impl -// Create a mirror in host space -template +// public interface +template ::specialize>>> inline auto create_mirror( const Kokkos::Experimental::DynamicView& src) { return Impl::create_mirror(src, Impl::ViewCtorProp<>{}); } -template +// public interface that accepts a without initializing flag +template ::specialize>>> inline auto create_mirror( Kokkos::Impl::WithoutInitializing_t wi, const Kokkos::Experimental::DynamicView& src) { return Impl::create_mirror(src, Kokkos::view_alloc(wi)); } -// Create a mirror in a new space -template +// public interface that accepts a space +template ::value && + std::is_void_v::specialize>>> inline auto create_mirror( const Space&, const Kokkos::Experimental::DynamicView& src) { return Impl::create_mirror( src, Kokkos::view_alloc(typename Space::memory_space{})); } -template +// public interface that accepts a space and a without initializing flag +template ::value && + std::is_void_v::specialize>>> typename Kokkos::Impl::MirrorDynamicViewType::view_type create_mirror(Kokkos::Impl::WithoutInitializing_t wi, const Space&, const Kokkos::Experimental::DynamicView& src) { @@ -687,7 +672,11 @@ create_mirror(Kokkos::Impl::WithoutInitializing_t wi, const Space&, src, Kokkos::view_alloc(wi, typename Space::memory_space{})); } -template +// public interface that accepts arbitrary view constructor args passed by a +// view_alloc +template ::specialize>>> inline auto create_mirror( const Impl::ViewCtorProp& arg_prop, const Kokkos::Experimental::DynamicView& src) { @@ -696,76 +685,56 @@ inline auto create_mirror( namespace Impl { +// create a mirror view +// private interface that accepts arbitrary view constructor args passed by a +// view_alloc template -inline std::enable_if_t< - !Impl::ViewCtorProp::has_memory_space && - (std::is_same< - typename Kokkos::Experimental::DynamicView::memory_space, - typename Kokkos::Experimental::DynamicView< - T, P...>::HostMirror::memory_space>::value && - std::is_same< - typename Kokkos::Experimental::DynamicView::data_type, - typename Kokkos::Experimental::DynamicView< - T, P...>::HostMirror::data_type>::value), - typename Kokkos::Experimental::DynamicView::HostMirror> -create_mirror_view(const Kokkos::Experimental::DynamicView& src, - const Impl::ViewCtorProp&) { - return src; +inline auto create_mirror_view( + const Kokkos::Experimental::DynamicView& src, + [[maybe_unused]] const Impl::ViewCtorProp& arg_prop) { + if constexpr (!Impl::ViewCtorProp::has_memory_space) { + if constexpr (std::is_same::memory_space, + typename Kokkos::Experimental::DynamicView< + T, P...>::HostMirror::memory_space>::value && + std::is_same::data_type, + typename Kokkos::Experimental::DynamicView< + T, P...>::HostMirror::data_type>::value) { + return + typename Kokkos::Experimental::DynamicView::HostMirror(src); + } else { + return Kokkos::Impl::choose_create_mirror(src, arg_prop); + } + } else { + if constexpr (Impl::MirrorDynamicViewType< + typename Impl::ViewCtorProp< + ViewCtorArgs...>::memory_space, + T, P...>::is_same_memspace) { + return typename Impl::MirrorDynamicViewType< + typename Impl::ViewCtorProp::memory_space, T, + P...>::view_type(src); + } else { + return Kokkos::Impl::choose_create_mirror(src, arg_prop); + } + } +#if defined(KOKKOS_COMPILER_INTEL) || \ + (defined(KOKKOS_COMPILER_NVCC) && KOKKOS_COMPILER_NVCC >= 1130 && \ + !defined(KOKKOS_COMPILER_MSVC)) + __builtin_unreachable(); +#endif } -template -inline std::enable_if_t< - !Impl::ViewCtorProp::has_memory_space && - !(std::is_same< - typename Kokkos::Experimental::DynamicView::memory_space, - typename Kokkos::Experimental::DynamicView< - T, P...>::HostMirror::memory_space>::value && - std::is_same< - typename Kokkos::Experimental::DynamicView::data_type, - typename Kokkos::Experimental::DynamicView< - T, P...>::HostMirror::data_type>::value), - typename Kokkos::Experimental::DynamicView::HostMirror> -create_mirror_view(const Kokkos::Experimental::DynamicView& src, - const Impl::ViewCtorProp& arg_prop) { - return Kokkos::create_mirror(arg_prop, src); -} - -template ::has_memory_space>> -std::enable_if_t::memory_space, - T, P...>::is_same_memspace, - typename Impl::MirrorDynamicViewType< - typename Impl::ViewCtorProp::memory_space, - T, P...>::view_type> -create_mirror_view(const Kokkos::Experimental::DynamicView& src, - const Impl::ViewCtorProp&) { - return src; -} - -template ::has_memory_space>> -std::enable_if_t::memory_space, - T, P...>::is_same_memspace, - typename Impl::MirrorDynamicViewType< - typename Impl::ViewCtorProp::memory_space, - T, P...>::view_type> -create_mirror_view(const Kokkos::Experimental::DynamicView& src, - const Impl::ViewCtorProp& arg_prop) { - return Kokkos::Impl::create_mirror(src, arg_prop); -} } // namespace Impl -// Create a mirror view in host space +// public interface template inline auto create_mirror_view( const typename Kokkos::Experimental::DynamicView& src) { return Impl::create_mirror_view(src, Impl::ViewCtorProp<>{}); } +// public interface that accepts a without initializing flag template inline auto create_mirror_view( Kokkos::Impl::WithoutInitializing_t wi, @@ -773,15 +742,18 @@ inline auto create_mirror_view( return Impl::create_mirror_view(src, Kokkos::view_alloc(wi)); } -// Create a mirror in a new space -template +// public interface that accepts a space +template ::value>> inline auto create_mirror_view( const Space&, const Kokkos::Experimental::DynamicView& src) { return Impl::create_mirror_view(src, view_alloc(typename Space::memory_space{})); } -template +// public interface that accepts a space and a without initializing flag +template ::value>> inline auto create_mirror_view( Kokkos::Impl::WithoutInitializing_t wi, const Space&, const Kokkos::Experimental::DynamicView& src) { @@ -789,6 +761,8 @@ inline auto create_mirror_view( src, Kokkos::view_alloc(wi, typename Space::memory_space{})); } +// public interface that accepts arbitrary view constructor args passed by a +// view_alloc template inline auto create_mirror_view( const Impl::ViewCtorProp& arg_prop, @@ -985,80 +959,57 @@ struct ViewCopy, } // namespace Impl -template +// create a mirror view and deep copy it +// public interface that accepts arbitrary view constructor args passed by a +// view_alloc +template ::specialize>::value>> auto create_mirror_view_and_copy( - const Impl::ViewCtorProp&, - const Kokkos::Experimental::DynamicView& src, - std::enable_if_t< - std::is_void::specialize>::value && - Impl::MirrorDynamicViewType< - typename Impl::ViewCtorProp::memory_space, T, - P...>::is_same_memspace>* = nullptr) { + [[maybe_unused]] const Impl::ViewCtorProp& arg_prop, + const Kokkos::Experimental::DynamicView& src) { using alloc_prop_input = Impl::ViewCtorProp; - static_assert( - alloc_prop_input::has_memory_space, - "The view constructor arguments passed to " - "Kokkos::create_mirror_view_and_copy must include a memory space!"); - static_assert(!alloc_prop_input::has_pointer, - "The view constructor arguments passed to " - "Kokkos::create_mirror_view_and_copy must " - "not include a pointer!"); - static_assert(!alloc_prop_input::allow_padding, - "The view constructor arguments passed to " - "Kokkos::create_mirror_view_and_copy must " - "not explicitly allow padding!"); - // same behavior as deep_copy(src, src) - if (!alloc_prop_input::has_execution_space) - fence( - "Kokkos::create_mirror_view_and_copy: fence before returning src view"); - return src; + Impl::check_view_ctor_args_create_mirror_view_and_copy(); + + if constexpr (Impl::MirrorDynamicViewType< + typename Impl::ViewCtorProp::memory_space, + T, P...>::is_same_memspace) { + // same behavior as deep_copy(src, src) + if constexpr (!alloc_prop_input::has_execution_space) + fence( + "Kokkos::create_mirror_view_and_copy: fence before returning src " + "view"); + return src; + } else { + using Space = typename alloc_prop_input::memory_space; + using Mirror = + typename Impl::MirrorDynamicViewType::view_type; + + auto arg_prop_copy = Impl::with_properties_if_unset( + arg_prop, std::string{}, WithoutInitializing, + typename Space::execution_space{}); + + std::string& label = Impl::get_property(arg_prop_copy); + if (label.empty()) label = src.label(); + auto mirror = typename Mirror::non_const_type( + arg_prop_copy, src.chunk_size(), src.chunk_max() * src.chunk_size()); + mirror.resize_serial(src.extent(0)); + if constexpr (alloc_prop_input::has_execution_space) { + deep_copy(Impl::get_property(arg_prop_copy), + mirror, src); + } else + deep_copy(mirror, src); + return mirror; + } +#if defined(KOKKOS_COMPILER_NVCC) && KOKKOS_COMPILER_NVCC >= 1130 && \ + !defined(KOKKOS_COMPILER_MSVC) + __builtin_unreachable(); +#endif } -template -auto create_mirror_view_and_copy( - const Impl::ViewCtorProp& arg_prop, - const Kokkos::Experimental::DynamicView& src, - std::enable_if_t< - std::is_void::specialize>::value && - !Impl::MirrorDynamicViewType< - typename Impl::ViewCtorProp::memory_space, T, - P...>::is_same_memspace>* = nullptr) { - using alloc_prop_input = Impl::ViewCtorProp; - static_assert( - alloc_prop_input::has_memory_space, - "The view constructor arguments passed to " - "Kokkos::create_mirror_view_and_copy must include a memory space!"); - static_assert(!alloc_prop_input::has_pointer, - "The view constructor arguments passed to " - "Kokkos::create_mirror_view_and_copy must " - "not include a pointer!"); - static_assert(!alloc_prop_input::allow_padding, - "The view constructor arguments passed to " - "Kokkos::create_mirror_view_and_copy must " - "not explicitly allow padding!"); - using Space = typename alloc_prop_input::memory_space; - using Mirror = - typename Impl::MirrorDynamicViewType::view_type; - - auto arg_prop_copy = Impl::with_properties_if_unset( - arg_prop, std::string{}, WithoutInitializing, - typename Space::execution_space{}); - - std::string& label = Impl::get_property(arg_prop_copy); - if (label.empty()) label = src.label(); - auto mirror = typename Mirror::non_const_type( - arg_prop_copy, src.chunk_size(), src.chunk_max() * src.chunk_size()); - mirror.resize_serial(src.extent(0)); - if constexpr (alloc_prop_input::has_execution_space) { - deep_copy(Impl::get_property(arg_prop_copy), - mirror, src); - } else - deep_copy(mirror, src); - return mirror; -} - -template +template ::value>> auto create_mirror_view_and_copy( const Space&, const Kokkos::Experimental::DynamicView& src, std::string const& name = "") { diff --git a/lib/kokkos/containers/src/Kokkos_OffsetView.hpp b/lib/kokkos/containers/src/Kokkos_OffsetView.hpp index 91a7e4a927..3adc70b190 100644 --- a/lib/kokkos/containers/src/Kokkos_OffsetView.hpp +++ b/lib/kokkos/containers/src/Kokkos_OffsetView.hpp @@ -471,62 +471,31 @@ class OffsetView : public ViewTraits { template KOKKOS_FORCEINLINE_FUNCTION std::enable_if_t< (Kokkos::Impl::are_integral::value && (2 == Rank) && - is_default_map && is_layout_left && (traits::rank_dynamic == 0)), + is_default_map && + (is_layout_left || is_layout_right || is_layout_stride)), reference_type> operator()(const I0& i0, const I1& i1) const { KOKKOS_IMPL_OFFSETVIEW_OPERATOR_VERIFY((m_track, m_map, m_begins, i0, i1)) const size_t j0 = i0 - m_begins[0]; const size_t j1 = i1 - m_begins[1]; - return m_map.m_impl_handle[j0 + m_map.m_impl_offset.m_dim.N0 * j1]; - } - - template - KOKKOS_FORCEINLINE_FUNCTION std::enable_if_t< - (Kokkos::Impl::are_integral::value && (2 == Rank) && - is_default_map && is_layout_left && (traits::rank_dynamic != 0)), - reference_type> - operator()(const I0& i0, const I1& i1) const { - KOKKOS_IMPL_OFFSETVIEW_OPERATOR_VERIFY((m_track, m_map, m_begins, i0, i1)) - const size_t j0 = i0 - m_begins[0]; - const size_t j1 = i1 - m_begins[1]; - return m_map.m_impl_handle[j0 + m_map.m_impl_offset.m_stride * j1]; - } - - template - KOKKOS_FORCEINLINE_FUNCTION std::enable_if_t< - (Kokkos::Impl::are_integral::value && (2 == Rank) && - is_default_map && is_layout_right && (traits::rank_dynamic == 0)), - reference_type> - operator()(const I0& i0, const I1& i1) const { - KOKKOS_IMPL_OFFSETVIEW_OPERATOR_VERIFY((m_track, m_map, m_begins, i0, i1)) - const size_t j0 = i0 - m_begins[0]; - const size_t j1 = i1 - m_begins[1]; - return m_map.m_impl_handle[j1 + m_map.m_impl_offset.m_dim.N1 * j0]; - } - - template - KOKKOS_FORCEINLINE_FUNCTION std::enable_if_t< - (Kokkos::Impl::are_integral::value && (2 == Rank) && - is_default_map && is_layout_right && (traits::rank_dynamic != 0)), - reference_type> - operator()(const I0& i0, const I1& i1) const { - KOKKOS_IMPL_OFFSETVIEW_OPERATOR_VERIFY((m_track, m_map, m_begins, i0, i1)) - const size_t j0 = i0 - m_begins[0]; - const size_t j1 = i1 - m_begins[1]; - return m_map.m_impl_handle[j1 + m_map.m_impl_offset.m_stride * j0]; - } - - template - KOKKOS_FORCEINLINE_FUNCTION - std::enable_if_t<(Kokkos::Impl::are_integral::value && - (2 == Rank) && is_default_map && is_layout_stride), - reference_type> - operator()(const I0& i0, const I1& i1) const { - KOKKOS_IMPL_OFFSETVIEW_OPERATOR_VERIFY((m_track, m_map, m_begins, i0, i1)) - const size_t j0 = i0 - m_begins[0]; - const size_t j1 = i1 - m_begins[1]; - return m_map.m_impl_handle[j0 * m_map.m_impl_offset.m_stride.S0 + - j1 * m_map.m_impl_offset.m_stride.S1]; + if constexpr (is_layout_left) { + if constexpr (traits::rank_dynamic == 0) + return m_map.m_impl_handle[j0 + m_map.m_impl_offset.m_dim.N0 * j1]; + else + return m_map.m_impl_handle[j0 + m_map.m_impl_offset.m_stride * j1]; + } else if constexpr (is_layout_right) { + if constexpr (traits::rank_dynamic == 0) + return m_map.m_impl_handle[j1 + m_map.m_impl_offset.m_dim.N1 * j0]; + else + return m_map.m_impl_handle[j1 + m_map.m_impl_offset.m_stride * j0]; + } else { + static_assert(is_layout_stride); + return m_map.m_impl_handle[j0 * m_map.m_impl_offset.m_stride.S0 + + j1 * m_map.m_impl_offset.m_stride.S1]; + } +#if defined(KOKKOS_COMPILER_INTEL) + __builtin_unreachable(); +#endif } //------------------------------ @@ -1841,71 +1810,73 @@ struct MirrorOffsetType { } // namespace Impl namespace Impl { -template -inline std::enable_if_t< - !Impl::ViewCtorProp::has_memory_space, - typename Kokkos::Experimental::OffsetView::HostMirror> -create_mirror(const Kokkos::Experimental::OffsetView& src, - const Impl::ViewCtorProp& arg_prop) { - return typename Kokkos::Experimental::OffsetView::HostMirror( - Kokkos::create_mirror(arg_prop, src.view()), src.begins()); -} -template ::has_memory_space>> +// create a mirror +// private interface that accepts arbitrary view constructor args passed by a +// view_alloc +template inline auto create_mirror(const Kokkos::Experimental::OffsetView& src, const Impl::ViewCtorProp& arg_prop) { - using alloc_prop_input = Impl::ViewCtorProp; - using Space = typename Impl::ViewCtorProp::memory_space; + check_view_ctor_args_create_mirror(); - static_assert( - !alloc_prop_input::has_label, - "The view constructor arguments passed to Kokkos::create_mirror " - "must not include a label!"); - static_assert( - !alloc_prop_input::has_pointer, - "The view constructor arguments passed to Kokkos::create_mirror must " - "not include a pointer!"); - static_assert( - !alloc_prop_input::allow_padding, - "The view constructor arguments passed to Kokkos::create_mirror must " - "not explicitly allow padding!"); + if constexpr (Impl::ViewCtorProp::has_memory_space) { + using Space = typename Impl::ViewCtorProp::memory_space; - auto prop_copy = Impl::with_properties_if_unset( - arg_prop, std::string(src.label()).append("_mirror")); + auto prop_copy = Impl::with_properties_if_unset( + arg_prop, std::string(src.label()).append("_mirror")); - return typename Kokkos::Impl::MirrorOffsetType::view_type( - prop_copy, src.layout(), - {src.begin(0), src.begin(1), src.begin(2), src.begin(3), src.begin(4), - src.begin(5), src.begin(6), src.begin(7)}); + return typename Kokkos::Impl::MirrorOffsetType::view_type( + prop_copy, src.layout(), + {src.begin(0), src.begin(1), src.begin(2), src.begin(3), src.begin(4), + src.begin(5), src.begin(6), src.begin(7)}); + } else { + return typename Kokkos::Experimental::OffsetView::HostMirror( + Kokkos::create_mirror(arg_prop, src.view()), src.begins()); + } +#if defined(KOKKOS_COMPILER_INTEL) || \ + (defined(KOKKOS_COMPILER_NVCC) && KOKKOS_COMPILER_NVCC >= 1130 && \ + !defined(KOKKOS_COMPILER_MSVC)) + __builtin_unreachable(); +#endif } + } // namespace Impl -// Create a mirror in host space -template +// public interface +template ::specialize>>> inline auto create_mirror( const Kokkos::Experimental::OffsetView& src) { return Impl::create_mirror(src, Impl::ViewCtorProp<>{}); } -template +// public interface that accepts a without initializing flag +template ::specialize>>> inline auto create_mirror( Kokkos::Impl::WithoutInitializing_t wi, const Kokkos::Experimental::OffsetView& src) { return Impl::create_mirror(src, Kokkos::view_alloc(wi)); } -// Create a mirror in a new space +// public interface that accepts a space template ::value>> + typename Enable = std::enable_if_t< + Kokkos::is_space::value && + std::is_void_v::specialize>>> inline auto create_mirror( const Space&, const Kokkos::Experimental::OffsetView& src) { return Impl::create_mirror( src, Kokkos::view_alloc(typename Space::memory_space{})); } -template +// public interface that accepts a space and a without initializing flag +template ::value && + std::is_void_v::specialize>>> typename Kokkos::Impl::MirrorOffsetType::view_type create_mirror(Kokkos::Impl::WithoutInitializing_t wi, const Space&, const Kokkos::Experimental::OffsetView& src) { @@ -1913,7 +1884,11 @@ create_mirror(Kokkos::Impl::WithoutInitializing_t wi, const Space&, src, Kokkos::view_alloc(typename Space::memory_space{}, wi)); } -template +// public interface that accepts arbitrary view constructor args passed by a +// view_alloc +template ::specialize>>> inline auto create_mirror( const Impl::ViewCtorProp& arg_prop, const Kokkos::Experimental::OffsetView& src) { @@ -1921,76 +1896,56 @@ inline auto create_mirror( } namespace Impl { + +// create a mirror view +// private interface that accepts arbitrary view constructor args passed by a +// view_alloc template -inline std::enable_if_t< - !Impl::ViewCtorProp::has_memory_space && - (std::is_same< - typename Kokkos::Experimental::OffsetView::memory_space, - typename Kokkos::Experimental::OffsetView< - T, P...>::HostMirror::memory_space>::value && - std::is_same< - typename Kokkos::Experimental::OffsetView::data_type, - typename Kokkos::Experimental::OffsetView< - T, P...>::HostMirror::data_type>::value), - typename Kokkos::Experimental::OffsetView::HostMirror> -create_mirror_view(const Kokkos::Experimental::OffsetView& src, - const Impl::ViewCtorProp&) { - return src; +inline auto create_mirror_view( + const Kokkos::Experimental::OffsetView& src, + [[maybe_unused]] const Impl::ViewCtorProp& arg_prop) { + if constexpr (!Impl::ViewCtorProp::has_memory_space) { + if constexpr (std::is_same::memory_space, + typename Kokkos::Experimental::OffsetView< + T, P...>::HostMirror::memory_space>::value && + std::is_same::data_type, + typename Kokkos::Experimental::OffsetView< + T, P...>::HostMirror::data_type>::value) { + return + typename Kokkos::Experimental::OffsetView::HostMirror(src); + } else { + return Kokkos::Impl::choose_create_mirror(src, arg_prop); + } + } else { + if constexpr (Impl::MirrorOffsetViewType::memory_space, + T, P...>::is_same_memspace) { + return typename Impl::MirrorOffsetViewType< + typename Impl::ViewCtorProp::memory_space, T, + P...>::view_type(src); + } else { + return Kokkos::Impl::choose_create_mirror(src, arg_prop); + } + } +#if defined(KOKKOS_COMPILER_INTEL) || \ + (defined(KOKKOS_COMPILER_NVCC) && KOKKOS_COMPILER_NVCC >= 1130 && \ + !defined(KOKKOS_COMPILER_MSVC)) + __builtin_unreachable(); +#endif } -template -inline std::enable_if_t< - !Impl::ViewCtorProp::has_memory_space && - !(std::is_same< - typename Kokkos::Experimental::OffsetView::memory_space, - typename Kokkos::Experimental::OffsetView< - T, P...>::HostMirror::memory_space>::value && - std::is_same< - typename Kokkos::Experimental::OffsetView::data_type, - typename Kokkos::Experimental::OffsetView< - T, P...>::HostMirror::data_type>::value), - typename Kokkos::Experimental::OffsetView::HostMirror> -create_mirror_view(const Kokkos::Experimental::OffsetView& src, - const Impl::ViewCtorProp& arg_prop) { - return Kokkos::create_mirror(arg_prop, src); -} - -template ::has_memory_space>> -std::enable_if_t::memory_space, - T, P...>::is_same_memspace, - typename Impl::MirrorOffsetViewType< - typename Impl::ViewCtorProp::memory_space, - T, P...>::view_type> -create_mirror_view(const Kokkos::Experimental::OffsetView& src, - const Impl::ViewCtorProp&) { - return src; -} - -template ::has_memory_space>> -std::enable_if_t::memory_space, - T, P...>::is_same_memspace, - typename Impl::MirrorOffsetViewType< - typename Impl::ViewCtorProp::memory_space, - T, P...>::view_type> -create_mirror_view(const Kokkos::Experimental::OffsetView& src, - const Impl::ViewCtorProp& arg_prop) { - return Kokkos::Impl::create_mirror(src, arg_prop); -} } // namespace Impl -// Create a mirror view in host space +// public interface template inline auto create_mirror_view( const typename Kokkos::Experimental::OffsetView& src) { return Impl::create_mirror_view(src, Impl::ViewCtorProp<>{}); } +// public interface that accepts a without initializing flag template inline auto create_mirror_view( Kokkos::Impl::WithoutInitializing_t wi, @@ -1998,7 +1953,7 @@ inline auto create_mirror_view( return Impl::create_mirror_view(src, Kokkos::view_alloc(wi)); } -// Create a mirror view in a new space +// public interface that accepts a space template ::value>> inline auto create_mirror_view( @@ -2007,7 +1962,9 @@ inline auto create_mirror_view( src, Kokkos::view_alloc(typename Space::memory_space{})); } -template +// public interface that accepts a space and a without initializing flag +template ::value>> inline auto create_mirror_view( Kokkos::Impl::WithoutInitializing_t wi, const Space&, const Kokkos::Experimental::OffsetView& src) { @@ -2015,6 +1972,8 @@ inline auto create_mirror_view( src, Kokkos::view_alloc(typename Space::memory_space{}, wi)); } +// public interface that accepts arbitrary view constructor args passed by a +// view_alloc template inline auto create_mirror_view( const Impl::ViewCtorProp& arg_prop, @@ -2022,7 +1981,9 @@ inline auto create_mirror_view( return Impl::create_mirror_view(src, arg_prop); } -// Create a mirror view and deep_copy in a new space +// create a mirror view and deep copy it +// public interface that accepts arbitrary view constructor args passed by a +// view_alloc template typename Kokkos::Impl::MirrorOffsetViewType< typename Impl::ViewCtorProp::memory_space, T, diff --git a/lib/kokkos/containers/src/Kokkos_UnorderedMap.hpp b/lib/kokkos/containers/src/Kokkos_UnorderedMap.hpp index 78a6a238ec..c3a8b67df8 100644 --- a/lib/kokkos/containers/src/Kokkos_UnorderedMap.hpp +++ b/lib/kokkos/containers/src/Kokkos_UnorderedMap.hpp @@ -805,56 +805,94 @@ class UnorderedMap { return *this; } + // Re-allocate the views of the calling UnorderedMap according to src + // capacity, and deep copy the src data. template std::enable_if_t, key_type>::value && std::is_same, value_type>::value> create_copy_view( UnorderedMap const &src) { if (m_hash_lists.data() != src.m_hash_lists.data()) { - insertable_map_type tmp; + allocate_view(src); + deep_copy_view(src); + } + } - tmp.m_bounded_insert = src.m_bounded_insert; - tmp.m_hasher = src.m_hasher; - tmp.m_equal_to = src.m_equal_to; - tmp.m_size() = src.m_size(); - tmp.m_available_indexes = bitset_type(src.capacity()); - tmp.m_hash_lists = size_type_view( - view_alloc(WithoutInitializing, "UnorderedMap hash list"), - src.m_hash_lists.extent(0)); - tmp.m_next_index = size_type_view( - view_alloc(WithoutInitializing, "UnorderedMap next index"), - src.m_next_index.extent(0)); - tmp.m_keys = - key_type_view(view_alloc(WithoutInitializing, "UnorderedMap keys"), - src.m_keys.extent(0)); - tmp.m_values = value_type_view( - view_alloc(WithoutInitializing, "UnorderedMap values"), - src.m_values.extent(0)); - tmp.m_scalars = scalars_view("UnorderedMap scalars"); + // Allocate views of the calling UnorderedMap with the same capacity as the + // src. + template + std::enable_if_t, key_type>::value && + std::is_same, value_type>::value> + allocate_view( + UnorderedMap const &src) { + insertable_map_type tmp; - Kokkos::deep_copy(tmp.m_available_indexes, src.m_available_indexes); + tmp.m_bounded_insert = src.m_bounded_insert; + tmp.m_hasher = src.m_hasher; + tmp.m_equal_to = src.m_equal_to; + tmp.m_size() = src.m_size(); + tmp.m_available_indexes = bitset_type(src.capacity()); + tmp.m_hash_lists = size_type_view( + view_alloc(WithoutInitializing, "UnorderedMap hash list"), + src.m_hash_lists.extent(0)); + tmp.m_next_index = size_type_view( + view_alloc(WithoutInitializing, "UnorderedMap next index"), + src.m_next_index.extent(0)); + tmp.m_keys = + key_type_view(view_alloc(WithoutInitializing, "UnorderedMap keys"), + src.m_keys.extent(0)); + tmp.m_values = + value_type_view(view_alloc(WithoutInitializing, "UnorderedMap values"), + src.m_values.extent(0)); + tmp.m_scalars = scalars_view("UnorderedMap scalars"); + + *this = tmp; + } + + // Deep copy view data from src. This requires that the src capacity is + // identical to the capacity of the calling UnorderedMap. + template + std::enable_if_t, key_type>::value && + std::is_same, value_type>::value> + deep_copy_view( + UnorderedMap const &src) { +#ifndef KOKKOS_ENABLE_DEPRECATED_CODE_4 + // To deep copy UnorderedMap, capacity must be identical + KOKKOS_EXPECTS(capacity() == src.capacity()); +#else + if (capacity() != src.capacity()) { + allocate_view(src); +#ifdef KOKKOS_ENABLE_DEPRECATION_WARNINGS + Kokkos::Impl::log_warning( + "Warning: deep_copy_view() allocating views is deprecated. Must call " + "with UnorderedMaps of identical capacity, or use " + "create_copy_view().\n"); +#endif + } +#endif + + if (m_hash_lists.data() != src.m_hash_lists.data()) { + Kokkos::deep_copy(m_available_indexes, src.m_available_indexes); using raw_deep_copy = Kokkos::Impl::DeepCopy; - raw_deep_copy(tmp.m_hash_lists.data(), src.m_hash_lists.data(), + raw_deep_copy(m_hash_lists.data(), src.m_hash_lists.data(), sizeof(size_type) * src.m_hash_lists.extent(0)); - raw_deep_copy(tmp.m_next_index.data(), src.m_next_index.data(), + raw_deep_copy(m_next_index.data(), src.m_next_index.data(), sizeof(size_type) * src.m_next_index.extent(0)); - raw_deep_copy(tmp.m_keys.data(), src.m_keys.data(), + raw_deep_copy(m_keys.data(), src.m_keys.data(), sizeof(key_type) * src.m_keys.extent(0)); if (!is_set) { - raw_deep_copy(tmp.m_values.data(), src.m_values.data(), + raw_deep_copy(m_values.data(), src.m_values.data(), sizeof(impl_value_type) * src.m_values.extent(0)); } - raw_deep_copy(tmp.m_scalars.data(), src.m_scalars.data(), + raw_deep_copy(m_scalars.data(), src.m_scalars.data(), sizeof(int) * num_scalars); Kokkos::fence( - "Kokkos::UnorderedMap::create_copy_view: fence after copy to tmp"); - - *this = tmp; + "Kokkos::UnorderedMap::deep_copy_view: fence after copy to dst."); } } @@ -932,13 +970,25 @@ class UnorderedMap { friend struct Impl::UnorderedMapPrint; }; -// Specialization of deep_copy for two UnorderedMap objects. +// Specialization of deep_copy() for two UnorderedMap objects. template inline void deep_copy( UnorderedMap &dst, const UnorderedMap &src) { - dst.create_copy_view(src); + dst.deep_copy_view(src); +} + +// Specialization of create_mirror() for an UnorderedMap object. +template +typename UnorderedMap::HostMirror +create_mirror( + const UnorderedMap &src) { + typename UnorderedMap::HostMirror + dst; + dst.allocate_view(src); + return dst; } } // namespace Kokkos diff --git a/lib/kokkos/containers/unit_tests/TestDualView.hpp b/lib/kokkos/containers/unit_tests/TestDualView.hpp index a15e5fa299..2512cb5c49 100644 --- a/lib/kokkos/containers/unit_tests/TestDualView.hpp +++ b/lib/kokkos/containers/unit_tests/TestDualView.hpp @@ -55,8 +55,8 @@ struct test_dualview_alloc { bool result = false; test_dualview_alloc(unsigned int size) { - result = run_me >( - size, 3); + result = + run_me>(size, 3); } }; @@ -154,7 +154,7 @@ struct test_dualview_combinations { } test_dualview_combinations(unsigned int size, bool with_init) { - result = run_me >( + result = run_me>( size, 3, with_init); } }; @@ -253,21 +253,18 @@ struct test_dual_view_deep_copy { } // end run_me test_dual_view_deep_copy() { - run_me >(10, 5, - true); - run_me >(10, 5, - false); + run_me>(10, 5, true); + run_me>(10, 5, + false); // Test zero length but allocated (a.d_view.data!=nullptr but // a.d_view.span()==0) - run_me >(0, 5, true); - run_me >(0, 5, - false); + run_me>(0, 5, true); + run_me>(0, 5, false); // Test default constructed view - run_me >(-1, 5, - true); - run_me >(-1, 5, - false); + run_me>(-1, 5, true); + run_me>(-1, 5, + false); } }; @@ -282,15 +279,20 @@ struct test_dualview_resize { const unsigned int m = 5; const unsigned int factor = 2; - ViewType a("A", n, m); + ViewType a; + if constexpr (Initialize) + a = ViewType("A", n, m); + else + a = ViewType(Kokkos::view_alloc(Kokkos::WithoutInitializing, "A"), n, m); + Kokkos::deep_copy(a.d_view, 1); /* Covers case "Resize on Device" */ a.modify_device(); - if (Initialize) - Kokkos::resize(Kokkos::WithoutInitializing, a, factor * n, factor * m); - else + if constexpr (Initialize) Kokkos::resize(a, factor * n, factor * m); + else + Kokkos::resize(Kokkos::WithoutInitializing, a, factor * n, factor * m); ASSERT_EQ(a.extent(0), n * factor); ASSERT_EQ(a.extent(1), m * factor); @@ -298,33 +300,38 @@ struct test_dualview_resize { a.sync_host(); // Check device view is initialized as expected - scalar_type a_d_sum = 0; // Execute on the execution_space associated with t_dev's memory space using t_dev_exec_space = typename ViewType::t_dev::memory_space::execution_space; - Kokkos::parallel_reduce( - Kokkos::RangePolicy(0, a.d_view.extent(0)), - SumViewEntriesFunctor(a.d_view), - a_d_sum); + Kokkos::View errors_d( + "errors"); + Kokkos::parallel_for( + Kokkos::MDRangePolicy>( + {0, 0}, {a.d_view.extent(0), a.d_view.extent(1)}), + KOKKOS_LAMBDA(int i, int j) { + if (a.d_view(i, j) != 1) Kokkos::atomic_inc(errors_d.data()); + }); + int errors_d_scalar; + Kokkos::deep_copy(errors_d_scalar, errors_d); // Check host view is synced as expected - scalar_type a_h_sum = 0; + int errors_h_scalar = 0; for (size_t i = 0; i < a.h_view.extent(0); ++i) for (size_t j = 0; j < a.h_view.extent(1); ++j) { - a_h_sum += a.h_view(i, j); + if (a.h_view(i, j) != 1) ++errors_h_scalar; } // Check - ASSERT_EQ(a_h_sum, a_d_sum); - ASSERT_EQ(a_h_sum, scalar_type(a.extent(0) * a.extent(1))); + ASSERT_EQ(errors_d_scalar, 0); + ASSERT_EQ(errors_h_scalar, 0); /* Covers case "Resize on Host" */ a.modify_host(); - if (Initialize) - Kokkos::resize(Kokkos::WithoutInitializing, a, n / factor, m / factor); - else + if constexpr (Initialize) Kokkos::resize(a, n / factor, m / factor); + else + Kokkos::resize(Kokkos::WithoutInitializing, a, n / factor, m / factor); ASSERT_EQ(a.extent(0), n / factor); ASSERT_EQ(a.extent(1), m / factor); @@ -332,30 +339,33 @@ struct test_dualview_resize { a.sync_device(Kokkos::DefaultExecutionSpace{}); // Check device view is initialized as expected - a_d_sum = 0; + Kokkos::deep_copy(errors_d, 0); // Execute on the execution_space associated with t_dev's memory space using t_dev_exec_space = typename ViewType::t_dev::memory_space::execution_space; - Kokkos::parallel_reduce( - Kokkos::RangePolicy(0, a.d_view.extent(0)), - SumViewEntriesFunctor(a.d_view), - a_d_sum); + Kokkos::parallel_for( + Kokkos::MDRangePolicy>( + {0, 0}, {a.d_view.extent(0), a.d_view.extent(1)}), + KOKKOS_LAMBDA(int i, int j) { + if (a.d_view(i, j) != 1) Kokkos::atomic_inc(errors_d.data()); + }); + Kokkos::deep_copy(errors_d_scalar, errors_d); // Check host view is synced as expected - a_h_sum = 0; + errors_h_scalar = 0; for (size_t i = 0; i < a.h_view.extent(0); ++i) for (size_t j = 0; j < a.h_view.extent(1); ++j) { - a_h_sum += a.h_view(i, j); + if (a.h_view(i, j) != 1) ++errors_h_scalar; } // Check - ASSERT_EQ(a_h_sum, scalar_type(a.extent(0) * a.extent(1))); - ASSERT_EQ(a_h_sum, a_d_sum); + ASSERT_EQ(errors_d_scalar, 0); + ASSERT_EQ(errors_h_scalar, 0); } // end run_me test_dualview_resize() { - run_me >(); + run_me>(); } }; @@ -369,40 +379,51 @@ struct test_dualview_realloc { const unsigned int n = 10; const unsigned int m = 5; - ViewType a("A", n, m); - if (Initialize) - Kokkos::realloc(Kokkos::WithoutInitializing, a, n, m); - else + ViewType a; + if constexpr (Initialize) { + a = ViewType("A", n, m); Kokkos::realloc(a, n, m); + } else { + a = ViewType(Kokkos::view_alloc(Kokkos::WithoutInitializing, "A"), n, m); + Kokkos::realloc(Kokkos::WithoutInitializing, a, n, m); + } + ASSERT_EQ(a.extent(0), n); + ASSERT_EQ(a.extent(1), m); Kokkos::deep_copy(a.d_view, 1); + a.modify_device(); a.sync_host(); // Check device view is initialized as expected - scalar_type a_d_sum = 0; // Execute on the execution_space associated with t_dev's memory space using t_dev_exec_space = typename ViewType::t_dev::memory_space::execution_space; - Kokkos::parallel_reduce( - Kokkos::RangePolicy(0, a.d_view.extent(0)), - SumViewEntriesFunctor(a.d_view), - a_d_sum); + Kokkos::View errors_d( + "errors"); + Kokkos::parallel_for( + Kokkos::MDRangePolicy>( + {0, 0}, {a.d_view.extent(0), a.d_view.extent(1)}), + KOKKOS_LAMBDA(int i, int j) { + if (a.d_view(i, j) != 1) Kokkos::atomic_inc(errors_d.data()); + }); + int errors_d_scalar; + Kokkos::deep_copy(errors_d_scalar, errors_d); // Check host view is synced as expected - scalar_type a_h_sum = 0; + int errors_h_scalar = 0; for (size_t i = 0; i < a.h_view.extent(0); ++i) for (size_t j = 0; j < a.h_view.extent(1); ++j) { - a_h_sum += a.h_view(i, j); + if (a.h_view(i, j) != 1) ++errors_h_scalar; } // Check - ASSERT_EQ(a_h_sum, scalar_type(a.extent(0) * a.extent(1))); - ASSERT_EQ(a_h_sum, a_d_sum); + ASSERT_EQ(errors_d_scalar, 0); + ASSERT_EQ(errors_h_scalar, 0); } // end run_me test_dualview_realloc() { - run_me >(); + run_me>(); } }; @@ -463,12 +484,23 @@ TEST(TEST_CATEGORY, dualview_deep_copy) { test_dualview_deep_copy(); } +struct NoDefaultConstructor { + NoDefaultConstructor(int i_) : i(i_) {} + KOKKOS_FUNCTION operator int() const { return i; } + + int i; +}; + TEST(TEST_CATEGORY, dualview_realloc) { test_dualview_realloc(); + Impl::test_dualview_realloc(); } TEST(TEST_CATEGORY, dualview_resize) { test_dualview_resize(); + Impl::test_dualview_resize(); } namespace { diff --git a/lib/kokkos/containers/unit_tests/TestUnorderedMap.hpp b/lib/kokkos/containers/unit_tests/TestUnorderedMap.hpp index f63f1c6afe..4a7e826ecb 100644 --- a/lib/kokkos/containers/unit_tests/TestUnorderedMap.hpp +++ b/lib/kokkos/containers/unit_tests/TestUnorderedMap.hpp @@ -68,7 +68,7 @@ struct TestInsert { } while (rehash_on_fail && failed_count > 0u); // Trigger the m_size mutable bug. - typename map_type::HostMirror map_h; + auto map_h = create_mirror(map); execution_space().fence(); Kokkos::deep_copy(map_h, map); execution_space().fence(); @@ -367,7 +367,7 @@ void test_deep_copy(uint32_t num_nodes) { } } - host_map_type hmap; + auto hmap = create_mirror(map); Kokkos::deep_copy(hmap, map); ASSERT_EQ(map.size(), hmap.size()); @@ -380,6 +380,7 @@ void test_deep_copy(uint32_t num_nodes) { } map_type mmap; + mmap.allocate_view(hmap); Kokkos::deep_copy(mmap, hmap); const_map_type cmap = mmap; @@ -424,7 +425,7 @@ TEST(TEST_CATEGORY, UnorderedMap_valid_empty) { Map n{}; n = Map{m.capacity()}; n.rehash(m.capacity()); - Kokkos::deep_copy(n, m); + n.create_copy_view(m); ASSERT_TRUE(m.is_allocated()); ASSERT_TRUE(n.is_allocated()); } diff --git a/lib/kokkos/containers/unit_tests/TestVector.hpp b/lib/kokkos/containers/unit_tests/TestVector.hpp index a7d341b789..abed2676d7 100644 --- a/lib/kokkos/containers/unit_tests/TestVector.hpp +++ b/lib/kokkos/containers/unit_tests/TestVector.hpp @@ -21,6 +21,8 @@ #include #include #include +#include +KOKKOS_IMPL_DISABLE_DEPRECATED_WARNINGS_PUSH() #include namespace Test { @@ -231,7 +233,7 @@ void test_vector_allocate(unsigned int size) { TEST(TEST_CATEGORY, vector_combination) { test_vector_allocate(10); test_vector_combinations(10); - test_vector_combinations(3057); + test_vector_combinations(3057); } TEST(TEST_CATEGORY, vector_insert) { diff --git a/lib/kokkos/core/perf_test/test_atomic.cpp b/lib/kokkos/core/perf_test/test_atomic.cpp index ce3059f47d..af74723e7e 100644 --- a/lib/kokkos/core/perf_test/test_atomic.cpp +++ b/lib/kokkos/core/perf_test/test_atomic.cpp @@ -390,7 +390,7 @@ static void Test_Atomic(benchmark::State& state) { static constexpr int LOOP = 100'000; -BENCHMARK(Test_Atomic)->Arg(LOOP)->Iterations(10); +BENCHMARK(Test_Atomic)->Arg(30'000)->Iterations(10); BENCHMARK(Test_Atomic)->Arg(LOOP)->Iterations(10); BENCHMARK(Test_Atomic)->Arg(LOOP)->Iterations(10); BENCHMARK(Test_Atomic)->Arg(LOOP)->Iterations(10); @@ -398,4 +398,3 @@ BENCHMARK(Test_Atomic)->Arg(LOOP)->Iterations(10); BENCHMARK(Test_Atomic)->Arg(LOOP)->Iterations(10); BENCHMARK(Test_Atomic)->Arg(LOOP)->Iterations(10); BENCHMARK(Test_Atomic)->Arg(LOOP)->Iterations(10); -BENCHMARK(Test_Atomic)->Arg(LOOP)->Iterations(10); diff --git a/lib/kokkos/core/perf_test/test_atomic_minmax_simple.cpp b/lib/kokkos/core/perf_test/test_atomic_minmax_simple.cpp index b838c8eccf..bc35d1c776 100644 --- a/lib/kokkos/core/perf_test/test_atomic_minmax_simple.cpp +++ b/lib/kokkos/core/perf_test/test_atomic_minmax_simple.cpp @@ -183,7 +183,8 @@ double atomic_contentious_max_replacement(benchmark::State& state, Kokkos::parallel_reduce( con_length, KOKKOS_LAMBDA(const int i, T& inner) { - inner = Kokkos::atomic_max_fetch(&(input(0)), inner + 1); + inner = Kokkos::atomic_max_fetch(&(input(0)), + Kokkos::min(inner, max - 1) + 1); if (i == con_length - 1) { Kokkos::atomic_max_fetch(&(input(0)), max); inner = max; @@ -223,7 +224,8 @@ double atomic_contentious_min_replacement(benchmark::State& state, Kokkos::parallel_reduce( con_length, KOKKOS_LAMBDA(const int i, T& inner) { - inner = Kokkos::atomic_min_fetch(&(input(0)), inner - 1); + inner = Kokkos::atomic_min_fetch(&(input(0)), + Kokkos::max(inner, min + 1) - 1); if (i == con_length - 1) { Kokkos::atomic_min_fetch(&(input(0)), min); inner = min; @@ -246,7 +248,7 @@ static void Atomic_ContentiousMinReplacements(benchmark::State& state) { auto inp = prepare_input(1, std::numeric_limits::max()); for (auto _ : state) { - const auto time = atomic_contentious_max_replacement(state, inp, length); + const auto time = atomic_contentious_min_replacement(state, inp, length); state.SetIterationTime(time); } diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda.hpp index 276d03da26..fd86976d3b 100644 --- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda.hpp +++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda.hpp @@ -166,8 +166,17 @@ class Cuda { Cuda(); - Cuda(cudaStream_t stream, - Impl::ManageStream manage_stream = Impl::ManageStream::no); + explicit Cuda(cudaStream_t stream) : Cuda(stream, Impl::ManageStream::no) {} + +#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4 + template + KOKKOS_DEPRECATED_WITH_COMMENT( + "Cuda execution space should be constructed explicitly.") + Cuda(cudaStream_t stream) + : Cuda(stream) {} +#endif + + Cuda(cudaStream_t stream, Impl::ManageStream manage_stream); KOKKOS_DEPRECATED Cuda(cudaStream_t stream, bool manage_stream); @@ -186,7 +195,7 @@ class Cuda { /// /// This matches the __CUDA_ARCH__ specification. KOKKOS_DEPRECATED static size_type device_arch() { - const cudaDeviceProp& cudaProp = Cuda().cuda_device_prop(); + const cudaDeviceProp cudaProp = Cuda().cuda_device_prop(); return cudaProp.major * 100 + cudaProp.minor; } diff --git a/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp b/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp index 0944937e1b..75318aff77 100644 --- a/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp +++ b/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp @@ -59,12 +59,6 @@ const std::unique_ptr &Kokkos::Impl::cuda_get_deep_copy_space( namespace Kokkos { namespace Impl { -namespace { - -static std::atomic num_uvm_allocations(0); - -} // namespace - void DeepCopyCuda(void *dst, const void *src, size_t n) { KOKKOS_IMPL_CUDA_SAFE_CALL((CudaInternal::singleton().cuda_memcpy_wrapper( dst, src, n, cudaMemcpyDefault))); @@ -204,10 +198,7 @@ void *impl_allocate_common(const int device_id, // we should do here since we're turning it into an // exception here cudaGetLastError(); - throw Experimental::CudaRawMemoryAllocationFailure( - arg_alloc_size, error_code, - Experimental::RawMemoryAllocationFailure::AllocationMechanism:: - CudaMalloc); + Kokkos::Impl::throw_bad_alloc(arg_handle.name, arg_alloc_size, arg_label); } if (Kokkos::Profiling::profileLibraryLoaded()) { @@ -252,8 +243,6 @@ void *CudaUVMSpace::impl_allocate( Cuda::impl_static_fence( "Kokkos::CudaUVMSpace::impl_allocate: Pre UVM Allocation"); if (arg_alloc_size > 0) { - Kokkos::Impl::num_uvm_allocations++; - KOKKOS_IMPL_CUDA_SAFE_CALL(cudaSetDevice(m_device)); cudaError_t error_code = cudaMallocManaged(&ptr, arg_alloc_size, cudaMemAttachGlobal); @@ -263,10 +252,7 @@ void *CudaUVMSpace::impl_allocate( // we should do here since we're turning it into an // exception here cudaGetLastError(); - throw Experimental::CudaRawMemoryAllocationFailure( - arg_alloc_size, error_code, - Experimental::RawMemoryAllocationFailure::AllocationMechanism:: - CudaMallocManaged); + Kokkos::Impl::throw_bad_alloc(name(), arg_alloc_size, arg_label); } #ifdef KOKKOS_IMPL_DEBUG_CUDA_PIN_UVM_TO_HOST @@ -307,10 +293,7 @@ void *CudaHostPinnedSpace::impl_allocate( // we should do here since we're turning it into an // exception here cudaGetLastError(); - throw Experimental::CudaRawMemoryAllocationFailure( - arg_alloc_size, error_code, - Experimental::RawMemoryAllocationFailure::AllocationMechanism:: - CudaHostAlloc); + Kokkos::Impl::throw_bad_alloc(name(), arg_alloc_size, arg_label); } if (Kokkos::Profiling::profileLibraryLoaded()) { const size_t reported_size = @@ -341,27 +324,24 @@ void CudaSpace::impl_deallocate( Kokkos::Profiling::deallocateData(arg_handle, arg_label, arg_alloc_ptr, reported_size); } - try { #ifndef CUDART_VERSION #error CUDART_VERSION undefined! #elif (defined(KOKKOS_ENABLE_IMPL_CUDA_MALLOC_ASYNC) && CUDART_VERSION >= 11020) - if (arg_alloc_size >= memory_threshold_g) { - Impl::cuda_device_synchronize( - "Kokkos::Cuda: backend fence before async free"); - KOKKOS_IMPL_CUDA_SAFE_CALL(cudaSetDevice(m_device)); - KOKKOS_IMPL_CUDA_SAFE_CALL(cudaFreeAsync(arg_alloc_ptr, m_stream)); - Impl::cuda_device_synchronize( - "Kokkos::Cuda: backend fence after async free"); - } else { - KOKKOS_IMPL_CUDA_SAFE_CALL(cudaSetDevice(m_device)); - KOKKOS_IMPL_CUDA_SAFE_CALL(cudaFree(arg_alloc_ptr)); - } -#else + if (arg_alloc_size >= memory_threshold_g) { + Impl::cuda_device_synchronize( + "Kokkos::Cuda: backend fence before async free"); + KOKKOS_IMPL_CUDA_SAFE_CALL(cudaSetDevice(m_device)); + KOKKOS_IMPL_CUDA_SAFE_CALL(cudaFreeAsync(arg_alloc_ptr, m_stream)); + Impl::cuda_device_synchronize( + "Kokkos::Cuda: backend fence after async free"); + } else { KOKKOS_IMPL_CUDA_SAFE_CALL(cudaSetDevice(m_device)); KOKKOS_IMPL_CUDA_SAFE_CALL(cudaFree(arg_alloc_ptr)); -#endif - } catch (...) { } +#else + KOKKOS_IMPL_CUDA_SAFE_CALL(cudaSetDevice(m_device)); + KOKKOS_IMPL_CUDA_SAFE_CALL(cudaFree(arg_alloc_ptr)); +#endif } void CudaUVMSpace::deallocate(void *const arg_alloc_ptr, const size_t arg_alloc_size) const { @@ -387,13 +367,9 @@ void CudaUVMSpace::impl_deallocate( Kokkos::Profiling::deallocateData(arg_handle, arg_label, arg_alloc_ptr, reported_size); } - try { - if (arg_alloc_ptr != nullptr) { - Kokkos::Impl::num_uvm_allocations--; - KOKKOS_IMPL_CUDA_SAFE_CALL(cudaSetDevice(m_device)); - KOKKOS_IMPL_CUDA_SAFE_CALL(cudaFree(arg_alloc_ptr)); - } - } catch (...) { + if (arg_alloc_ptr != nullptr) { + KOKKOS_IMPL_CUDA_SAFE_CALL(cudaSetDevice(m_device)); + KOKKOS_IMPL_CUDA_SAFE_CALL(cudaFree(arg_alloc_ptr)); } Cuda::impl_static_fence( "Kokkos::CudaUVMSpace::impl_deallocate: Post UVM Deallocation"); @@ -420,11 +396,8 @@ void CudaHostPinnedSpace::impl_deallocate( Kokkos::Profiling::deallocateData(arg_handle, arg_label, arg_alloc_ptr, reported_size); } - try { - KOKKOS_IMPL_CUDA_SAFE_CALL(cudaSetDevice(m_device)); - KOKKOS_IMPL_CUDA_SAFE_CALL(cudaFreeHost(arg_alloc_ptr)); - } catch (...) { - } + KOKKOS_IMPL_CUDA_SAFE_CALL(cudaSetDevice(m_device)); + KOKKOS_IMPL_CUDA_SAFE_CALL(cudaFreeHost(arg_alloc_ptr)); } } // namespace Kokkos diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Error.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Error.hpp index c4458c910c..66656fefda 100644 --- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Error.hpp +++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Error.hpp @@ -22,7 +22,6 @@ #include #include -#include namespace Kokkos { namespace Impl { @@ -69,52 +68,6 @@ inline void cuda_internal_safe_call(cudaError e, const char* name, Kokkos::Impl::cuda_internal_safe_call(call, #call, __FILE__, __LINE__) } // namespace Impl - -namespace Experimental { - -class CudaRawMemoryAllocationFailure : public RawMemoryAllocationFailure { - private: - using base_t = RawMemoryAllocationFailure; - - cudaError_t m_error_code = cudaSuccess; - - static FailureMode get_failure_mode(cudaError_t error_code) { - switch (error_code) { - case cudaErrorMemoryAllocation: return FailureMode::OutOfMemoryError; - case cudaErrorInvalidValue: return FailureMode::InvalidAllocationSize; - // TODO handle cudaErrorNotSupported for cudaMallocManaged - default: return FailureMode::Unknown; - } - } - - public: - // using base_t::base_t; - // would trigger - // - // error: cannot determine the exception specification of the default - // constructor due to a circular dependency - // - // using NVCC 9.1 and gcc 7.4 - CudaRawMemoryAllocationFailure( - size_t arg_attempted_size, size_t arg_attempted_alignment, - FailureMode arg_failure_mode = FailureMode::OutOfMemoryError, - AllocationMechanism arg_mechanism = - AllocationMechanism::StdMalloc) noexcept - : base_t(arg_attempted_size, arg_attempted_alignment, arg_failure_mode, - arg_mechanism) {} - - CudaRawMemoryAllocationFailure(size_t arg_attempted_size, - cudaError_t arg_error_code, - AllocationMechanism arg_mechanism) noexcept - : base_t(arg_attempted_size, /* CudaSpace doesn't handle alignment? */ 1, - get_failure_mode(arg_error_code), arg_mechanism), - m_error_code(arg_error_code) {} - - void append_additional_error_information(std::ostream& o) const override; -}; - -} // end namespace Experimental - } // namespace Kokkos #endif // KOKKOS_ENABLE_CUDA diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Graph_Impl.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Graph_Impl.hpp index fcc3ff04ff..625d8c317a 100644 --- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Graph_Impl.hpp +++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Graph_Impl.hpp @@ -72,7 +72,7 @@ struct GraphImpl { GraphNodeImpl; - // Not moveable or copyable; it spends its whole life as a shared_ptr in the + // Not movable or copyable; it spends its whole life as a shared_ptr in the // Graph object GraphImpl() = delete; GraphImpl(GraphImpl const&) = delete; @@ -115,12 +115,9 @@ struct GraphImpl { template // requires NodeImplPtr is a shared_ptr to specialization of GraphNodeImpl - // Also requires that the kernel has the graph node tag in it's policy + // Also requires that the kernel has the graph node tag in its policy void add_node(std::shared_ptr const& arg_node_ptr) { - static_assert( - NodeImpl::kernel_type::Policy::is_graph_kernel::value, - "Something has gone horribly wrong, but it's too complicated to " - "explain here. Buy Daisy a coffee and she'll explain it to you."); + static_assert(NodeImpl::kernel_type::Policy::is_graph_kernel::value); KOKKOS_EXPECTS(bool(arg_node_ptr)); // The Kernel launch from the execute() method has been shimmed to insert // the node into the graph diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.cpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.cpp index 849e8b3b30..89a0002896 100644 --- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.cpp +++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.cpp @@ -737,6 +737,14 @@ namespace Impl { int g_cuda_space_factory_initialized = initialize_space_factory("150_Cuda"); +int CudaInternal::m_cudaArch = -1; +cudaDeviceProp CudaInternal::m_deviceProp; +std::set CudaInternal::cuda_devices = {}; +std::map CudaInternal::constantMemHostStagingPerDevice = + {}; +std::map CudaInternal::constantMemReusablePerDevice = {}; +std::map CudaInternal::constantMemMutexPerDevice = {}; + } // namespace Impl } // namespace Kokkos diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.hpp index 24f4af3101..ffaa0f5474 100644 --- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.hpp +++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.hpp @@ -91,10 +91,10 @@ class CudaInternal { int m_cudaDev = -1; // Device Properties - inline static int m_cudaArch = -1; + static int m_cudaArch; static int concurrency(); - inline static cudaDeviceProp m_deviceProp; + static cudaDeviceProp m_deviceProp; // Scratch Spaces for Reductions mutable std::size_t m_scratchSpaceCount; @@ -120,11 +120,10 @@ class CudaInternal { bool was_initialized = false; bool was_finalized = false; - inline static std::set cuda_devices = {}; - inline static std::map constantMemHostStagingPerDevice = - {}; - inline static std::map constantMemReusablePerDevice = {}; - inline static std::map constantMemMutexPerDevice = {}; + static std::set cuda_devices; + static std::map constantMemHostStagingPerDevice; + static std::map constantMemReusablePerDevice; + static std::map constantMemMutexPerDevice; static CudaInternal& singleton(); @@ -421,23 +420,6 @@ class CudaInternal { return cudaStreamSynchronize(stream); } - // The following are only available for cuda 11.2 and greater -#if (defined(KOKKOS_ENABLE_IMPL_CUDA_MALLOC_ASYNC) && CUDART_VERSION >= 11020) - template - cudaError_t cuda_malloc_async_wrapper(void** devPtr, size_t size, - cudaStream_t hStream = nullptr) const { - if constexpr (setCudaDevice) set_cuda_device(); - return cudaMallocAsync(devPtr, size, get_input_stream(hStream)); - } - - template - cudaError_t cuda_free_async_wrapper(void* devPtr, - cudaStream_t hStream = nullptr) const { - if constexpr (setCudaDevice) set_cuda_device(); - return cudaFreeAsync(devPtr, get_input_stream(hStream)); - } -#endif - // C++ API routines template cudaError_t cuda_func_get_attributes_wrapper(cudaFuncAttributes* attr, diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel_Team.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel_Team.hpp index 9f7be45c83..71e7751821 100644 --- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel_Team.hpp +++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel_Team.hpp @@ -539,17 +539,9 @@ class ParallelFor, m_vector_size(arg_policy.impl_vector_length()) { auto internal_space_instance = m_policy.space().impl_internal_space_instance(); - cudaFuncAttributes attr = - CudaParallelLaunch::get_cuda_func_attributes( - internal_space_instance->m_cudaDev); - m_team_size = - m_team_size >= 0 - ? m_team_size - : Kokkos::Impl::cuda_get_opt_block_size( - internal_space_instance, attr, m_functor, m_vector_size, - m_policy.team_scratch_size(0), - m_policy.thread_scratch_size(0)) / - m_vector_size; + m_team_size = m_team_size >= 0 ? m_team_size + : arg_policy.team_size_recommended( + arg_functor, ParallelForTag()); m_shmem_begin = (sizeof(double) * (m_team_size + 2)); m_shmem_size = @@ -585,13 +577,7 @@ class ParallelFor, "Kokkos::Impl::ParallelFor< Cuda > insufficient shared memory")); } - if (int(m_team_size) > - int(Kokkos::Impl::cuda_get_max_block_size( - internal_space_instance, attr, arg_functor, - arg_policy.impl_vector_length(), - arg_policy.team_scratch_size(0), - arg_policy.thread_scratch_size(0)) / - arg_policy.impl_vector_length())) { + if (m_team_size > arg_policy.team_size_max(arg_functor, ParallelForTag())) { Kokkos::Impl::throw_runtime_exception(std::string( "Kokkos::Impl::ParallelFor< Cuda > requested too large team size.")); } @@ -909,17 +895,11 @@ class ParallelReduce:: - get_cuda_func_attributes(internal_space_instance->m_cudaDev); - m_team_size = - m_team_size >= 0 - ? m_team_size - : Kokkos::Impl::cuda_get_opt_block_size( - internal_space_instance, attr, - m_functor_reducer.get_functor(), m_vector_size, - m_policy.team_scratch_size(0), - m_policy.thread_scratch_size(0)) / - m_vector_size; + m_team_size = m_team_size >= 0 ? m_team_size + : arg_policy.team_size_recommended( + arg_functor_reducer.get_functor(), + arg_functor_reducer.get_reducer(), + ParallelReduceTag()); m_team_begin = UseShflReduction diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_abort.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_abort.hpp index c8d6641d1e..18aca15065 100644 --- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_abort.hpp +++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_abort.hpp @@ -28,35 +28,20 @@ extern "C" { /* Cuda runtime function, declared in * Requires capability 2.x or better. */ -extern __device__ void __assertfail(const void *message, const void *file, - unsigned int line, const void *function, - size_t charsize); +[[noreturn]] __device__ void __assertfail(const void *message, const void *file, + unsigned int line, + const void *function, + size_t charsize); } namespace Kokkos { namespace Impl { -// required to workaround failures in random number generator unit tests with -// pre-volta architectures -#if defined(KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK) -__device__ inline void cuda_abort(const char *const message) { -#else -[[noreturn]] __device__ inline void cuda_abort(const char *const message) { -#endif +[[noreturn]] __device__ static void cuda_abort(const char *const message) { const char empty[] = ""; __assertfail((const void *)message, (const void *)empty, (unsigned int)0, (const void *)empty, sizeof(char)); - - // This loop is never executed. It's intended to suppress warnings that the - // function returns, even though it does not. This is necessary because - // __assertfail is not marked as [[noreturn]], even though it does not return. - // Disable with KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK to workaround failures - // in random number generator unit tests with pre-volta architectures -#if !defined(KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK) - while (true) - ; -#endif } } // namespace Impl diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP.hpp b/lib/kokkos/core/src/HIP/Kokkos_HIP.hpp index 3a88e97ee3..439075fc6c 100644 --- a/lib/kokkos/core/src/HIP/Kokkos_HIP.hpp +++ b/lib/kokkos/core/src/HIP/Kokkos_HIP.hpp @@ -48,8 +48,19 @@ class HIP { using scratch_memory_space = ScratchMemorySpace; HIP(); - HIP(hipStream_t stream, - Impl::ManageStream manage_stream = Impl::ManageStream::no); + + explicit HIP(hipStream_t stream) : HIP(stream, Impl::ManageStream::no) {} + +#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4 + template + KOKKOS_DEPRECATED_WITH_COMMENT( + "HIP execution space should be constructed explicitly.") + HIP(hipStream_t stream) + : HIP(stream) {} +#endif + + HIP(hipStream_t stream, Impl::ManageStream manage_stream); + KOKKOS_DEPRECATED HIP(hipStream_t stream, bool manage_stream); //@} diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_Error.hpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_Error.hpp index 43d63c090b..fa45dcfec3 100644 --- a/lib/kokkos/core/src/HIP/Kokkos_HIP_Error.hpp +++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_Error.hpp @@ -22,8 +22,6 @@ #include -#include - namespace Kokkos { namespace Impl { @@ -44,39 +42,4 @@ inline void hip_internal_safe_call(hipError_t e, const char* name, #define KOKKOS_IMPL_HIP_SAFE_CALL(call) \ Kokkos::Impl::hip_internal_safe_call(call, #call, __FILE__, __LINE__) -namespace Kokkos { -namespace Experimental { - -class HIPRawMemoryAllocationFailure : public RawMemoryAllocationFailure { - private: - hipError_t m_error_code = hipSuccess; - - static FailureMode get_failure_mode(hipError_t error_code) { - switch (error_code) { - case hipErrorMemoryAllocation: return FailureMode::OutOfMemoryError; - case hipErrorInvalidValue: return FailureMode::InvalidAllocationSize; - default: return FailureMode::Unknown; - } - } - - public: - HIPRawMemoryAllocationFailure(size_t arg_attempted_size, - hipError_t arg_error_code, - AllocationMechanism arg_mechanism) noexcept - : RawMemoryAllocationFailure( - arg_attempted_size, /* HIPSpace doesn't handle alignment? */ 1, - get_failure_mode(arg_error_code), arg_mechanism), - m_error_code(arg_error_code) {} - - void append_additional_error_information(std::ostream& o) const override { - if (m_error_code != hipSuccess) { - o << " The HIP allocation returned the error code \"" - << hipGetErrorName(m_error_code) << "\"."; - } - } -}; - -} // namespace Experimental -} // namespace Kokkos - #endif diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_Graph_Impl.hpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_Graph_Impl.hpp index 7cc06d02fb..a0989fe671 100644 --- a/lib/kokkos/core/src/HIP/Kokkos_HIP_Graph_Impl.hpp +++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_Graph_Impl.hpp @@ -40,7 +40,7 @@ class GraphImpl { GraphNodeImpl; - // Not moveable or copyable; it spends its whole life as a shared_ptr in the + // Not movable or copyable; it spends its whole life as a shared_ptr in the // Graph object. GraphImpl() = delete; GraphImpl(GraphImpl const&) = delete; @@ -108,7 +108,7 @@ inline void GraphImpl::add_node( } // Requires NodeImplPtr is a shared_ptr to specialization of GraphNodeImpl -// Also requires that the kernel has the graph node tag in it's policy +// Also requires that the kernel has the graph node tag in its policy template inline void GraphImpl::add_node( std::shared_ptr const& arg_node_ptr) { diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_Instance.cpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_Instance.cpp index 22c0db047f..e0b25c6939 100644 --- a/lib/kokkos/core/src/HIP/Kokkos_HIP_Instance.cpp +++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_Instance.cpp @@ -353,6 +353,22 @@ void HIPInternal::finalize() { m_num_scratch_locks = 0; } +int HIPInternal::m_hipDev = -1; +unsigned HIPInternal::m_multiProcCount = 0; +unsigned HIPInternal::m_maxWarpCount = 0; +std::array HIPInternal::m_maxBlock = {0, 0, 0}; +unsigned HIPInternal::m_maxWavesPerCU = 0; +int HIPInternal::m_shmemPerSM = 0; +int HIPInternal::m_maxShmemPerBlock = 0; +int HIPInternal::m_maxThreadsPerSM = 0; + +hipDeviceProp_t HIPInternal::m_deviceProp; + +std::mutex HIPInternal::scratchFunctorMutex; +unsigned long *HIPInternal::constantMemHostStaging = nullptr; +hipEvent_t HIPInternal::constantMemReusable = nullptr; +std::mutex HIPInternal::constantMemMutex; + //---------------------------------------------------------------------------- Kokkos::HIP::size_type hip_internal_multiprocessor_count() { diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_Instance.hpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_Instance.hpp index 7b55f519c2..19349e90bb 100644 --- a/lib/kokkos/core/src/HIP/Kokkos_HIP_Instance.hpp +++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_Instance.hpp @@ -35,8 +35,7 @@ struct HIPTraits { static constexpr int WarpSize = 64; static constexpr int WarpIndexMask = 0x003f; /* hexadecimal for 63 */ static constexpr int WarpIndexShift = 6; /* WarpSize == 1 << WarpShift*/ -#elif defined(KOKKOS_ARCH_AMD_GFX1030) || defined(KOKKOS_ARCH_AMD_GFX1100) || \ - defined(KOKKOS_ARCH_AMD_GFX1103) +#elif defined(KOKKOS_ARCH_AMD_GFX1030) || defined(KOKKOS_ARCH_AMD_GFX1100) static constexpr int WarpSize = 32; static constexpr int WarpIndexMask = 0x001f; /* hexadecimal for 31 */ static constexpr int WarpIndexShift = 5; /* WarpSize == 1 << WarpShift*/ @@ -71,16 +70,16 @@ class HIPInternal { public: using size_type = ::Kokkos::HIP::size_type; - inline static int m_hipDev = -1; - inline static unsigned m_multiProcCount = 0; - inline static unsigned m_maxWarpCount = 0; - inline static std::array m_maxBlock = {0, 0, 0}; - inline static unsigned m_maxWavesPerCU = 0; - inline static int m_shmemPerSM = 0; - inline static int m_maxShmemPerBlock = 0; - inline static int m_maxThreadsPerSM = 0; + static int m_hipDev; + static unsigned m_multiProcCount; + static unsigned m_maxWarpCount; + static std::array m_maxBlock; + static unsigned m_maxWavesPerCU; + static int m_shmemPerSM; + static int m_maxShmemPerBlock; + static int m_maxThreadsPerSM; - inline static hipDeviceProp_t m_deviceProp; + static hipDeviceProp_t m_deviceProp; static int concurrency(); @@ -93,7 +92,7 @@ class HIPInternal { size_type *m_scratchFlags = nullptr; mutable size_type *m_scratchFunctor = nullptr; mutable size_type *m_scratchFunctorHost = nullptr; - inline static std::mutex scratchFunctorMutex; + static std::mutex scratchFunctorMutex; hipStream_t m_stream = nullptr; uint32_t m_instance_id = @@ -112,9 +111,9 @@ class HIPInternal { // FIXME_HIP: these want to be per-device, not per-stream... use of 'static' // here will break once there are multiple devices though - inline static unsigned long *constantMemHostStaging = nullptr; - inline static hipEvent_t constantMemReusable = nullptr; - inline static std::mutex constantMemMutex; + static unsigned long *constantMemHostStaging; + static hipEvent_t constantMemReusable; + static std::mutex constantMemMutex; static HIPInternal &singleton(); diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_ParallelReduce_MDRange.hpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_ParallelReduce_MDRange.hpp index 55b6218d1c..1629511646 100644 --- a/lib/kokkos/core/src/HIP/Kokkos_HIP_ParallelReduce_MDRange.hpp +++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_ParallelReduce_MDRange.hpp @@ -50,6 +50,7 @@ class ParallelReduce class ParallelReduce, HIP> { public: - using Policy = TeamPolicyInternal; + using Policy = TeamPolicy; using FunctorType = typename CombinedFunctorReducerType::functor_type; using ReducerType = typename CombinedFunctorReducerType::reducer_type; @@ -46,6 +46,7 @@ class ParallelReduce is_first_hip_managed_allocation(true); @@ -66,7 +67,6 @@ void* HIPSpace::allocate( return impl_allocate(arg_label, arg_alloc_size, arg_logical_size); } void* HIPSpace::impl_allocate( - const char* arg_label, const size_t arg_alloc_size, const size_t arg_logical_size, const Kokkos::Tools::SpaceHandle arg_handle) const { @@ -77,10 +77,7 @@ void* HIPSpace::impl_allocate( // This is the only way to clear the last error, which we should do here // since we're turning it into an exception here (void)hipGetLastError(); - throw Experimental::HIPRawMemoryAllocationFailure( - arg_alloc_size, error_code, - Experimental::RawMemoryAllocationFailure::AllocationMechanism:: - HIPMalloc); + Kokkos::Impl::throw_bad_alloc(name(), arg_alloc_size, arg_label); } if (Kokkos::Profiling::profileLibraryLoaded()) { const size_t reported_size = @@ -111,10 +108,7 @@ void* HIPHostPinnedSpace::impl_allocate( // This is the only way to clear the last error, which we should do here // since we're turning it into an exception here (void)hipGetLastError(); - throw Experimental::HIPRawMemoryAllocationFailure( - arg_alloc_size, error_code, - Experimental::RawMemoryAllocationFailure::AllocationMechanism:: - HIPHostMalloc); + Kokkos::Impl::throw_bad_alloc(name(), arg_alloc_size, arg_label); } if (Kokkos::Profiling::profileLibraryLoaded()) { const size_t reported_size = @@ -178,10 +172,7 @@ Kokkos::HIP::runtime WARNING: Kokkos did not find an environment variable 'HSA_X // This is the only way to clear the last error, which we should do here // since we're turning it into an exception here (void)hipGetLastError(); - throw Experimental::HIPRawMemoryAllocationFailure( - arg_alloc_size, error_code, - Experimental::RawMemoryAllocationFailure::AllocationMechanism:: - HIPMallocManaged); + Kokkos::Impl::throw_bad_alloc(name(), arg_alloc_size, arg_label); } KOKKOS_IMPL_HIP_SAFE_CALL(hipMemAdvise( ptr, arg_alloc_size, hipMemAdviseSetCoarseGrain, m_device)); diff --git a/lib/kokkos/core/src/HPX/Kokkos_HPX.cpp b/lib/kokkos/core/src/HPX/Kokkos_HPX.cpp index 6d541a6414..1f3d078344 100644 --- a/lib/kokkos/core/src/HPX/Kokkos_HPX.cpp +++ b/lib/kokkos/core/src/HPX/Kokkos_HPX.cpp @@ -153,7 +153,7 @@ void HPX::impl_instance_fence_locked(const std::string &name) const { auto &s = impl_get_sender(); hpx::this_thread::experimental::sync_wait(std::move(s)); - s = hpx::execution::experimental::unique_any_sender( + s = hpx::execution::experimental::unique_any_sender<>( hpx::execution::experimental::just()); }); } @@ -184,7 +184,7 @@ void HPX::impl_static_fence(const std::string &name) { } hpx::this_thread::experimental::sync_wait(std::move(s)); - s = hpx::execution::experimental::unique_any_sender( + s = hpx::execution::experimental::unique_any_sender<>( hpx::execution::experimental::just()); }); } diff --git a/lib/kokkos/core/src/HPX/Kokkos_HPX.hpp b/lib/kokkos/core/src/HPX/Kokkos_HPX.hpp index 26181a7c05..245dc128ca 100644 --- a/lib/kokkos/core/src/HPX/Kokkos_HPX.hpp +++ b/lib/kokkos/core/src/HPX/Kokkos_HPX.hpp @@ -168,17 +168,31 @@ class HPX { : m_instance_data(Kokkos::Impl::HostSharedPtr( &m_default_instance_data, &default_instance_deleter)) {} ~HPX() = default; - HPX(instance_mode mode) + explicit HPX(instance_mode mode) : m_instance_data( mode == instance_mode::independent ? (Kokkos::Impl::HostSharedPtr( new instance_data(m_next_instance_id++))) : Kokkos::Impl::HostSharedPtr( &m_default_instance_data, &default_instance_deleter)) {} - HPX(hpx::execution::experimental::unique_any_sender<> &&sender) + explicit HPX(hpx::execution::experimental::unique_any_sender<> &&sender) : m_instance_data(Kokkos::Impl::HostSharedPtr( new instance_data(m_next_instance_id++, std::move(sender)))) {} +#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4 + template + KOKKOS_DEPRECATED_WITH_COMMENT( + "HPX execution space should be constructed explicitly.") + HPX(instance_mode mode) + : HPX(mode) {} + + template + KOKKOS_DEPRECATED_WITH_COMMENT( + "HPX execution space should be constructed explicitly.") + HPX(hpx::execution::experimental::unique_any_sender<> &&sender) + : HPX(std::move(sender)) {} +#endif + HPX(HPX &&other) = default; HPX(const HPX &other) = default; diff --git a/lib/kokkos/core/src/Kokkos_Array.hpp b/lib/kokkos/core/src/Kokkos_Array.hpp index ba1626bb72..4d905fbc55 100644 --- a/lib/kokkos/core/src/Kokkos_Array.hpp +++ b/lib/kokkos/core/src/Kokkos_Array.hpp @@ -29,7 +29,6 @@ #include #include #include -#include #include namespace Kokkos { @@ -80,7 +79,11 @@ struct ArrayBoundsCheck { /**\brief Derived from the C++17 'std::array'. * Dropping the iterator interface. */ +#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4 template +#else +template +#endif struct Array { public: /** @@ -129,10 +132,38 @@ struct Array { KOKKOS_INLINE_FUNCTION constexpr const_pointer data() const { return &m_internal_implementation_private_member_data[0]; } + + friend KOKKOS_FUNCTION constexpr bool operator==(Array const& lhs, + Array const& rhs) noexcept { + for (size_t i = 0; i != N; ++i) + if (lhs[i] != rhs[i]) return false; + return true; + } + + friend KOKKOS_FUNCTION constexpr bool operator!=(Array const& lhs, + Array const& rhs) noexcept { + return !(lhs == rhs); + } + + private: + template + friend KOKKOS_INLINE_FUNCTION constexpr std::enable_if_t< + Impl::is_swappable::value> + kokkos_swap(Array& a, + Array& b) noexcept(Impl::is_nothrow_swappable_v) { + for (std::size_t i = 0; i < N; ++i) { + kokkos_swap(a[i], b[i]); + } + } }; +#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4 template struct Array { +#else +template +struct Array { +#endif public: using reference = T&; using const_reference = std::add_const_t&; @@ -167,25 +198,35 @@ struct Array { KOKKOS_INLINE_FUNCTION pointer data() { return nullptr; } KOKKOS_INLINE_FUNCTION const_pointer data() const { return nullptr; } - KOKKOS_DEFAULTED_FUNCTION ~Array() = default; - KOKKOS_DEFAULTED_FUNCTION Array() = default; - KOKKOS_DEFAULTED_FUNCTION Array(const Array&) = default; - KOKKOS_DEFAULTED_FUNCTION Array& operator=(const Array&) = default; + friend KOKKOS_FUNCTION constexpr bool operator==(Array const&, + Array const&) noexcept { + return true; + } + friend KOKKOS_FUNCTION constexpr bool operator!=(Array const&, + Array const&) noexcept { + return false; + } - // Some supported compilers are not sufficiently C++11 compliant - // for default move constructor and move assignment operator. - // Array( Array && ) = default ; - // Array & operator = ( Array && ) = default ; + private: + friend KOKKOS_INLINE_FUNCTION constexpr void kokkos_swap( + Array&, Array&) noexcept {} }; +#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4 +namespace Impl { +struct KokkosArrayContiguous {}; +struct KokkosArrayStrided {}; +} // namespace Impl + template <> -struct Array { - struct contiguous {}; - struct strided {}; +struct KOKKOS_DEPRECATED Array { + using contiguous = Impl::KokkosArrayContiguous; + using strided = Impl::KokkosArrayStrided; }; template -struct Array::contiguous> { +struct KOKKOS_DEPRECATED + Array { private: T* m_elem; size_t m_size; @@ -253,7 +294,8 @@ struct Array::contiguous> { }; template -struct Array::strided> { +struct KOKKOS_DEPRECATED + Array { private: T* m_elem; size_t m_size; @@ -320,10 +362,37 @@ struct Array::strided> { size_type arg_stride) : m_elem(arg_ptr), m_size(arg_size), m_stride(arg_stride) {} }; +#endif template Array(T, Us...)->Array; +namespace Impl { + +template +KOKKOS_FUNCTION constexpr Array, N> to_array_impl( + T (&a)[N], std::index_sequence) { + return {{a[I]...}}; +} + +template +KOKKOS_FUNCTION constexpr Array, N> to_array_impl( + T(&&a)[N], std::index_sequence) { + return {{std::move(a[I])...}}; +} + +} // namespace Impl + +template +KOKKOS_FUNCTION constexpr auto to_array(T (&a)[N]) { + return Impl::to_array_impl(a, std::make_index_sequence{}); +} + +template +KOKKOS_FUNCTION constexpr auto to_array(T(&&a)[N]) { + return Impl::to_array_impl(std::move(a), std::make_index_sequence{}); +} + } // namespace Kokkos // @@ -333,6 +402,7 @@ struct std::tuple_size> template struct std::tuple_element> { + static_assert(I < N); using type = T; }; @@ -340,21 +410,25 @@ namespace Kokkos { template KOKKOS_FUNCTION constexpr T& get(Array& a) noexcept { + static_assert(I < N); return a[I]; } template KOKKOS_FUNCTION constexpr T const& get(Array const& a) noexcept { + static_assert(I < N); return a[I]; } template KOKKOS_FUNCTION constexpr T&& get(Array&& a) noexcept { + static_assert(I < N); return std::move(a[I]); } template KOKKOS_FUNCTION constexpr T const&& get(Array const&& a) noexcept { + static_assert(I < N); return std::move(a[I]); } diff --git a/lib/kokkos/core/src/Kokkos_Atomics_Desul_Volatile_Wrapper.hpp b/lib/kokkos/core/src/Kokkos_Atomics_Desul_Volatile_Wrapper.hpp index 9acacef901..bf57dcae65 100644 --- a/lib/kokkos/core/src/Kokkos_Atomics_Desul_Volatile_Wrapper.hpp +++ b/lib/kokkos/core/src/Kokkos_Atomics_Desul_Volatile_Wrapper.hpp @@ -22,7 +22,6 @@ static_assert(false, #ifndef KOKKOS_DESUL_ATOMICS_VOLATILE_WRAPPER_HPP_ #define KOKKOS_DESUL_ATOMICS_VOLATILE_WRAPPER_HPP_ #include -#include #include #ifdef KOKKOS_ENABLE_ATOMICS_BYPASS diff --git a/lib/kokkos/core/src/Kokkos_Atomics_Desul_Wrapper.hpp b/lib/kokkos/core/src/Kokkos_Atomics_Desul_Wrapper.hpp index eebdd20f15..26db69ac1f 100644 --- a/lib/kokkos/core/src/Kokkos_Atomics_Desul_Wrapper.hpp +++ b/lib/kokkos/core/src/Kokkos_Atomics_Desul_Wrapper.hpp @@ -22,8 +22,6 @@ static_assert(false, #ifndef KOKKOS_DESUL_ATOMICS_WRAPPER_HPP_ #define KOKKOS_DESUL_ATOMICS_WRAPPER_HPP_ #include - -#include #include #include diff --git a/lib/kokkos/core/src/Kokkos_Complex.hpp b/lib/kokkos/core/src/Kokkos_Complex.hpp index 4d405116cc..7dd2a9ddbb 100644 --- a/lib/kokkos/core/src/Kokkos_Complex.hpp +++ b/lib/kokkos/core/src/Kokkos_Complex.hpp @@ -28,6 +28,7 @@ #include #include #include +#include namespace Kokkos { @@ -256,6 +257,12 @@ class return *this; } + template + friend constexpr const RT& get(const complex&) noexcept; + + template + friend constexpr const RT&& get(const complex&&) noexcept; + #ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4 //! Copy constructor from volatile. template < @@ -423,6 +430,75 @@ class #endif // KOKKOS_ENABLE_DEPRECATED_CODE_4 }; +} // namespace Kokkos + +// Tuple protocol for complex based on https://wg21.link/P2819R2 (voted into +// the C++26 working draft on 2023-11) + +template +struct std::tuple_size> + : std::integral_constant {}; + +template +struct std::tuple_element> { + static_assert(I < 2); + using type = RealType; +}; + +namespace Kokkos { + +// get<...>(...) defined here so as not to be hidden friends, as per P2819R2 + +template +KOKKOS_FUNCTION constexpr RealType& get(complex& z) noexcept { + static_assert(I < 2); + if constexpr (I == 0) + return z.real(); + else + return z.imag(); +#ifdef KOKKOS_COMPILER_INTEL + __builtin_unreachable(); +#endif +} + +template +KOKKOS_FUNCTION constexpr RealType&& get(complex&& z) noexcept { + static_assert(I < 2); + if constexpr (I == 0) + return std::move(z.real()); + else + return std::move(z.imag()); +#ifdef KOKKOS_COMPILER_INTEL + __builtin_unreachable(); +#endif +} + +template +KOKKOS_FUNCTION constexpr const RealType& get( + const complex& z) noexcept { + static_assert(I < 2); + if constexpr (I == 0) + return z.re_; + else + return z.im_; +#ifdef KOKKOS_COMPILER_INTEL + __builtin_unreachable(); +#endif +} + +template +KOKKOS_FUNCTION constexpr const RealType&& get( + const complex&& z) noexcept { + static_assert(I < 2); + if constexpr (I == 0) + return std::move(z.re_); + else + return std::move(z.im_); +#ifdef KOKKOS_COMPILER_INTEL + __builtin_unreachable(); +#endif +} + //============================================================================== // {{{1 diff --git a/lib/kokkos/core/src/Kokkos_CopyViews.hpp b/lib/kokkos/core/src/Kokkos_CopyViews.hpp index 08f6ba8d69..e856b19247 100644 --- a/lib/kokkos/core/src/Kokkos_CopyViews.hpp +++ b/lib/kokkos/core/src/Kokkos_CopyViews.hpp @@ -221,10 +221,12 @@ struct ViewFill { ViewFill(const ViewType& a_, typename ViewType::const_value_type& val_, const ExecSpace& space) : a(a_), val(val_) { + // MDRangePolicy is not supported for 7D views + // Iterate separately over extent(2) Kokkos::parallel_for("Kokkos::ViewFill-7D", policy_type(space, {0, 0, 0, 0, 0, 0}, - {a.extent(0), a.extent(1), a.extent(2), - a.extent(3), a.extent(5), a.extent(6)}), + {a.extent(0), a.extent(1), a.extent(3), + a.extent(4), a.extent(5), a.extent(6)}), *this); } @@ -249,6 +251,8 @@ struct ViewFill { ViewFill(const ViewType& a_, typename ViewType::const_value_type& val_, const ExecSpace& space) : a(a_), val(val_) { + // MDRangePolicy is not supported for 8D views + // Iterate separately over extent(2) and extent(4) Kokkos::parallel_for("Kokkos::ViewFill-8D", policy_type(space, {0, 0, 0, 0, 0, 0}, {a.extent(0), a.extent(1), a.extent(3), @@ -293,9 +297,11 @@ struct ViewCopy { ViewTypeA a; ViewTypeB b; static const Kokkos::Iterate outer_iteration_pattern = - Kokkos::layout_iterate_type_selector::outer_iteration_pattern; + Kokkos::Impl::layout_iterate_type_selector< + Layout>::outer_iteration_pattern; static const Kokkos::Iterate inner_iteration_pattern = - Kokkos::layout_iterate_type_selector::inner_iteration_pattern; + Kokkos::Impl::layout_iterate_type_selector< + Layout>::inner_iteration_pattern; using iterate_type = Kokkos::Rank<2, outer_iteration_pattern, inner_iteration_pattern>; using policy_type = @@ -323,9 +329,11 @@ struct ViewCopy { ViewTypeB b; static const Kokkos::Iterate outer_iteration_pattern = - Kokkos::layout_iterate_type_selector::outer_iteration_pattern; + Kokkos::Impl::layout_iterate_type_selector< + Layout>::outer_iteration_pattern; static const Kokkos::Iterate inner_iteration_pattern = - Kokkos::layout_iterate_type_selector::inner_iteration_pattern; + Kokkos::Impl::layout_iterate_type_selector< + Layout>::inner_iteration_pattern; using iterate_type = Kokkos::Rank<3, outer_iteration_pattern, inner_iteration_pattern>; using policy_type = @@ -354,9 +362,11 @@ struct ViewCopy { ViewTypeB b; static const Kokkos::Iterate outer_iteration_pattern = - Kokkos::layout_iterate_type_selector::outer_iteration_pattern; + Kokkos::Impl::layout_iterate_type_selector< + Layout>::outer_iteration_pattern; static const Kokkos::Iterate inner_iteration_pattern = - Kokkos::layout_iterate_type_selector::inner_iteration_pattern; + Kokkos::Impl::layout_iterate_type_selector< + Layout>::inner_iteration_pattern; using iterate_type = Kokkos::Rank<4, outer_iteration_pattern, inner_iteration_pattern>; using policy_type = @@ -386,9 +396,11 @@ struct ViewCopy { ViewTypeB b; static const Kokkos::Iterate outer_iteration_pattern = - Kokkos::layout_iterate_type_selector::outer_iteration_pattern; + Kokkos::Impl::layout_iterate_type_selector< + Layout>::outer_iteration_pattern; static const Kokkos::Iterate inner_iteration_pattern = - Kokkos::layout_iterate_type_selector::inner_iteration_pattern; + Kokkos::Impl::layout_iterate_type_selector< + Layout>::inner_iteration_pattern; using iterate_type = Kokkos::Rank<5, outer_iteration_pattern, inner_iteration_pattern>; using policy_type = @@ -418,9 +430,11 @@ struct ViewCopy { ViewTypeB b; static const Kokkos::Iterate outer_iteration_pattern = - Kokkos::layout_iterate_type_selector::outer_iteration_pattern; + Kokkos::Impl::layout_iterate_type_selector< + Layout>::outer_iteration_pattern; static const Kokkos::Iterate inner_iteration_pattern = - Kokkos::layout_iterate_type_selector::inner_iteration_pattern; + Kokkos::Impl::layout_iterate_type_selector< + Layout>::inner_iteration_pattern; using iterate_type = Kokkos::Rank<6, outer_iteration_pattern, inner_iteration_pattern>; using policy_type = @@ -450,9 +464,11 @@ struct ViewCopy { ViewTypeB b; static const Kokkos::Iterate outer_iteration_pattern = - Kokkos::layout_iterate_type_selector::outer_iteration_pattern; + Kokkos::Impl::layout_iterate_type_selector< + Layout>::outer_iteration_pattern; static const Kokkos::Iterate inner_iteration_pattern = - Kokkos::layout_iterate_type_selector::inner_iteration_pattern; + Kokkos::Impl::layout_iterate_type_selector< + Layout>::inner_iteration_pattern; using iterate_type = Kokkos::Rank<6, outer_iteration_pattern, inner_iteration_pattern>; using policy_type = @@ -461,6 +477,8 @@ struct ViewCopy { ViewCopy(const ViewTypeA& a_, const ViewTypeB& b_, const ExecSpace space = ExecSpace()) : a(a_), b(b_) { + // MDRangePolicy is not supported for 7D views + // Iterate separately over extent(2) Kokkos::parallel_for("Kokkos::ViewCopy-7D", policy_type(space, {0, 0, 0, 0, 0, 0}, {a.extent(0), a.extent(1), a.extent(3), @@ -483,9 +501,11 @@ struct ViewCopy { ViewTypeB b; static const Kokkos::Iterate outer_iteration_pattern = - Kokkos::layout_iterate_type_selector::outer_iteration_pattern; + Kokkos::Impl::layout_iterate_type_selector< + Layout>::outer_iteration_pattern; static const Kokkos::Iterate inner_iteration_pattern = - Kokkos::layout_iterate_type_selector::inner_iteration_pattern; + Kokkos::Impl::layout_iterate_type_selector< + Layout>::inner_iteration_pattern; using iterate_type = Kokkos::Rank<6, outer_iteration_pattern, inner_iteration_pattern>; using policy_type = @@ -494,6 +514,8 @@ struct ViewCopy { ViewCopy(const ViewTypeA& a_, const ViewTypeB& b_, const ExecSpace space = ExecSpace()) : a(a_), b(b_) { + // MDRangePolicy is not supported for 8D views + // Iterate separately over extent(2) and extent(4) Kokkos::parallel_for("Kokkos::ViewCopy-8D", policy_type(space, {0, 0, 0, 0, 0, 0}, {a.extent(0), a.extent(1), a.extent(3), @@ -539,11 +561,8 @@ void view_copy(const ExecutionSpace& space, const DstType& dst, int64_t strides[DstType::rank + 1]; dst.stride(strides); Kokkos::Iterate iterate; - if (Kokkos::is_layouttiled::value) { - iterate = Kokkos::layout_iterate_type_selector< - typename DstType::array_layout>::outer_iteration_pattern; - } else if (std::is_same::value) { + if (std::is_same::value) { iterate = Kokkos::Iterate::Right; } else if (std::is_same::value) { @@ -630,11 +649,8 @@ void view_copy(const DstType& dst, const SrcType& src) { int64_t strides[DstType::rank + 1]; dst.stride(strides); Kokkos::Iterate iterate; - if (Kokkos::is_layouttiled::value) { - iterate = Kokkos::layout_iterate_type_selector< - typename DstType::array_layout>::outer_iteration_pattern; - } else if (std::is_same::value) { + if (std::is_same::value) { iterate = Kokkos::Iterate::Right; } else if (std::is_same::value) { @@ -3092,8 +3108,7 @@ inline std::enable_if_t< std::is_same::array_layout, Kokkos::LayoutRight>::value || std::is_same::array_layout, - Kokkos::LayoutStride>::value || - is_layouttiled::array_layout>::value> + Kokkos::LayoutStride>::value> impl_resize(const Impl::ViewCtorProp& arg_prop, Kokkos::View& v, const typename Kokkos::View::array_layout& layout) { @@ -3139,8 +3154,7 @@ inline std::enable_if_t< std::is_same::array_layout, Kokkos::LayoutRight>::value || std::is_same::array_layout, - Kokkos::LayoutStride>::value || - is_layouttiled::array_layout>::value)> + Kokkos::LayoutStride>::value)> impl_resize(const Impl::ViewCtorProp& arg_prop, Kokkos::View& v, const typename Kokkos::View::array_layout& layout) { @@ -3235,7 +3249,10 @@ impl_realloc(Kokkos::View& v, const size_t n0, const size_t n1, v = view_type(); // Best effort to deallocate in case no other view refers // to the shared allocation v = view_type(arg_prop_copy, n0, n1, n2, n3, n4, n5, n6, n7); - } else if (alloc_prop_input::initialize) { + return; + } + + if constexpr (alloc_prop_input::initialize) { if constexpr (alloc_prop_input::has_execution_space) { const auto& exec_space = Impl::get_property(arg_prop); @@ -3308,8 +3325,7 @@ inline std::enable_if_t< std::is_same::array_layout, Kokkos::LayoutRight>::value || std::is_same::array_layout, - Kokkos::LayoutStride>::value || - is_layouttiled::array_layout>::value> + Kokkos::LayoutStride>::value> impl_realloc(Kokkos::View& v, const typename Kokkos::View::array_layout& layout, const Impl::ViewCtorProp& arg_prop) { @@ -3331,7 +3347,10 @@ impl_realloc(Kokkos::View& v, if (v.layout() != layout) { v = view_type(); // Deallocate first, if the only view to allocation v = view_type(arg_prop, layout); - } else if (alloc_prop_input::initialize) { + return; + } + + if constexpr (alloc_prop_input::initialize) { if constexpr (alloc_prop_input::has_execution_space) { const auto& exec_space = Impl::get_property(arg_prop); @@ -3351,8 +3370,7 @@ inline std::enable_if_t< std::is_same::array_layout, Kokkos::LayoutRight>::value || std::is_same::array_layout, - Kokkos::LayoutStride>::value || - is_layouttiled::array_layout>::value)> + Kokkos::LayoutStride>::value)> impl_realloc(Kokkos::View& v, const typename Kokkos::View::array_layout& layout, const Impl::ViewCtorProp& arg_prop) { @@ -3452,6 +3470,7 @@ struct MirrorType { using view_type = Kokkos::View; }; +// collection of static asserts for create_mirror and create_mirror_view template void check_view_ctor_args_create_mirror() { using alloc_prop_input = Impl::ViewCtorProp; @@ -3470,232 +3489,231 @@ void check_view_ctor_args_create_mirror() { "not explicitly allow padding!"); } +// create a mirror +// private interface that accepts arbitrary view constructor args passed by a +// view_alloc template -inline std::enable_if_t::has_memory_space, - typename Kokkos::View::HostMirror> -create_mirror(const Kokkos::View& src, - const Impl::ViewCtorProp& arg_prop) { - using src_type = View; - using dst_type = typename src_type::HostMirror; - +inline auto create_mirror(const Kokkos::View& src, + const Impl::ViewCtorProp& arg_prop) { check_view_ctor_args_create_mirror(); auto prop_copy = Impl::with_properties_if_unset( arg_prop, std::string(src.label()).append("_mirror")); - return dst_type(prop_copy, src.layout()); -} - -// Create a mirror in a new space (specialization for different space) -template ::has_memory_space>> -auto create_mirror(const Kokkos::View& src, - const Impl::ViewCtorProp& arg_prop) { - check_view_ctor_args_create_mirror(); - - auto prop_copy = Impl::with_properties_if_unset( - arg_prop, std::string(src.label()).append("_mirror")); - using alloc_prop = decltype(prop_copy); - - return typename Impl::MirrorType::view_type(prop_copy, src.layout()); + if constexpr (Impl::ViewCtorProp::has_memory_space) { + using memory_space = typename decltype(prop_copy)::memory_space; + using dst_type = + typename Impl::MirrorType::view_type; + return dst_type(prop_copy, src.layout()); + } else { + using dst_type = typename View::HostMirror; + return dst_type(prop_copy, src.layout()); + } +#if defined(KOKKOS_COMPILER_INTEL) || \ + (defined(KOKKOS_COMPILER_NVCC) && KOKKOS_COMPILER_NVCC >= 1130 && \ + !defined(KOKKOS_COMPILER_MSVC)) + __builtin_unreachable(); +#endif } } // namespace Impl -template -std::enable_if_t::specialize>::value, - typename Kokkos::View::HostMirror> -create_mirror(Kokkos::View const& v) { - return Impl::create_mirror(v, Impl::ViewCtorProp<>{}); +// public interface +template ::specialize>>> +auto create_mirror(Kokkos::View const& src) { + return Impl::create_mirror(src, Impl::ViewCtorProp<>{}); } -template -std::enable_if_t::specialize>::value, - typename Kokkos::View::HostMirror> -create_mirror(Kokkos::Impl::WithoutInitializing_t wi, - Kokkos::View const& v) { - return Impl::create_mirror(v, view_alloc(wi)); +// public interface that accepts a without initializing flag +template ::specialize>>> +auto create_mirror(Kokkos::Impl::WithoutInitializing_t wi, + Kokkos::View const& src) { + return Impl::create_mirror(src, view_alloc(wi)); } +// public interface that accepts a space template ::value>> -std::enable_if_t::specialize>::value, - typename Impl::MirrorType::view_type> -create_mirror(Space const&, Kokkos::View const& v) { - return Impl::create_mirror(v, view_alloc(typename Space::memory_space{})); -} - -template ::specialize>::value && - Impl::ViewCtorProp::has_memory_space>> + Kokkos::is_space::value && + std::is_void_v::specialize>>> +auto create_mirror(Space const&, Kokkos::View const& src) { + return Impl::create_mirror(src, view_alloc(typename Space::memory_space{})); +} + +// public interface that accepts arbitrary view constructor args passed by a +// view_alloc +template ::specialize>>> auto create_mirror(Impl::ViewCtorProp const& arg_prop, - Kokkos::View const& v) { - return Impl::create_mirror(v, arg_prop); -} - -template -std::enable_if_t< - std::is_void::specialize>::value && - !Impl::ViewCtorProp::has_memory_space, - typename Kokkos::View::HostMirror> -create_mirror(Impl::ViewCtorProp const& arg_prop, - Kokkos::View const& v) { - return Impl::create_mirror(v, arg_prop); + Kokkos::View const& src) { + return Impl::create_mirror(src, arg_prop); } +// public interface that accepts a space and a without initializing flag template ::value>> -std::enable_if_t::specialize>::value, - typename Impl::MirrorType::view_type> -create_mirror(Kokkos::Impl::WithoutInitializing_t wi, Space const&, - Kokkos::View const& v) { - return Impl::create_mirror(v, view_alloc(typename Space::memory_space{}, wi)); + typename Enable = std::enable_if_t< + Kokkos::is_space::value && + std::is_void_v::specialize>>> +auto create_mirror(Kokkos::Impl::WithoutInitializing_t wi, Space const&, + Kokkos::View const& src) { + return Impl::create_mirror(src, + view_alloc(typename Space::memory_space{}, wi)); } namespace Impl { +// choose a `Kokkos::create_mirror` adapted for the provided view and the +// provided arguments +template +inline auto choose_create_mirror( + const View& src, const Impl::ViewCtorProp& arg_prop) { + // Due to the fact that users can overload `Kokkos::create_mirror`, but also + // that they may not have implemented all of its different possible + // variations, this function chooses the correct private or public version of + // it to call. + // This helper should be used by any overload of + // `Kokkos::Impl::create_mirror_view`. + + if constexpr (std::is_void_v) { + // if the view is not specialized, just call the Impl function + + // using ADL to find the later defined overload of the function + using namespace Kokkos::Impl; + + return create_mirror(src, arg_prop); + } else { + // otherwise, recreate the public call + using ViewProp = Impl::ViewCtorProp; + + // using ADL to find the later defined overload of the function + using namespace Kokkos; + + if constexpr (sizeof...(ViewCtorArgs) == 0) { + // if there are no view constructor args, call the specific public + // function + return create_mirror(src); + } else if constexpr (sizeof...(ViewCtorArgs) == 1 && + ViewProp::has_memory_space) { + // if there is one view constructor arg and it has a memory space, call + // the specific public function + return create_mirror(typename ViewProp::memory_space{}, src); + } else if constexpr (sizeof...(ViewCtorArgs) == 1 && + !ViewProp::initialize) { + // if there is one view constructor arg and it has a without initializing + // mark, call the specific public function + return create_mirror(typename Kokkos::Impl::WithoutInitializing_t{}, src); + } else if constexpr (sizeof...(ViewCtorArgs) == 2 && + ViewProp::has_memory_space && !ViewProp::initialize) { + // if there is two view constructor args and they have a memory space and + // a without initializing mark, call the specific public function + return create_mirror(typename Kokkos::Impl::WithoutInitializing_t{}, + typename ViewProp::memory_space{}, src); + } else { + // if there are other constructor args, call the generic public function + + // Beware, there are some libraries using Kokkos that don't implement + // this overload (hence the reason for this present function to exist). + return create_mirror(arg_prop, src); + } + } + +#if defined(KOKKOS_COMPILER_INTEL) || \ + (defined(KOKKOS_COMPILER_NVCC) && KOKKOS_COMPILER_NVCC >= 1130 && \ + !defined(KOKKOS_COMPILER_MSVC)) + __builtin_unreachable(); +#endif +} + +// create a mirror view +// private interface that accepts arbitrary view constructor args passed by a +// view_alloc template -inline std::enable_if_t< - !Impl::ViewCtorProp::has_memory_space && - (std::is_same< - typename Kokkos::View::memory_space, - typename Kokkos::View::HostMirror::memory_space>::value && - std::is_same< - typename Kokkos::View::data_type, - typename Kokkos::View::HostMirror::data_type>::value), - typename Kokkos::View::HostMirror> -create_mirror_view(const Kokkos::View& src, - const Impl::ViewCtorProp&) { - check_view_ctor_args_create_mirror(); - return src; -} - -template -inline std::enable_if_t< - !Impl::ViewCtorProp::has_memory_space && - !(std::is_same::memory_space, - typename Kokkos::View< - T, P...>::HostMirror::memory_space>::value && - std::is_same< - typename Kokkos::View::data_type, - typename Kokkos::View::HostMirror::data_type>::value), - typename Kokkos::View::HostMirror> -create_mirror_view(const Kokkos::View& src, - const Impl::ViewCtorProp& arg_prop) { - return Kokkos::Impl::create_mirror(src, arg_prop); -} - -// Create a mirror view in a new space (specialization for same space) -template ::has_memory_space>> -std::enable_if_t::memory_space, - T, P...>::is_same_memspace, - typename Impl::MirrorViewType< - typename Impl::ViewCtorProp::memory_space, - T, P...>::view_type> -create_mirror_view(const Kokkos::View& src, - const Impl::ViewCtorProp&) { - check_view_ctor_args_create_mirror(); - return src; -} - -// Create a mirror view in a new space (specialization for different space) -template ::has_memory_space>> -std::enable_if_t::memory_space, - T, P...>::is_same_memspace, - typename Impl::MirrorViewType< - typename Impl::ViewCtorProp::memory_space, - T, P...>::view_type> -create_mirror_view(const Kokkos::View& src, - const Impl::ViewCtorProp& arg_prop) { - return Kokkos::Impl::create_mirror(src, arg_prop); +inline auto create_mirror_view( + const Kokkos::View& src, + [[maybe_unused]] const Impl::ViewCtorProp& arg_prop) { + if constexpr (!Impl::ViewCtorProp::has_memory_space) { + if constexpr (std::is_same::memory_space, + typename Kokkos::View< + T, P...>::HostMirror::memory_space>::value && + std::is_same::data_type, + typename Kokkos::View< + T, P...>::HostMirror::data_type>::value) { + check_view_ctor_args_create_mirror(); + return typename Kokkos::View::HostMirror(src); + } else { + return Kokkos::Impl::choose_create_mirror(src, arg_prop); + } + } else { + if constexpr (Impl::MirrorViewType::memory_space, + T, P...>::is_same_memspace) { + check_view_ctor_args_create_mirror(); + return typename Impl::MirrorViewType< + typename Impl::ViewCtorProp::memory_space, T, + P...>::view_type(src); + } else { + return Kokkos::Impl::choose_create_mirror(src, arg_prop); + } + } +#if defined(KOKKOS_COMPILER_INTEL) || \ + (defined(KOKKOS_COMPILER_NVCC) && KOKKOS_COMPILER_NVCC >= 1130 && \ + !defined(KOKKOS_COMPILER_MSVC)) + __builtin_unreachable(); +#endif } } // namespace Impl +// public interface template -std::enable_if_t< - std::is_same< - typename Kokkos::View::memory_space, - typename Kokkos::View::HostMirror::memory_space>::value && - std::is_same< - typename Kokkos::View::data_type, - typename Kokkos::View::HostMirror::data_type>::value, - typename Kokkos::View::HostMirror> -create_mirror_view(const Kokkos::View& src) { - return src; +auto create_mirror_view(const Kokkos::View& src) { + return Impl::create_mirror_view(src, view_alloc()); } +// public interface that accepts a without initializing flag template -std::enable_if_t< - !(std::is_same< - typename Kokkos::View::memory_space, - typename Kokkos::View::HostMirror::memory_space>::value && - std::is_same< - typename Kokkos::View::data_type, - typename Kokkos::View::HostMirror::data_type>::value), - typename Kokkos::View::HostMirror> -create_mirror_view(const Kokkos::View& src) { - return Kokkos::create_mirror(src); +auto create_mirror_view(Kokkos::Impl::WithoutInitializing_t wi, + Kokkos::View const& src) { + return Impl::create_mirror_view(src, view_alloc(wi)); } -template -typename Kokkos::View::HostMirror create_mirror_view( - Kokkos::Impl::WithoutInitializing_t wi, Kokkos::View const& v) { - return Impl::create_mirror_view(v, view_alloc(wi)); -} - -// FIXME_C++17 Improve SFINAE here. +// public interface that accepts a space template ::value>> -typename Impl::MirrorViewType::view_type create_mirror_view( - const Space&, const Kokkos::View& src, - std::enable_if_t::is_same_memspace>* = - nullptr) { - return src; -} - -// FIXME_C++17 Improve SFINAE here. -template ::value>> -typename Impl::MirrorViewType::view_type create_mirror_view( - const Space& space, const Kokkos::View& src, - std::enable_if_t::is_same_memspace>* = - nullptr) { - return Kokkos::create_mirror(space, src); +auto create_mirror_view(const Space&, const Kokkos::View& src) { + return Impl::create_mirror_view(src, + view_alloc(typename Space::memory_space())); } +// public interface that accepts a space and a without initializing flag template ::value>> -typename Impl::MirrorViewType::view_type create_mirror_view( - Kokkos::Impl::WithoutInitializing_t wi, Space const&, - Kokkos::View const& v) { +auto create_mirror_view(Kokkos::Impl::WithoutInitializing_t wi, Space const&, + Kokkos::View const& src) { return Impl::create_mirror_view( - v, view_alloc(typename Space::memory_space{}, wi)); + src, view_alloc(typename Space::memory_space{}, wi)); } -template +// public interface that accepts arbitrary view constructor args passed by a +// view_alloc +template ::specialize>>> auto create_mirror_view(const Impl::ViewCtorProp& arg_prop, - const Kokkos::View& v) { - return Impl::create_mirror_view(v, arg_prop); + const Kokkos::View& src) { + return Impl::create_mirror_view(src, arg_prop); } -template -auto create_mirror_view_and_copy( - const Impl::ViewCtorProp&, - const Kokkos::View& src, - std::enable_if_t< - std::is_void::specialize>::value && - Impl::MirrorViewType< - typename Impl::ViewCtorProp::memory_space, T, - P...>::is_same_memspace>* = nullptr) { +namespace Impl { + +// collection of static asserts for create_mirror_view_and_copy +template +void check_view_ctor_args_create_mirror_view_and_copy() { using alloc_prop_input = Impl::ViewCtorProp; + static_assert( alloc_prop_input::has_memory_space, "The view constructor arguments passed to " @@ -3708,52 +3726,53 @@ auto create_mirror_view_and_copy( "The view constructor arguments passed to " "Kokkos::create_mirror_view_and_copy must " "not explicitly allow padding!"); - - // same behavior as deep_copy(src, src) - if (!alloc_prop_input::has_execution_space) - fence( - "Kokkos::create_mirror_view_and_copy: fence before returning src view"); - return src; } -template +} // namespace Impl + +// create a mirror view and deep copy it +// public interface that accepts arbitrary view constructor args passed by a +// view_alloc +template ::specialize>>> auto create_mirror_view_and_copy( - const Impl::ViewCtorProp& arg_prop, - const Kokkos::View& src, - std::enable_if_t< - std::is_void::specialize>::value && - !Impl::MirrorViewType< - typename Impl::ViewCtorProp::memory_space, T, - P...>::is_same_memspace>* = nullptr) { + [[maybe_unused]] const Impl::ViewCtorProp& arg_prop, + const Kokkos::View& src) { using alloc_prop_input = Impl::ViewCtorProp; - static_assert( - alloc_prop_input::has_memory_space, - "The view constructor arguments passed to " - "Kokkos::create_mirror_view_and_copy must include a memory space!"); - static_assert(!alloc_prop_input::has_pointer, - "The view constructor arguments passed to " - "Kokkos::create_mirror_view_and_copy must " - "not include a pointer!"); - static_assert(!alloc_prop_input::allow_padding, - "The view constructor arguments passed to " - "Kokkos::create_mirror_view_and_copy must " - "not explicitly allow padding!"); - using Space = typename alloc_prop_input::memory_space; - using Mirror = typename Impl::MirrorViewType::view_type; - auto arg_prop_copy = Impl::with_properties_if_unset( - arg_prop, std::string{}, WithoutInitializing, - typename Space::execution_space{}); + Impl::check_view_ctor_args_create_mirror_view_and_copy(); - std::string& label = Impl::get_property(arg_prop_copy); - if (label.empty()) label = src.label(); - auto mirror = typename Mirror::non_const_type{arg_prop_copy, src.layout()}; - if constexpr (alloc_prop_input::has_execution_space) { - deep_copy(Impl::get_property(arg_prop_copy), - mirror, src); - } else - deep_copy(mirror, src); - return mirror; + if constexpr (Impl::MirrorViewType::is_same_memspace) { + // same behavior as deep_copy(src, src) + if constexpr (!alloc_prop_input::has_execution_space) + fence( + "Kokkos::create_mirror_view_and_copy: fence before returning src " + "view"); + return src; + } else { + using Space = typename alloc_prop_input::memory_space; + using Mirror = typename Impl::MirrorViewType::view_type; + + auto arg_prop_copy = Impl::with_properties_if_unset( + arg_prop, std::string{}, WithoutInitializing, + typename Space::execution_space{}); + + std::string& label = Impl::get_property(arg_prop_copy); + if (label.empty()) label = src.label(); + auto mirror = typename Mirror::non_const_type{arg_prop_copy, src.layout()}; + if constexpr (alloc_prop_input::has_execution_space) { + deep_copy(Impl::get_property(arg_prop_copy), + mirror, src); + } else + deep_copy(mirror, src); + return mirror; + } +#if defined(KOKKOS_COMPILER_NVCC) && KOKKOS_COMPILER_NVCC >= 1130 && \ + !defined(KOKKOS_COMPILER_MSVC) + __builtin_unreachable(); +#endif } // Previously when using auto here, the intel compiler 19.3 would diff --git a/lib/kokkos/core/src/Kokkos_ExecPolicy.hpp b/lib/kokkos/core/src/Kokkos_ExecPolicy.hpp index 5f251eeb26..b8d7f77deb 100644 --- a/lib/kokkos/core/src/Kokkos_ExecPolicy.hpp +++ b/lib/kokkos/core/src/Kokkos_ExecPolicy.hpp @@ -40,7 +40,12 @@ struct ParallelReduceTag {}; struct ChunkSize { int value; + explicit ChunkSize(int value_) : value(value_) {} +#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4 + template + KOKKOS_DEPRECATED_WITH_COMMENT("ChunkSize should be constructed explicitly.") ChunkSize(int value_) : value(value_) {} +#endif }; /** \brief Execution policy for work over a range of an integral type. @@ -714,6 +719,58 @@ class TeamPolicy } }; +// Execution space not provided deduces to TeamPolicy<> + +TeamPolicy()->TeamPolicy<>; + +TeamPolicy(int, int)->TeamPolicy<>; +TeamPolicy(int, int, int)->TeamPolicy<>; +TeamPolicy(int, Kokkos::AUTO_t const&)->TeamPolicy<>; +TeamPolicy(int, Kokkos::AUTO_t const&, int)->TeamPolicy<>; +TeamPolicy(int, Kokkos::AUTO_t const&, Kokkos::AUTO_t const&)->TeamPolicy<>; +TeamPolicy(int, int, Kokkos::AUTO_t const&)->TeamPolicy<>; + +// DefaultExecutionSpace deduces to TeamPolicy<> + +TeamPolicy(DefaultExecutionSpace const&, int, int)->TeamPolicy<>; +TeamPolicy(DefaultExecutionSpace const&, int, int, int)->TeamPolicy<>; +TeamPolicy(DefaultExecutionSpace const&, int, Kokkos::AUTO_t const&) + ->TeamPolicy<>; +TeamPolicy(DefaultExecutionSpace const&, int, Kokkos::AUTO_t const&, int) + ->TeamPolicy<>; +TeamPolicy(DefaultExecutionSpace const&, int, Kokkos::AUTO_t const&, + Kokkos::AUTO_t const&) + ->TeamPolicy<>; +TeamPolicy(DefaultExecutionSpace const&, int, int, Kokkos::AUTO_t const&) + ->TeamPolicy<>; + +// ES != DefaultExecutionSpace deduces to TeamPolicy + +template >> +TeamPolicy(ES const&, int, int)->TeamPolicy; + +template >> +TeamPolicy(ES const&, int, int, int)->TeamPolicy; + +template >> +TeamPolicy(ES const&, int, Kokkos::AUTO_t const&)->TeamPolicy; + +template >> +TeamPolicy(ES const&, int, Kokkos::AUTO_t const&, int)->TeamPolicy; + +template >> +TeamPolicy(ES const&, int, Kokkos::AUTO_t const&, Kokkos::AUTO_t const&) + ->TeamPolicy; + +template >> +TeamPolicy(ES const&, int, int, Kokkos::AUTO_t const&)->TeamPolicy; + namespace Impl { template @@ -968,9 +1025,9 @@ struct TeamThreadMDRange, TeamHandle> { static constexpr auto par_vector = Impl::TeamMDRangeParVector::NotParVector; static constexpr Iterate direction = - OuterDir == Iterate::Default - ? layout_iterate_type_selector::outer_iteration_pattern - : iter; + OuterDir == Iterate::Default ? Impl::layout_iterate_type_selector< + ArrayLayout>::outer_iteration_pattern + : iter; template KOKKOS_FUNCTION TeamThreadMDRange(TeamHandleType const& team_, Args&&... args) @@ -983,7 +1040,7 @@ struct TeamThreadMDRange, TeamHandle> { }; template -TeamThreadMDRange(TeamHandle const&, Args&&...) +KOKKOS_DEDUCTION_GUIDE TeamThreadMDRange(TeamHandle const&, Args&&...) ->TeamThreadMDRange, TeamHandle>; template @@ -1004,9 +1061,9 @@ struct ThreadVectorMDRange, TeamHandle> { static constexpr auto par_vector = Impl::TeamMDRangeParVector::ParVector; static constexpr Iterate direction = - OuterDir == Iterate::Default - ? layout_iterate_type_selector::outer_iteration_pattern - : iter; + OuterDir == Iterate::Default ? Impl::layout_iterate_type_selector< + ArrayLayout>::outer_iteration_pattern + : iter; template KOKKOS_INLINE_FUNCTION ThreadVectorMDRange(TeamHandleType const& team_, @@ -1020,7 +1077,7 @@ struct ThreadVectorMDRange, TeamHandle> { }; template -ThreadVectorMDRange(TeamHandle const&, Args&&...) +KOKKOS_DEDUCTION_GUIDE ThreadVectorMDRange(TeamHandle const&, Args&&...) ->ThreadVectorMDRange, TeamHandle>; template @@ -1041,9 +1098,9 @@ struct TeamVectorMDRange, TeamHandle> { static constexpr auto par_vector = Impl::TeamMDRangeParVector::ParVector; static constexpr Iterate direction = - iter == Iterate::Default - ? layout_iterate_type_selector::outer_iteration_pattern - : iter; + iter == Iterate::Default ? Impl::layout_iterate_type_selector< + ArrayLayout>::outer_iteration_pattern + : iter; template KOKKOS_INLINE_FUNCTION TeamVectorMDRange(TeamHandleType const& team_, @@ -1057,7 +1114,7 @@ struct TeamVectorMDRange, TeamHandle> { }; template -TeamVectorMDRange(TeamHandle const&, Args&&...) +KOKKOS_DEDUCTION_GUIDE TeamVectorMDRange(TeamHandle const&, Args&&...) ->TeamVectorMDRange, TeamHandle>; template #include #include +#ifdef KOKKOS_ENABLE_IMPL_MDSPAN +#include +#else +#include +#endif namespace Kokkos { + +#ifndef KOKKOS_ENABLE_IMPL_MDSPAN +constexpr size_t dynamic_extent = std::numeric_limits::max(); +#endif + namespace Experimental { -constexpr ptrdiff_t dynamic_extent = -1; - -template +template struct Extents { /* TODO @enhancement flesh this out more */ }; -template +template struct PrependExtent; -template +template struct PrependExtent, NewExtent> { using type = Extents; }; -template +template struct AppendExtent; -template +template struct AppendExtent, NewExtent> { using type = Extents; }; - } // end namespace Experimental namespace Impl { @@ -75,33 +82,32 @@ struct _parse_impl { // We have to treat the case of int**[x] specially, since it *doesn't* go // backwards -template +template struct _parse_impl, std::enable_if_t<_all_remaining_extents_dynamic::value>> - : _parse_impl> { -}; + : _parse_impl> {}; // int*(*[x])[y] should still work also (meaning int[][x][][y]) -template +template struct _parse_impl< T*, Kokkos::Experimental::Extents, std::enable_if_t::value>> { using _next = Kokkos::Experimental::AppendExtent< typename _parse_impl, void>::type, - Kokkos::Experimental::dynamic_extent>; + Kokkos::dynamic_extent>; using type = typename _next::type; }; -template +template struct _parse_impl, void> - : _parse_impl< - T, Kokkos::Experimental::Extents // TODO @pedantic this - // could be a - // narrowing cast - > {}; + : _parse_impl // TODO @pedantic + // this could be a + // narrowing cast + > {}; } // end namespace _parse_view_extents_impl @@ -111,38 +117,34 @@ struct ParseViewExtents { DataType, Kokkos::Experimental::Extents<>>::type; }; -template +template struct ApplyExtent { using type = ValueType[Ext]; }; template -struct ApplyExtent { +struct ApplyExtent { using type = ValueType*; }; -template +template struct ApplyExtent { using type = typename ApplyExtent::type[N]; }; -template +template struct ApplyExtent { using type = ValueType * [Ext]; }; template -struct ApplyExtent { - using type = - typename ApplyExtent::type*; +struct ApplyExtent { + using type = typename ApplyExtent::type*; }; template -struct ApplyExtent { - using type = - typename ApplyExtent::type[N]; +struct ApplyExtent { + using type = typename ApplyExtent::type[N]; }; } // end namespace Impl diff --git a/lib/kokkos/core/src/Kokkos_Graph.hpp b/lib/kokkos/core/src/Kokkos_Graph.hpp index 643bdcc02c..9cc6650e26 100644 --- a/lib/kokkos/core/src/Kokkos_Graph.hpp +++ b/lib/kokkos/core/src/Kokkos_Graph.hpp @@ -167,6 +167,9 @@ Graph create_graph(Closure&& arg_closure) { #include #endif #endif +#ifdef SYCL_EXT_ONEAPI_GRAPH +#include +#endif #ifdef KOKKOS_IMPL_PUBLIC_INCLUDE_NOTDEFINED_GRAPH #undef KOKKOS_IMPL_PUBLIC_INCLUDE #undef KOKKOS_IMPL_PUBLIC_INCLUDE_NOTDEFINED_GRAPH diff --git a/lib/kokkos/core/src/Kokkos_HostSpace.hpp b/lib/kokkos/core/src/Kokkos_HostSpace.hpp index a1fb0f5a67..8b5f29f95b 100644 --- a/lib/kokkos/core/src/Kokkos_HostSpace.hpp +++ b/lib/kokkos/core/src/Kokkos_HostSpace.hpp @@ -113,7 +113,6 @@ class HostSpace { const size_t arg_alloc_size, const size_t arg_logical_size = 0) const; - private: void* impl_allocate(const char* arg_label, const size_t arg_alloc_size, const size_t arg_logical_size = 0, const Kokkos::Tools::SpaceHandle = @@ -124,7 +123,6 @@ class HostSpace { const Kokkos::Tools::SpaceHandle = Kokkos::Tools::make_space_handle(name())) const; - public: /**\brief Return Name of the MemorySpace */ static constexpr const char* name() { return m_name; } diff --git a/lib/kokkos/core/src/Kokkos_Layout.hpp b/lib/kokkos/core/src/Kokkos_Layout.hpp index ca4d956784..37b80e54a8 100644 --- a/lib/kokkos/core/src/Kokkos_Layout.hpp +++ b/lib/kokkos/core/src/Kokkos_Layout.hpp @@ -217,81 +217,12 @@ enum class Iterate { Right // Right indices stride fastest }; -// To check for LayoutTiled -// This is to hide extra compile-time 'identifier' info within the LayoutTiled -// class by not relying on template specialization to include the ArgN*'s -template -struct is_layouttiled : std::false_type {}; - -template -struct is_layouttiled> - : std::true_type {}; - -namespace Experimental { - -/// LayoutTiled -// Must have Rank >= 2 -template < - Kokkos::Iterate OuterP, Kokkos::Iterate InnerP, unsigned ArgN0, - unsigned ArgN1, unsigned ArgN2 = 0, unsigned ArgN3 = 0, unsigned ArgN4 = 0, - unsigned ArgN5 = 0, unsigned ArgN6 = 0, unsigned ArgN7 = 0, - bool IsPowerOfTwo = - (Kokkos::Impl::is_integral_power_of_two(ArgN0) && - Kokkos::Impl::is_integral_power_of_two(ArgN1) && - (Kokkos::Impl::is_integral_power_of_two(ArgN2) || (ArgN2 == 0)) && - (Kokkos::Impl::is_integral_power_of_two(ArgN3) || (ArgN3 == 0)) && - (Kokkos::Impl::is_integral_power_of_two(ArgN4) || (ArgN4 == 0)) && - (Kokkos::Impl::is_integral_power_of_two(ArgN5) || (ArgN5 == 0)) && - (Kokkos::Impl::is_integral_power_of_two(ArgN6) || (ArgN6 == 0)) && - (Kokkos::Impl::is_integral_power_of_two(ArgN7) || (ArgN7 == 0)))> -struct LayoutTiled { - static_assert(IsPowerOfTwo, - "LayoutTiled must be given power-of-two tile dimensions"); - - using array_layout = LayoutTiled; - static constexpr Iterate outer_pattern = OuterP; - static constexpr Iterate inner_pattern = InnerP; - - enum { N0 = ArgN0 }; - enum { N1 = ArgN1 }; - enum { N2 = ArgN2 }; - enum { N3 = ArgN3 }; - enum { N4 = ArgN4 }; - enum { N5 = ArgN5 }; - enum { N6 = ArgN6 }; - enum { N7 = ArgN7 }; - - size_t dimension[ARRAY_LAYOUT_MAX_RANK]; - - enum : bool { is_extent_constructible = true }; - - LayoutTiled(LayoutTiled const&) = default; - LayoutTiled(LayoutTiled&&) = default; - LayoutTiled& operator=(LayoutTiled const&) = default; - LayoutTiled& operator=(LayoutTiled&&) = default; - - KOKKOS_INLINE_FUNCTION - explicit constexpr LayoutTiled(size_t argN0 = 0, size_t argN1 = 0, - size_t argN2 = 0, size_t argN3 = 0, - size_t argN4 = 0, size_t argN5 = 0, - size_t argN6 = 0, size_t argN7 = 0) - : dimension{argN0, argN1, argN2, argN3, argN4, argN5, argN6, argN7} {} - - friend bool operator==(const LayoutTiled& left, const LayoutTiled& right) { - for (unsigned int rank = 0; rank < ARRAY_LAYOUT_MAX_RANK; ++rank) - if (left.dimension[rank] != right.dimension[rank]) return false; - return true; - } - - friend bool operator!=(const LayoutTiled& left, const LayoutTiled& right) { - return !(left == right); - } -}; - -} // namespace Experimental +#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4 +template +struct KOKKOS_DEPRECATED is_layouttiled : std::false_type {}; +#endif +namespace Impl { // For use with view_copy template struct layout_iterate_type_selector { @@ -320,42 +251,13 @@ struct layout_iterate_type_selector { static const Kokkos::Iterate inner_iteration_pattern = Kokkos::Iterate::Default; }; +} // namespace Impl -template -struct layout_iterate_type_selector> { - static const Kokkos::Iterate outer_iteration_pattern = Kokkos::Iterate::Left; - static const Kokkos::Iterate inner_iteration_pattern = Kokkos::Iterate::Left; -}; - -template -struct layout_iterate_type_selector> { - static const Kokkos::Iterate outer_iteration_pattern = Kokkos::Iterate::Right; - static const Kokkos::Iterate inner_iteration_pattern = Kokkos::Iterate::Left; -}; - -template -struct layout_iterate_type_selector> { - static const Kokkos::Iterate outer_iteration_pattern = Kokkos::Iterate::Left; - static const Kokkos::Iterate inner_iteration_pattern = Kokkos::Iterate::Right; -}; - -template -struct layout_iterate_type_selector> { - static const Kokkos::Iterate outer_iteration_pattern = Kokkos::Iterate::Right; - static const Kokkos::Iterate inner_iteration_pattern = Kokkos::Iterate::Right; -}; +#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4 +template +using layout_iterate_type_selector KOKKOS_DEPRECATED = + Impl::layout_iterate_type_selector; +#endif } // namespace Kokkos diff --git a/lib/kokkos/core/src/Kokkos_Macros.hpp b/lib/kokkos/core/src/Kokkos_Macros.hpp index b255d2a519..0a0acd303f 100644 --- a/lib/kokkos/core/src/Kokkos_Macros.hpp +++ b/lib/kokkos/core/src/Kokkos_Macros.hpp @@ -55,9 +55,22 @@ #ifndef KOKKOS_DONT_INCLUDE_CORE_CONFIG_H #include +#include #include #endif +#if !defined(KOKKOS_ENABLE_CXX17) +#if __has_include() +#include +#else +#include +#endif +#if defined(_GLIBCXX_RELEASE) && _GLIBCXX_RELEASE < 10 +#error \ + "Compiling with support for C++20 or later requires a libstdc++ version later than 9" +#endif +#endif + //---------------------------------------------------------------------------- /** Pick up compiler specific #define macros: * @@ -332,6 +345,10 @@ #define KOKKOS_DEFAULTED_FUNCTION #endif +#if !defined(KOKKOS_DEDUCTION_GUIDE) +#define KOKKOS_DEDUCTION_GUIDE +#endif + #if !defined(KOKKOS_IMPL_HOST_FUNCTION) #define KOKKOS_IMPL_HOST_FUNCTION #endif @@ -562,8 +579,44 @@ static constexpr bool kokkos_omp_on_host() { return false; } #define KOKKOS_IMPL_WARNING(desc) KOKKOS_IMPL_DO_PRAGMA(message(#desc)) #endif +// clang-format off +#if defined(__NVCOMPILER) + #define KOKKOS_IMPL_DISABLE_DEPRECATED_WARNINGS_PUSH() \ + _Pragma("diag_suppress 1216") + #define KOKKOS_IMPL_DISABLE_DEPRECATED_WARNINGS_POP() \ + _Pragma("diag_default 1216") +#elif defined(__EDG__) + #define KOKKOS_IMPL_DISABLE_DEPRECATED_WARNINGS_PUSH() \ + _Pragma("warning push") \ + _Pragma("warning disable 1478") + #define KOKKOS_IMPL_DISABLE_DEPRECATED_WARNINGS_POP() \ + _Pragma("warning pop") +#elif defined(__GNUC__) || defined(__clang__) + #define KOKKOS_IMPL_DISABLE_DEPRECATED_WARNINGS_PUSH() \ + _Pragma("GCC diagnostic push") \ + _Pragma("GCC diagnostic ignored \"-Wdeprecated-declarations\"") + #define KOKKOS_IMPL_DISABLE_DEPRECATED_WARNINGS_POP() \ + _Pragma("GCC diagnostic pop") +#elif defined(_MSC_VER) + #define KOKKOS_IMPL_DISABLE_DEPRECATED_WARNINGS_PUSH() \ + _Pragma("warning(push)") \ + _Pragma("warning(disable: 4996)") + #define KOKKOS_IMPL_DISABLE_DEPRECATED_WARNINGS_POP() \ + _Pragma("warning(pop)") +#else + #define KOKKOS_IMPL_DISABLE_DEPRECATED_WARNINGS_PUSH() + #define KOKKOS_IMPL_DISABLE_DEPRECATED_WARNINGS_POP() +#endif +// clang-format on + #define KOKKOS_ATTRIBUTE_NODISCARD [[nodiscard]] +#ifndef KOKKOS_ENABLE_CXX17 +#define KOKKOS_IMPL_ATTRIBUTE_UNLIKELY [[unlikely]] +#else +#define KOKKOS_IMPL_ATTRIBUTE_UNLIKELY +#endif + #if (defined(KOKKOS_COMPILER_GNU) || defined(KOKKOS_COMPILER_CLANG) || \ defined(KOKKOS_COMPILER_INTEL) || defined(KOKKOS_COMPILER_INTEL_LLVM) || \ defined(KOKKOS_COMPILER_NVHPC)) && \ diff --git a/lib/kokkos/core/src/Kokkos_MathematicalFunctions.hpp b/lib/kokkos/core/src/Kokkos_MathematicalFunctions.hpp index 3fead8dd29..19967782e5 100644 --- a/lib/kokkos/core/src/Kokkos_MathematicalFunctions.hpp +++ b/lib/kokkos/core/src/Kokkos_MathematicalFunctions.hpp @@ -277,12 +277,20 @@ KOKKOS_INLINE_FUNCTION long long abs(long long n) { #endif } KOKKOS_INLINE_FUNCTION float abs(float x) { +#ifdef KOKKOS_ENABLE_SYCL + return sycl::fabs(x); // sycl::abs is only provided for integral types +#else using KOKKOS_IMPL_MATH_FUNCTIONS_NAMESPACE::abs; return abs(x); +#endif } KOKKOS_INLINE_FUNCTION double abs(double x) { +#ifdef KOKKOS_ENABLE_SYCL + return sycl::fabs(x); // sycl::abs is only provided for integral types +#else using KOKKOS_IMPL_MATH_FUNCTIONS_NAMESPACE::abs; return abs(x); +#endif } inline long double abs(long double x) { using std::abs; diff --git a/lib/kokkos/core/src/Kokkos_Pair.hpp b/lib/kokkos/core/src/Kokkos_Pair.hpp index 9be8d8d7aa..e569fefc14 100644 --- a/lib/kokkos/core/src/Kokkos_Pair.hpp +++ b/lib/kokkos/core/src/Kokkos_Pair.hpp @@ -413,12 +413,13 @@ KOKKOS_FORCEINLINE_FUNCTION pair tie(T1& x, T2& y) { return (pair(x, y)); } +#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4 // // Specialization of Kokkos::pair for a \c void second argument. This // is not actually a "pair"; it only contains one element, the first. // template -struct pair { +struct KOKKOS_DEPRECATED pair { using first_type = T1; using second_type = void; @@ -448,41 +449,48 @@ struct pair { // Specialization of relational operators for Kokkos::pair. // +#if defined(KOKKOS_COMPILER_GNU) && (KOKKOS_COMPILER_GNU < 1110) +KOKKOS_IMPL_DISABLE_DEPRECATED_WARNINGS_PUSH() +#endif template -KOKKOS_FORCEINLINE_FUNCTION constexpr bool operator==( +KOKKOS_DEPRECATED KOKKOS_FORCEINLINE_FUNCTION constexpr bool operator==( const pair& lhs, const pair& rhs) { return lhs.first == rhs.first; } template -KOKKOS_FORCEINLINE_FUNCTION constexpr bool operator!=( +KOKKOS_DEPRECATED KOKKOS_FORCEINLINE_FUNCTION constexpr bool operator!=( const pair& lhs, const pair& rhs) { return !(lhs == rhs); } template -KOKKOS_FORCEINLINE_FUNCTION constexpr bool operator<( +KOKKOS_DEPRECATED KOKKOS_FORCEINLINE_FUNCTION constexpr bool operator<( const pair& lhs, const pair& rhs) { return lhs.first < rhs.first; } template -KOKKOS_FORCEINLINE_FUNCTION constexpr bool operator<=( +KOKKOS_DEPRECATED KOKKOS_FORCEINLINE_FUNCTION constexpr bool operator<=( const pair& lhs, const pair& rhs) { return !(rhs < lhs); } template -KOKKOS_FORCEINLINE_FUNCTION constexpr bool operator>( +KOKKOS_DEPRECATED KOKKOS_FORCEINLINE_FUNCTION constexpr bool operator>( const pair& lhs, const pair& rhs) { return rhs < lhs; } template -KOKKOS_FORCEINLINE_FUNCTION constexpr bool operator>=( +KOKKOS_DEPRECATED KOKKOS_FORCEINLINE_FUNCTION constexpr bool operator>=( const pair& lhs, const pair& rhs) { return !(lhs < rhs); } +#if defined(KOKKOS_COMPILER_GNU) && (KOKKOS_COMPILER_GNU < 1110) +KOKKOS_IMPL_DISABLE_DEPRECATED_WARNINGS_POP() +#endif +#endif namespace Impl { template diff --git a/lib/kokkos/core/src/Kokkos_Parallel.hpp b/lib/kokkos/core/src/Kokkos_Parallel.hpp index 484f6c0d5f..122239df79 100644 --- a/lib/kokkos/core/src/Kokkos_Parallel.hpp +++ b/lib/kokkos/core/src/Kokkos_Parallel.hpp @@ -137,9 +137,9 @@ inline void parallel_for(const std::string& str, const ExecPolicy& policy, ExecPolicy inner_policy = policy; Kokkos::Tools::Impl::begin_parallel_for(inner_policy, functor, str, kpID); - Kokkos::Impl::shared_allocation_tracking_disable(); - Impl::ParallelFor closure(functor, inner_policy); - Kokkos::Impl::shared_allocation_tracking_enable(); + auto closure = + Kokkos::Impl::construct_with_shared_allocation_tracking_disabled< + Impl::ParallelFor>(functor, inner_policy); closure.execute(); @@ -352,10 +352,10 @@ inline void parallel_scan(const std::string& str, const ExecutionPolicy& policy, ExecutionPolicy inner_policy = policy; Kokkos::Tools::Impl::begin_parallel_scan(inner_policy, functor, str, kpID); - Kokkos::Impl::shared_allocation_tracking_disable(); - Impl::ParallelScan closure(functor, - inner_policy); - Kokkos::Impl::shared_allocation_tracking_enable(); + auto closure = + Kokkos::Impl::construct_with_shared_allocation_tracking_disabled< + Impl::ParallelScan>(functor, + inner_policy); closure.execute(); @@ -398,18 +398,19 @@ inline void parallel_scan(const std::string& str, const ExecutionPolicy& policy, Kokkos::Tools::Impl::begin_parallel_scan(inner_policy, functor, str, kpID); if constexpr (Kokkos::is_view::value) { - Kokkos::Impl::shared_allocation_tracking_disable(); - Impl::ParallelScanWithTotal - closure(functor, inner_policy, return_value); - Kokkos::Impl::shared_allocation_tracking_enable(); + auto closure = + Kokkos::Impl::construct_with_shared_allocation_tracking_disabled< + Impl::ParallelScanWithTotal>( + functor, inner_policy, return_value); closure.execute(); } else { - Kokkos::Impl::shared_allocation_tracking_disable(); Kokkos::View view(&return_value); - Impl::ParallelScanWithTotal - closure(functor, inner_policy, view); - Kokkos::Impl::shared_allocation_tracking_enable(); + auto closure = + Kokkos::Impl::construct_with_shared_allocation_tracking_disabled< + Impl::ParallelScanWithTotal>(functor, inner_policy, + view); closure.execute(); } diff --git a/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp b/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp index d499eba6dc..53913266f1 100644 --- a/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp +++ b/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp @@ -72,7 +72,7 @@ struct Sum { }; template -Sum(View const&) +KOKKOS_DEDUCTION_GUIDE Sum(View const&) ->Sum::memory_space>; template @@ -117,7 +117,7 @@ struct Prod { }; template -Prod(View const&) +KOKKOS_DEDUCTION_GUIDE Prod(View const&) ->Prod::memory_space>; template @@ -164,7 +164,7 @@ struct Min { }; template -Min(View const&) +KOKKOS_DEDUCTION_GUIDE Min(View const&) ->Min::memory_space>; template @@ -212,7 +212,7 @@ struct Max { }; template -Max(View const&) +KOKKOS_DEDUCTION_GUIDE Max(View const&) ->Max::memory_space>; template @@ -258,7 +258,7 @@ struct LAnd { }; template -LAnd(View const&) +KOKKOS_DEDUCTION_GUIDE LAnd(View const&) ->LAnd::memory_space>; template @@ -305,7 +305,7 @@ struct LOr { }; template -LOr(View const&) +KOKKOS_DEDUCTION_GUIDE LOr(View const&) ->LOr::memory_space>; template @@ -352,7 +352,7 @@ struct BAnd { }; template -BAnd(View const&) +KOKKOS_DEDUCTION_GUIDE BAnd(View const&) ->BAnd::memory_space>; template @@ -399,7 +399,7 @@ struct BOr { }; template -BOr(View const&) +KOKKOS_DEDUCTION_GUIDE BOr(View const&) ->BOr::memory_space>; template @@ -458,7 +458,8 @@ struct MinLoc { }; template -MinLoc(View, Properties...> const&) +KOKKOS_DEDUCTION_GUIDE MinLoc( + View, Properties...> const&) ->MinLoc, Properties...>::memory_space>; @@ -513,7 +514,8 @@ struct MaxLoc { }; template -MaxLoc(View, Properties...> const&) +KOKKOS_DEDUCTION_GUIDE MaxLoc( + View, Properties...> const&) ->MaxLoc, Properties...>::memory_space>; @@ -577,7 +579,7 @@ struct MinMax { }; template -MinMax(View, Properties...> const&) +KOKKOS_DEDUCTION_GUIDE MinMax(View, Properties...> const&) ->MinMax, Properties...>::memory_space>; @@ -646,7 +648,8 @@ struct MinMaxLoc { }; template -MinMaxLoc(View, Properties...> const&) +KOKKOS_DEDUCTION_GUIDE MinMaxLoc( + View, Properties...> const&) ->MinMaxLoc, Properties...>::memory_space>; @@ -713,7 +716,8 @@ struct MaxFirstLoc { }; template -MaxFirstLoc(View, Properties...> const&) +KOKKOS_DEDUCTION_GUIDE MaxFirstLoc( + View, Properties...> const&) ->MaxFirstLoc, Properties...>::memory_space>; @@ -782,7 +786,7 @@ struct MaxFirstLocCustomComparator { template -MaxFirstLocCustomComparator( +KOKKOS_DEDUCTION_GUIDE MaxFirstLocCustomComparator( View, Properties...> const&, ComparatorType) ->MaxFirstLocCustomComparator, @@ -846,7 +850,8 @@ struct MinFirstLoc { }; template -MinFirstLoc(View, Properties...> const&) +KOKKOS_DEDUCTION_GUIDE MinFirstLoc( + View, Properties...> const&) ->MinFirstLoc, Properties...>::memory_space>; @@ -915,7 +920,7 @@ struct MinFirstLocCustomComparator { template -MinFirstLocCustomComparator( +KOKKOS_DEDUCTION_GUIDE MinFirstLocCustomComparator( View, Properties...> const&, ComparatorType) ->MinFirstLocCustomComparator, @@ -990,7 +995,8 @@ struct MinMaxFirstLastLoc { }; template -MinMaxFirstLastLoc(View, Properties...> const&) +KOKKOS_DEDUCTION_GUIDE MinMaxFirstLastLoc( + View, Properties...> const&) ->MinMaxFirstLastLoc, Properties...>::memory_space>; @@ -1069,7 +1075,7 @@ struct MinMaxFirstLastLocCustomComparator { template -MinMaxFirstLastLocCustomComparator( +KOKKOS_DEDUCTION_GUIDE MinMaxFirstLastLocCustomComparator( View, Properties...> const&, ComparatorType) ->MinMaxFirstLastLocCustomComparator< Scalar, Index, ComparatorType, @@ -1133,7 +1139,8 @@ struct FirstLoc { }; template -FirstLoc(View, Properties...> const&) +KOKKOS_DEDUCTION_GUIDE FirstLoc( + View, Properties...> const&) ->FirstLoc, Properties...>::memory_space>; @@ -1194,7 +1201,7 @@ struct LastLoc { }; template -LastLoc(View, Properties...> const&) +KOKKOS_DEDUCTION_GUIDE LastLoc(View, Properties...> const&) ->LastLoc, Properties...>::memory_space>; @@ -1261,7 +1268,8 @@ struct StdIsPartitioned { }; template -StdIsPartitioned(View, Properties...> const&) +KOKKOS_DEDUCTION_GUIDE StdIsPartitioned( + View, Properties...> const&) ->StdIsPartitioned, Properties...>::memory_space>; @@ -1323,7 +1331,8 @@ struct StdPartitionPoint { }; template -StdPartitionPoint(View, Properties...> const&) +KOKKOS_DEDUCTION_GUIDE StdPartitionPoint( + View, Properties...> const&) ->StdPartitionPoint, Properties...>::memory_space>; @@ -1502,18 +1511,18 @@ struct ParallelReduceAdaptor { using Analysis = FunctorAnalysis; - Kokkos::Impl::shared_allocation_tracking_disable(); - CombinedFunctorReducer functor_reducer( - functor, typename Analysis::Reducer( - ReducerSelector::select(functor, return_value))); - // FIXME Remove "Wrapper" once all backends implement the new interface - Impl::ParallelReduce::execution_space> - closure(functor_reducer, inner_policy, - return_value_adapter::return_value(return_value, functor)); - Kokkos::Impl::shared_allocation_tracking_enable(); + using CombinedFunctorReducerType = + CombinedFunctorReducer; + auto closure = construct_with_shared_allocation_tracking_disabled< + Impl::ParallelReduce::execution_space>>( + CombinedFunctorReducerType( + functor, typename Analysis::Reducer( + ReducerSelector::select(functor, return_value))), + inner_policy, + return_value_adapter::return_value(return_value, functor)); closure.execute(); Kokkos::Tools::Impl::end_parallel_reduce( diff --git a/lib/kokkos/core/src/Kokkos_View.hpp b/lib/kokkos/core/src/Kokkos_View.hpp index 484a0e6f62..820a40a5f5 100644 --- a/lib/kokkos/core/src/Kokkos_View.hpp +++ b/lib/kokkos/core/src/Kokkos_View.hpp @@ -38,6 +38,8 @@ static_assert(false, #ifdef KOKKOS_ENABLE_IMPL_MDSPAN #include +#include +#include #endif #include @@ -372,6 +374,35 @@ struct ViewTraits { //------------------------------------ }; +#ifdef KOKKOS_ENABLE_IMPL_MDSPAN +namespace Impl { +struct UnsupportedKokkosArrayLayout; + +template +struct MDSpanViewTraits { + using mdspan_type = UnsupportedKokkosArrayLayout; +}; + +// "Natural" mdspan for a view if the View's ArrayLayout is supported. +template +struct MDSpanViewTraits::type>> { + using index_type = std::size_t; + using extents_type = + typename Impl::ExtentsFromDataType::type; + using mdspan_layout_type = + typename Impl::LayoutFromArrayLayout::type; + using accessor_type = Impl::SpaceAwareAccessor< + typename Traits::memory_space, + Kokkos::default_accessor>; + using mdspan_type = mdspan; +}; +} // namespace Impl +#endif // KOKKOS_ENABLE_IMPL_MDSPAN + /** \class View * \brief View to an array of data. * @@ -522,7 +553,6 @@ constexpr bool is_assignable(const Kokkos::View& dst, //---------------------------------------------------------------------------- #include -#include //---------------------------------------------------------------------------- //---------------------------------------------------------------------------- @@ -923,57 +953,30 @@ class View : public ViewTraits { template KOKKOS_FORCEINLINE_FUNCTION std::enable_if_t< (Kokkos::Impl::always_true::value && // - (2 == rank) && is_default_map && is_layout_left && (rank_dynamic == 0)), + (2 == rank) && is_default_map && + (is_layout_left || is_layout_right || is_layout_stride)), reference_type> operator()(I0 i0, I1 i1) const { check_operator_parens_valid_args(i0, i1); KOKKOS_IMPL_VIEW_OPERATOR_VERIFY(m_track, m_map, i0, i1) - return m_map.m_impl_handle[i0 + m_map.m_impl_offset.m_dim.N0 * i1]; - } - - template - KOKKOS_FORCEINLINE_FUNCTION std::enable_if_t< - (Kokkos::Impl::always_true::value && // - (2 == rank) && is_default_map && is_layout_left && (rank_dynamic != 0)), - reference_type> - operator()(I0 i0, I1 i1) const { - check_operator_parens_valid_args(i0, i1); - KOKKOS_IMPL_VIEW_OPERATOR_VERIFY(m_track, m_map, i0, i1) - return m_map.m_impl_handle[i0 + m_map.m_impl_offset.m_stride * i1]; - } - - template - KOKKOS_FORCEINLINE_FUNCTION std::enable_if_t< - (Kokkos::Impl::always_true::value && // - (2 == rank) && is_default_map && is_layout_right && (rank_dynamic == 0)), - reference_type> - operator()(I0 i0, I1 i1) const { - check_operator_parens_valid_args(i0, i1); - KOKKOS_IMPL_VIEW_OPERATOR_VERIFY(m_track, m_map, i0, i1) - return m_map.m_impl_handle[i1 + m_map.m_impl_offset.m_dim.N1 * i0]; - } - - template - KOKKOS_FORCEINLINE_FUNCTION std::enable_if_t< - (Kokkos::Impl::always_true::value && // - (2 == rank) && is_default_map && is_layout_right && (rank_dynamic != 0)), - reference_type> - operator()(I0 i0, I1 i1) const { - check_operator_parens_valid_args(i0, i1); - KOKKOS_IMPL_VIEW_OPERATOR_VERIFY(m_track, m_map, i0, i1) - return m_map.m_impl_handle[i1 + m_map.m_impl_offset.m_stride * i0]; - } - - template - KOKKOS_FORCEINLINE_FUNCTION - std::enable_if_t<(Kokkos::Impl::always_true::value && // - (2 == rank) && is_default_map && is_layout_stride), - reference_type> - operator()(I0 i0, I1 i1) const { - check_operator_parens_valid_args(i0, i1); - KOKKOS_IMPL_VIEW_OPERATOR_VERIFY(m_track, m_map, i0, i1) - return m_map.m_impl_handle[i0 * m_map.m_impl_offset.m_stride.S0 + - i1 * m_map.m_impl_offset.m_stride.S1]; + if constexpr (is_layout_left) { + if constexpr (rank_dynamic == 0) + return m_map.m_impl_handle[i0 + m_map.m_impl_offset.m_dim.N0 * i1]; + else + return m_map.m_impl_handle[i0 + m_map.m_impl_offset.m_stride * i1]; + } else if constexpr (is_layout_right) { + if constexpr (rank_dynamic == 0) + return m_map.m_impl_handle[i1 + m_map.m_impl_offset.m_dim.N1 * i0]; + else + return m_map.m_impl_handle[i1 + m_map.m_impl_offset.m_stride * i0]; + } else { + static_assert(is_layout_stride); + return m_map.m_impl_handle[i0 * m_map.m_impl_offset.m_stride.S0 + + i1 * m_map.m_impl_offset.m_stride.S1]; + } +#if defined KOKKOS_COMPILER_INTEL + __builtin_unreachable(); +#endif } // Rank 0 -> 8 operator() except for rank-1 and rank-2 with default map which @@ -1066,57 +1069,30 @@ class View : public ViewTraits { template KOKKOS_FORCEINLINE_FUNCTION std::enable_if_t< (Kokkos::Impl::always_true::value && (2 == rank) && - is_default_map && is_layout_left && (rank_dynamic == 0)), + is_default_map && + (is_layout_left || is_layout_right || is_layout_stride)), reference_type> access(I0 i0, I1 i1, Is... extra) const { check_access_member_function_valid_args(i0, i1, extra...); KOKKOS_IMPL_VIEW_OPERATOR_VERIFY(m_track, m_map, i0, i1, extra...) - return m_map.m_impl_handle[i0 + m_map.m_impl_offset.m_dim.N0 * i1]; - } - - template - KOKKOS_FORCEINLINE_FUNCTION std::enable_if_t< - (Kokkos::Impl::always_true::value && (2 == rank) && - is_default_map && is_layout_left && (rank_dynamic != 0)), - reference_type> - access(I0 i0, I1 i1, Is... extra) const { - check_access_member_function_valid_args(i0, i1, extra...); - KOKKOS_IMPL_VIEW_OPERATOR_VERIFY(m_track, m_map, i0, i1, extra...) - return m_map.m_impl_handle[i0 + m_map.m_impl_offset.m_stride * i1]; - } - - template - KOKKOS_FORCEINLINE_FUNCTION std::enable_if_t< - (Kokkos::Impl::always_true::value && (2 == rank) && - is_default_map && is_layout_right && (rank_dynamic == 0)), - reference_type> - access(I0 i0, I1 i1, Is... extra) const { - check_access_member_function_valid_args(i0, i1, extra...); - KOKKOS_IMPL_VIEW_OPERATOR_VERIFY(m_track, m_map, i0, i1, extra...) - return m_map.m_impl_handle[i1 + m_map.m_impl_offset.m_dim.N1 * i0]; - } - - template - KOKKOS_FORCEINLINE_FUNCTION std::enable_if_t< - (Kokkos::Impl::always_true::value && (2 == rank) && - is_default_map && is_layout_right && (rank_dynamic != 0)), - reference_type> - access(I0 i0, I1 i1, Is... extra) const { - check_access_member_function_valid_args(i0, i1, extra...); - KOKKOS_IMPL_VIEW_OPERATOR_VERIFY(m_track, m_map, i0, i1, extra...) - return m_map.m_impl_handle[i1 + m_map.m_impl_offset.m_stride * i0]; - } - - template - KOKKOS_FORCEINLINE_FUNCTION - std::enable_if_t<(Kokkos::Impl::always_true::value && - (2 == rank) && is_default_map && is_layout_stride), - reference_type> - access(I0 i0, I1 i1, Is... extra) const { - check_access_member_function_valid_args(i0, i1, extra...); - KOKKOS_IMPL_VIEW_OPERATOR_VERIFY(m_track, m_map, i0, i1, extra...) - return m_map.m_impl_handle[i0 * m_map.m_impl_offset.m_stride.S0 + - i1 * m_map.m_impl_offset.m_stride.S1]; + if constexpr (is_layout_left) { + if constexpr (rank_dynamic == 0) + return m_map.m_impl_handle[i0 + m_map.m_impl_offset.m_dim.N0 * i1]; + else + return m_map.m_impl_handle[i0 + m_map.m_impl_offset.m_stride * i1]; + } else if constexpr (is_layout_right) { + if constexpr (rank_dynamic == 0) + return m_map.m_impl_handle[i1 + m_map.m_impl_offset.m_dim.N1 * i0]; + else + return m_map.m_impl_handle[i1 + m_map.m_impl_offset.m_stride * i0]; + } else { + static_assert(is_layout_stride); + return m_map.m_impl_handle[i0 * m_map.m_impl_offset.m_stride.S0 + + i1 * m_map.m_impl_offset.m_stride.S1]; + } +#if defined KOKKOS_COMPILER_INTEL + __builtin_unreachable(); +#endif } //------------------------------ @@ -1442,8 +1418,7 @@ class View : public ViewTraits { std::is_same_v || std::is_same_v || - is_layouttiled::value) { + Kokkos::LayoutStride>) { size_t i0 = arg_layout.dimension[0]; size_t i1 = arg_layout.dimension[1]; size_t i2 = arg_layout.dimension[2]; @@ -1495,8 +1470,7 @@ class View : public ViewTraits { std::is_same_v || std::is_same_v || - is_layouttiled::value) { + Kokkos::LayoutStride>) { size_t i0 = arg_layout.dimension[0]; size_t i1 = arg_layout.dimension[1]; size_t i2 = arg_layout.dimension[2]; @@ -1725,6 +1699,79 @@ class View : public ViewTraits { "Layout is not constructible from extent arguments. Use " "overload taking a layout object instead."); } + + //---------------------------------------- + // MDSpan converting constructors +#ifdef KOKKOS_ENABLE_IMPL_MDSPAN + template ::mdspan_type> + KOKKOS_INLINE_FUNCTION +#ifndef KOKKOS_ENABLE_CXX17 + explicit(traits::is_managed) +#endif + View(const typename Impl::MDSpanViewTraits::mdspan_type& mds, + std::enable_if_t< + !std::is_same_v>* = + nullptr) + : View(mds.data_handle(), + Impl::array_layout_from_mapping< + typename traits::array_layout, + typename Impl::MDSpanViewTraits::mdspan_type>( + mds.mapping())) { + } + + template + KOKKOS_INLINE_FUNCTION +#ifndef KOKKOS_ENABLE_CXX17 + explicit(!std::is_convertible_v< + Kokkos::mdspan, + typename Impl::MDSpanViewTraits::mdspan_type>) +#endif + View(const Kokkos::mdspan& mds) + : View(typename Impl::MDSpanViewTraits::mdspan_type(mds)) { + } + + //---------------------------------------- + // Conversion to MDSpan + template ::mdspan_type, + typename = std::enable_if_t, + std::false_type, + std::is_assignable, + ImplNaturalMDSpanType>>::value>> + KOKKOS_INLINE_FUNCTION constexpr operator mdspan< + OtherElementType, OtherExtents, OtherLayoutPolicy, OtherAccessor>() { + using mdspan_type = typename Impl::MDSpanViewTraits::mdspan_type; + return mdspan_type{data(), + Impl::mapping_from_view_mapping(m_map)}; + } + + template >, + typename = std::enable_if_t>> + KOKKOS_INLINE_FUNCTION constexpr auto to_mdspan( + const OtherAccessorType& other_accessor = + typename Impl::MDSpanViewTraits::accessor_type()) { + using mdspan_type = typename Impl::MDSpanViewTraits::mdspan_type; + using ret_mdspan_type = + mdspan; + return ret_mdspan_type{data(), + Impl::mapping_from_view_mapping(m_map), + other_accessor}; + } +#endif // KOKKOS_ENABLE_IMPL_MDSPAN }; template @@ -1878,23 +1925,6 @@ KOKKOS_INLINE_FUNCTION bool operator!=(const View& lhs, namespace Kokkos { namespace Impl { -inline void shared_allocation_tracking_disable() { - Kokkos::Impl::SharedAllocationRecord::tracking_disable(); -} - -inline void shared_allocation_tracking_enable() { - Kokkos::Impl::SharedAllocationRecord::tracking_enable(); -} - -} /* namespace Impl */ -} /* namespace Kokkos */ - -//---------------------------------------------------------------------------- -//---------------------------------------------------------------------------- - -namespace Kokkos { -namespace Impl { - template struct CommonViewValueType; diff --git a/lib/kokkos/core/src/OpenACC/Kokkos_OpenACCSpace.cpp b/lib/kokkos/core/src/OpenACC/Kokkos_OpenACCSpace.cpp index acc0dcd3c6..c8a5d28ba8 100644 --- a/lib/kokkos/core/src/OpenACC/Kokkos_OpenACCSpace.cpp +++ b/lib/kokkos/core/src/OpenACC/Kokkos_OpenACCSpace.cpp @@ -67,16 +67,7 @@ void *Kokkos::Experimental::OpenACCSpace::impl_allocate( ptr = acc_malloc(arg_alloc_size); if (!ptr) { - size_t alignment = 1; // OpenACC does not handle alignment - using Kokkos::Experimental::RawMemoryAllocationFailure; - auto failure_mode = - arg_alloc_size > 0 - ? RawMemoryAllocationFailure::FailureMode::OutOfMemoryError - : RawMemoryAllocationFailure::FailureMode::InvalidAllocationSize; - auto alloc_mechanism = - RawMemoryAllocationFailure::AllocationMechanism::OpenACCMalloc; - throw RawMemoryAllocationFailure(arg_alloc_size, alignment, failure_mode, - alloc_mechanism); + Kokkos::Impl::throw_bad_alloc(name(), arg_alloc_size, arg_label); } if (Kokkos::Profiling::profileLibraryLoaded()) { diff --git a/lib/kokkos/core/src/OpenACC/Kokkos_OpenACC_ParallelFor_Team.hpp b/lib/kokkos/core/src/OpenACC/Kokkos_OpenACC_ParallelFor_Team.hpp index 4fce680aef..2b98018e3b 100644 --- a/lib/kokkos/core/src/OpenACC/Kokkos_OpenACC_ParallelFor_Team.hpp +++ b/lib/kokkos/core/src/OpenACC/Kokkos_OpenACC_ParallelFor_Team.hpp @@ -44,10 +44,12 @@ class Kokkos::Impl::ParallelFor, auto team_size = m_policy.team_size(); auto vector_length = m_policy.impl_vector_length(); + int const async_arg = m_policy.space().acc_async_queue(); + auto const a_functor(m_functor); #pragma acc parallel loop gang vector num_gangs(league_size) \ - vector_length(team_size* vector_length) copyin(a_functor) + vector_length(team_size* vector_length) copyin(a_functor) async(async_arg) for (int i = 0; i < league_size * team_size * vector_length; i++) { int league_id = i / (team_size * vector_length); typename Policy::member_type team(league_id, league_size, team_size, @@ -145,10 +147,12 @@ class Kokkos::Impl::ParallelFor, auto team_size = m_policy.team_size(); auto vector_length = m_policy.impl_vector_length(); + int const async_arg = m_policy.space().acc_async_queue(); + auto const a_functor(m_functor); #pragma acc parallel loop gang num_gangs(league_size) num_workers(team_size) \ - vector_length(vector_length) copyin(a_functor) + vector_length(vector_length) copyin(a_functor) async(async_arg) for (int i = 0; i < league_size; i++) { int league_id = i; typename Policy::member_type team(league_id, league_size, team_size, diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP.cpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP.cpp index 81f2c5c305..82199d0d72 100644 --- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP.cpp +++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP.cpp @@ -72,9 +72,28 @@ int OpenMP::concurrency(OpenMP const &instance) { int OpenMP::concurrency() const { return impl_thread_pool_size(); } #endif +void OpenMP::impl_static_fence(std::string const &name) { + Kokkos::Tools::Experimental::Impl::profile_fence_event( + name, + Kokkos::Tools::Experimental::SpecialSynchronizationCases:: + GlobalDeviceSynchronization, + []() { + std::lock_guard lock_all_instances( + Impl::OpenMPInternal::all_instances_mutex); + for (auto *instance_ptr : Impl::OpenMPInternal::all_instances) { + std::lock_guard lock_instance( + instance_ptr->m_instance_mutex); + } + }); +} + void OpenMP::fence(const std::string &name) const { Kokkos::Tools::Experimental::Impl::profile_fence_event( - name, Kokkos::Tools::Experimental::Impl::DirectFenceIDHandle{1}, []() {}); + name, Kokkos::Tools::Experimental::Impl::DirectFenceIDHandle{1}, + [this]() { + auto *internal_instance = this->impl_internal_space_instance(); + std::lock_guard lock(internal_instance->m_instance_mutex); + }); } bool OpenMP::impl_is_initialized() noexcept { diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP.hpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP.hpp index 11292af84a..a403909f67 100644 --- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP.hpp +++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP.hpp @@ -67,7 +67,15 @@ class OpenMP { OpenMP(); - OpenMP(int pool_size); + explicit OpenMP(int pool_size); + +#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4 + template + KOKKOS_DEPRECATED_WITH_COMMENT( + "OpenMP execution space should be constructed explicitly.") + OpenMP(int pool_size) + : OpenMP(pool_size) {} +#endif /// \brief Print configuration information to the given output stream. void print_configuration(std::ostream& os, bool verbose = false) const; @@ -146,14 +154,6 @@ inline int OpenMP::impl_thread_pool_rank() noexcept { KOKKOS_IF_ON_DEVICE((return -1;)) } -inline void OpenMP::impl_static_fence(std::string const& name) { - Kokkos::Tools::Experimental::Impl::profile_fence_event( - name, - Kokkos::Tools::Experimental::SpecialSynchronizationCases:: - GlobalDeviceSynchronization, - []() {}); -} - inline bool OpenMP::is_asynchronous(OpenMP const& /*instance*/) noexcept { return false; } diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Instance.cpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Instance.cpp index 32172fbc6c..0f4c7d6052 100644 --- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Instance.cpp +++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Instance.cpp @@ -34,18 +34,8 @@ namespace Kokkos { namespace Impl { -void OpenMPInternal::acquire_lock() { - while (1 == desul::atomic_compare_exchange(&m_pool_mutex, 0, 1, - desul::MemoryOrderAcquire(), - desul::MemoryScopeDevice())) { - // do nothing - } -} - -void OpenMPInternal::release_lock() { - desul::atomic_store(&m_pool_mutex, 0, desul::MemoryOrderRelease(), - desul::MemoryScopeDevice()); -} +std::vector OpenMPInternal::all_instances; +std::mutex OpenMPInternal::all_instances_mutex; void OpenMPInternal::clear_thread_data() { const size_t member_bytes = @@ -123,17 +113,11 @@ void OpenMPInternal::resize_thread_data(size_t pool_reduce_bytes, if (nullptr != m_pool[rank]) { m_pool[rank]->disband_pool(); - space.deallocate(m_pool[rank], old_alloc_bytes); + // impl_deallocate to not fence here + space.impl_deallocate("[unlabeled]", m_pool[rank], old_alloc_bytes); } - void *ptr = nullptr; - try { - ptr = space.allocate(alloc_bytes); - } catch ( - Kokkos::Experimental::RawMemoryAllocationFailure const &failure) { - // For now, just rethrow the error message the existing way - Kokkos::Impl::throw_runtime_exception(failure.get_error_message()); - } + void *ptr = space.allocate("Kokkos::OpenMP::scratch_mem", alloc_bytes); m_pool[rank] = new (ptr) HostThreadTeamData(); @@ -304,6 +288,18 @@ void OpenMPInternal::finalize() { } m_initialized = false; + + // guard erasing from all_instances + { + std::scoped_lock lock(all_instances_mutex); + + auto it = std::find(all_instances.begin(), all_instances.end(), this); + if (it == all_instances.end()) + Kokkos::abort( + "Execution space instance to be removed couldn't be found!"); + *it = all_instances.back(); + all_instances.pop_back(); + } } void OpenMPInternal::print_configuration(std::ostream &s) const { diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Instance.hpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Instance.hpp index 35b9aa93ba..f4a0d3e201 100644 --- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Instance.hpp +++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Instance.hpp @@ -56,7 +56,13 @@ struct OpenMPTraits { class OpenMPInternal { private: OpenMPInternal(int arg_pool_size) - : m_pool_size{arg_pool_size}, m_level{omp_get_level()}, m_pool() {} + : m_pool_size{arg_pool_size}, m_level{omp_get_level()}, m_pool() { + // guard pushing to all_instances + { + std::scoped_lock lock(all_instances_mutex); + all_instances.push_back(this); + } + } ~OpenMPInternal() { clear_thread_data(); } @@ -66,7 +72,6 @@ class OpenMPInternal { int m_pool_size; int m_level; - int m_pool_mutex = 0; HostThreadTeamData* m_pool[OpenMPTraits::MAX_THREAD_COUNT]; @@ -83,12 +88,6 @@ class OpenMPInternal { int thread_pool_size() const { return m_pool_size; } - // Acquire lock used to protect access to m_pool - void acquire_lock(); - - // Release lock used to protect access to m_pool - void release_lock(); - void resize_thread_data(size_t pool_reduce_bytes, size_t team_reduce_bytes, size_t team_shared_bytes, size_t thread_local_bytes); @@ -107,6 +106,11 @@ class OpenMPInternal { bool verify_is_initialized(const char* const label) const; void print_configuration(std::ostream& s) const; + + std::mutex m_instance_mutex; + + static std::vector all_instances; + static std::mutex all_instances_mutex; }; inline bool execute_in_serial(OpenMP const& space = OpenMP()) { @@ -157,7 +161,7 @@ inline std::vector create_OpenMP_instances( "Kokkos::abort: Partition not enough resources left to create the last " "instance."); } - instances[weights.size() - 1] = resources_left; + instances[weights.size() - 1] = OpenMP(resources_left); return instances; } diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel_For.hpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel_For.hpp index 823a7e668e..79d7d295c0 100644 --- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel_For.hpp +++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel_For.hpp @@ -108,6 +108,8 @@ class ParallelFor, Kokkos::OpenMP> { public: inline void execute() const { + // Serialize kernels on the same execution space instance + std::lock_guard lock(m_instance->m_instance_mutex); if (execute_in_serial(m_policy.space())) { exec_range(m_functor, m_policy.begin(), m_policy.end()); return; @@ -202,6 +204,9 @@ class ParallelFor, public: inline void execute() const { + // Serialize kernels on the same execution space instance + std::lock_guard lock(m_instance->m_instance_mutex); + #ifndef KOKKOS_COMPILER_INTEL if (execute_in_serial(m_iter.m_rp.space())) { exec_range(0, m_iter.m_rp.m_num_tiles); @@ -333,7 +338,8 @@ class ParallelFor, const size_t team_shared_size = m_shmem_size; const size_t thread_local_size = 0; // Never shrinks - m_instance->acquire_lock(); + // Serialize kernels on the same execution space instance + std::lock_guard lock(m_instance->m_instance_mutex); m_instance->resize_thread_data(pool_reduce_size, team_reduce_size, team_shared_size, thread_local_size); @@ -343,8 +349,6 @@ class ParallelFor, m_functor, *(m_instance->get_thread_data()), 0, m_policy.league_size(), m_policy.league_size()); - m_instance->release_lock(); - return; } @@ -383,8 +387,6 @@ class ParallelFor, data.disband_team(); } - - m_instance->release_lock(); } inline ParallelFor(const FunctorType& arg_functor, const Policy& arg_policy) diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel_Reduce.hpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel_Reduce.hpp index 05fd1c9dce..d22e1e7eda 100644 --- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel_Reduce.hpp +++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel_Reduce.hpp @@ -83,7 +83,8 @@ class ParallelReduce, const size_t pool_reduce_bytes = reducer.value_size(); - m_instance->acquire_lock(); + // Serialize kernels on the same execution space instance + std::lock_guard lock(m_instance->m_instance_mutex); m_instance->resize_thread_data(pool_reduce_bytes, 0 // team_reduce_bytes , @@ -106,6 +107,7 @@ class ParallelReduce, update); reducer.final(ptr); + return; } const int pool_size = m_instance->thread_pool_size(); @@ -157,8 +159,6 @@ class ParallelReduce, m_result_ptr[j] = ptr[j]; } } - - m_instance->release_lock(); } //---------------------------------------- @@ -218,7 +218,8 @@ class ParallelReduceacquire_lock(); + // Serialize kernels on the same execution space instance + std::lock_guard lock(m_instance->m_instance_mutex); m_instance->resize_thread_data(pool_reduce_bytes, 0 // team_reduce_bytes , @@ -241,8 +242,6 @@ class ParallelReducerelease_lock(); - return; } #endif @@ -299,8 +298,6 @@ class ParallelReducerelease_lock(); } //---------------------------------------- @@ -415,7 +412,8 @@ class ParallelReduceacquire_lock(); + // Serialize kernels on the same execution space instance + std::lock_guard lock(m_instance->m_instance_mutex); m_instance->resize_thread_data(pool_reduce_size, team_reduce_size, team_shared_size, thread_local_size); @@ -433,8 +431,6 @@ class ParallelReducerelease_lock(); - return; } @@ -510,8 +506,6 @@ class ParallelReducerelease_lock(); } //---------------------------------------- diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel_Scan.hpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel_Scan.hpp index f843aef3a8..b9ce25d3ee 100644 --- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel_Scan.hpp +++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel_Scan.hpp @@ -70,6 +70,9 @@ class ParallelScan, const int value_count = Analysis::value_count(m_functor); const size_t pool_reduce_bytes = 2 * Analysis::value_size(m_functor); + // Serialize kernels on the same execution space instance + std::lock_guard lock(m_instance->m_instance_mutex); + m_instance->resize_thread_data(pool_reduce_bytes, 0 // team_reduce_bytes , 0 // team_shared_bytes @@ -193,7 +196,8 @@ class ParallelScanWithTotal, const int value_count = Analysis::value_count(m_functor); const size_t pool_reduce_bytes = 2 * Analysis::value_size(m_functor); - m_instance->acquire_lock(); + // Serialize kernels on the same execution space instance + std::lock_guard lock(m_instance->m_instance_mutex); m_instance->resize_thread_data(pool_reduce_bytes, 0 // team_reduce_bytes , @@ -213,8 +217,6 @@ class ParallelScanWithTotal, *m_result_ptr = update; - m_instance->release_lock(); - return; } @@ -266,8 +268,6 @@ class ParallelScanWithTotal, *m_result_ptr = update_base; } } - - m_instance->release_lock(); } //---------------------------------------- diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.cpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.cpp index 3e67d8d625..54c1574d71 100644 --- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.cpp +++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.cpp @@ -52,18 +52,7 @@ HostThreadTeamDataSingleton::HostThreadTeamDataSingleton() num_pool_reduce_bytes, num_team_reduce_bytes, num_team_shared_bytes, num_thread_local_bytes); - void* ptr = nullptr; - try { - ptr = space.allocate(alloc_bytes); - } catch (Kokkos::Experimental::RawMemoryAllocationFailure const& f) { - // For now, just rethrow the error message with a note - // Note that this could, in turn, trigger an out of memory exception, - // but it's pretty unlikely, so we won't worry about it for now. - // TODO reasonable error message when `std::string` causes OOM error - Kokkos::Impl::throw_runtime_exception( - std::string("Failure to allocate scratch memory: ") + - f.get_error_message()); - } + void* ptr = space.allocate("Kokkos::Impl::HostThreadTeamData", alloc_bytes); HostThreadTeamData::scratch_assign( ptr, alloc_bytes, num_pool_reduce_bytes, num_team_reduce_bytes, diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.hpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.hpp index 01b6694865..2877d940fa 100644 --- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.hpp +++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.hpp @@ -73,7 +73,8 @@ class TaskQueueSpecialization> { execution_space().impl_internal_space_instance(); const int pool_size = get_max_team_count(scheduler.get_execution_space()); - instance->acquire_lock(); + // Serialize kernels on the same execution space instance + std::lock_guard lock(instance->m_instance_mutex); // TODO @tasking @new_feature DSH allow team sizes other than 1 const int team_size = 1; // Threads per core @@ -152,8 +153,6 @@ class TaskQueueSpecialization> { } self.disband_team(); } // end pragma omp parallel - - instance->release_lock(); } static uint32_t get_max_team_count(execution_space const& espace) { @@ -238,7 +237,8 @@ class TaskQueueSpecializationConstrained< execution_space().impl_internal_space_instance(); const int pool_size = instance->thread_pool_size(); - instance->acquire_lock(); + // Serialize kernels on the same execution space instance + std::lock_guard lock(instance->m_instance_mutex); const int team_size = 1; // Threads per core instance->resize_thread_data(0 /* global reduce buffer */ @@ -250,6 +250,7 @@ class TaskQueueSpecializationConstrained< 0 /* thread local buffer */ ); assert(pool_size % team_size == 0); + auto& queue = scheduler.queue(); queue.initialize_team_queues(pool_size / team_size); @@ -343,8 +344,6 @@ class TaskQueueSpecializationConstrained< } self.disband_team(); } // end pragma omp parallel - - instance->release_lock(); } template diff --git a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget.hpp b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget.hpp index ea4e7f6bab..84c7b85f11 100644 --- a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget.hpp +++ b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget.hpp @@ -146,7 +146,8 @@ struct DeviceTypeTraits<::Kokkos::Experimental::OpenMPTarget> { /*--------------------------------------------------------------------------*/ #include -#include +#include +#include #include /*--------------------------------------------------------------------------*/ diff --git a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTargetSpace.cpp b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTargetSpace.cpp index a414b34d7c..635b0e0504 100644 --- a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTargetSpace.cpp +++ b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTargetSpace.cpp @@ -54,9 +54,11 @@ void* OpenMPTargetSpace::impl_allocate( static_assert(sizeof(void*) == sizeof(uintptr_t), "Error sizeof(void*) != sizeof(uintptr_t)"); - void* ptr; + void* ptr = omp_target_alloc(arg_alloc_size, omp_get_default_device()); - ptr = omp_target_alloc(arg_alloc_size, omp_get_default_device()); + if (!ptr) { + Kokkos::Impl::throw_bad_alloc(name(), arg_alloc_size, arg_label); + } if (Kokkos::Profiling::profileLibraryLoaded()) { const size_t reported_size = diff --git a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Exec.cpp b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Exec.cpp index b39f5aca35..6c5eb048e3 100644 --- a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Exec.cpp +++ b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Exec.cpp @@ -71,8 +71,6 @@ void OpenMPTargetExec::verify_initialized(const char* const label) { void* OpenMPTargetExec::m_scratch_ptr = nullptr; int64_t OpenMPTargetExec::m_scratch_size = 0; -int* OpenMPTargetExec::m_lock_array = nullptr; -uint64_t OpenMPTargetExec::m_lock_size = 0; uint32_t* OpenMPTargetExec::m_uniquetoken_ptr = nullptr; int OpenMPTargetExec::MAX_ACTIVE_THREADS = 0; std::mutex OpenMPTargetExec::m_mutex_scratch_ptr; @@ -84,15 +82,6 @@ void OpenMPTargetExec::clear_scratch() { m_scratch_size = 0; } -void OpenMPTargetExec::clear_lock_array() { - if (m_lock_array != nullptr) { - Kokkos::Experimental::OpenMPTargetSpace space; - space.deallocate(m_lock_array, m_lock_size); - m_lock_array = nullptr; - m_lock_size = 0; - } -} - void* OpenMPTargetExec::get_scratch_ptr() { return m_scratch_ptr; } void OpenMPTargetExec::resize_scratch(int64_t team_size, int64_t shmem_size_L0, @@ -135,35 +124,6 @@ void OpenMPTargetExec::resize_scratch(int64_t team_size, int64_t shmem_size_L0, } } -int* OpenMPTargetExec::get_lock_array(int num_teams) { - Kokkos::Experimental::OpenMPTargetSpace space; - int max_active_league_size = MAX_ACTIVE_THREADS / 32; - int lock_array_elem = - (num_teams > max_active_league_size) ? num_teams : max_active_league_size; - if (m_lock_size < (lock_array_elem * sizeof(int))) { - space.deallocate(m_lock_array, m_lock_size); - m_lock_size = lock_array_elem * sizeof(int); - m_lock_array = static_cast(space.allocate(m_lock_size)); - - // FIXME_OPENMPTARGET - Creating a target region here to initialize the - // lock_array with 0's fails. Hence creating an equivalent host array to - // achieve the same. Value of host array are then copied to the lock_array. - int* h_lock_array = static_cast( - omp_target_alloc(m_lock_size, omp_get_initial_device())); - - for (int i = 0; i < lock_array_elem; ++i) h_lock_array[i] = 0; - - if (0 < m_lock_size) - KOKKOS_IMPL_OMPT_SAFE_CALL(omp_target_memcpy( - m_lock_array, h_lock_array, m_lock_size, 0, 0, - omp_get_default_device(), omp_get_initial_device())); - - omp_target_free(h_lock_array, omp_get_initial_device()); - } - - return m_lock_array; -} - } // namespace Impl } // namespace Kokkos diff --git a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Instance.cpp b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Instance.cpp index 3387108da3..44e9119ea8 100644 --- a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Instance.cpp +++ b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Instance.cpp @@ -106,7 +106,6 @@ void OpenMPTargetInternal::print_configuration(std::ostream& os, void OpenMPTargetInternal::impl_finalize() { m_is_initialized = false; Kokkos::Impl::OpenMPTargetExec space; - if (space.m_lock_array != nullptr) space.clear_lock_array(); if (space.m_uniquetoken_ptr != nullptr) Kokkos::kokkos_free( diff --git a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_MDRangePolicy.hpp b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_MDRangePolicy.hpp index d718f56d38..e353676b61 100644 --- a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_MDRangePolicy.hpp +++ b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_MDRangePolicy.hpp @@ -22,6 +22,10 @@ namespace Kokkos { namespace Impl { +using OpenMPTargetIterateLeft = std::integral_constant; +using OpenMPTargetIterateRight = + std::integral_constant; + template struct ThreadAndVectorNestLevel +#include +#include "Kokkos_OpenMPTarget_MDRangePolicy.hpp" + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +template +class ParallelFor, + Kokkos::Experimental::OpenMPTarget> { + private: + using Policy = Kokkos::MDRangePolicy; + using WorkTag = typename Policy::work_tag; + using Member = typename Policy::member_type; + using Index = typename Policy::index_type; + + const FunctorType m_functor; + const Policy m_policy; + + public: + inline void execute() const { + OpenMPTargetExec::verify_is_process( + "Kokkos::Experimental::OpenMPTarget parallel_for"); + OpenMPTargetExec::verify_initialized( + "Kokkos::Experimental::OpenMPTarget parallel_for"); + FunctorType functor(m_functor); + Policy policy = m_policy; + + typename Policy::point_type unused; + static_assert(1 < Policy::rank && Policy::rank < 7); + static_assert(Policy::inner_direction == Iterate::Left || + Policy::inner_direction == Iterate::Right); + + execute_tile( + unused, functor, policy, + std::integral_constant()); + } + + template + inline std::enable_if_t execute_tile( + typename Policy::point_type offset, const FunctorType& functor, + const Policy& policy, OpenMPTargetIterateRight) const { + (void)offset; + const Index begin_0 = policy.m_lower[0]; + const Index begin_1 = policy.m_lower[1]; + + const Index end_0 = policy.m_upper[0]; + const Index end_1 = policy.m_upper[1]; + +#pragma omp target teams distribute parallel for collapse(2) map(to : functor) + for (auto i0 = begin_0; i0 < end_0; ++i0) + for (auto i1 = begin_1; i1 < end_1; ++i1) { + if constexpr (std::is_void::value) + functor(i0, i1); + else + functor(typename Policy::work_tag(), i0, i1); + } + } + + template + inline std::enable_if_t execute_tile( + typename Policy::point_type offset, const FunctorType& functor, + const Policy& policy, OpenMPTargetIterateRight) const { + (void)offset; + const Index begin_0 = policy.m_lower[0]; + const Index begin_1 = policy.m_lower[1]; + const Index begin_2 = policy.m_lower[2]; + + const Index end_0 = policy.m_upper[0]; + const Index end_1 = policy.m_upper[1]; + const Index end_2 = policy.m_upper[2]; + +#pragma omp target teams distribute parallel for collapse(3) map(to : functor) + for (auto i0 = begin_0; i0 < end_0; ++i0) { + for (auto i1 = begin_1; i1 < end_1; ++i1) { + for (auto i2 = begin_2; i2 < end_2; ++i2) { + if constexpr (std::is_void::value) + functor(i0, i1, i2); + else + functor(typename Policy::work_tag(), i0, i1, i2); + } + } + } + } + + template + inline std::enable_if_t execute_tile( + typename Policy::point_type offset, const FunctorType& functor, + const Policy& policy, OpenMPTargetIterateRight) const { + (void)offset; + const Index begin_0 = policy.m_lower[0]; + const Index begin_1 = policy.m_lower[1]; + const Index begin_2 = policy.m_lower[2]; + const Index begin_3 = policy.m_lower[3]; + + const Index end_0 = policy.m_upper[0]; + const Index end_1 = policy.m_upper[1]; + const Index end_2 = policy.m_upper[2]; + const Index end_3 = policy.m_upper[3]; + +#pragma omp target teams distribute parallel for collapse(4) map(to : functor) + for (auto i0 = begin_0; i0 < end_0; ++i0) { + for (auto i1 = begin_1; i1 < end_1; ++i1) { + for (auto i2 = begin_2; i2 < end_2; ++i2) { + for (auto i3 = begin_3; i3 < end_3; ++i3) { + if constexpr (std::is_void::value) + functor(i0, i1, i2, i3); + else + functor(typename Policy::work_tag(), i0, i1, i2, i3); + } + } + } + } + } + + template + inline std::enable_if_t execute_tile( + typename Policy::point_type offset, const FunctorType& functor, + const Policy& policy, OpenMPTargetIterateRight) const { + (void)offset; + const Index begin_0 = policy.m_lower[0]; + const Index begin_1 = policy.m_lower[1]; + const Index begin_2 = policy.m_lower[2]; + const Index begin_3 = policy.m_lower[3]; + const Index begin_4 = policy.m_lower[4]; + + const Index end_0 = policy.m_upper[0]; + const Index end_1 = policy.m_upper[1]; + const Index end_2 = policy.m_upper[2]; + const Index end_3 = policy.m_upper[3]; + const Index end_4 = policy.m_upper[4]; + +#pragma omp target teams distribute parallel for collapse(5) map(to : functor) + for (auto i0 = begin_0; i0 < end_0; ++i0) { + for (auto i1 = begin_1; i1 < end_1; ++i1) { + for (auto i2 = begin_2; i2 < end_2; ++i2) { + for (auto i3 = begin_3; i3 < end_3; ++i3) { + for (auto i4 = begin_4; i4 < end_4; ++i4) { + if constexpr (std::is_same::value) + functor(i0, i1, i2, i3, i4); + else + functor(typename Policy::work_tag(), i0, i1, i2, i3, i4); + } + } + } + } + } + } + + template + inline std::enable_if_t execute_tile( + typename Policy::point_type offset, const FunctorType& functor, + const Policy& policy, OpenMPTargetIterateRight) const { + (void)offset; + const Index begin_0 = policy.m_lower[0]; + const Index begin_1 = policy.m_lower[1]; + const Index begin_2 = policy.m_lower[2]; + const Index begin_3 = policy.m_lower[3]; + const Index begin_4 = policy.m_lower[4]; + const Index begin_5 = policy.m_lower[5]; + + const Index end_0 = policy.m_upper[0]; + const Index end_1 = policy.m_upper[1]; + const Index end_2 = policy.m_upper[2]; + const Index end_3 = policy.m_upper[3]; + const Index end_4 = policy.m_upper[4]; + const Index end_5 = policy.m_upper[5]; + +#pragma omp target teams distribute parallel for collapse(6) map(to : functor) + for (auto i0 = begin_0; i0 < end_0; ++i0) { + for (auto i1 = begin_1; i1 < end_1; ++i1) { + for (auto i2 = begin_2; i2 < end_2; ++i2) { + for (auto i3 = begin_3; i3 < end_3; ++i3) { + for (auto i4 = begin_4; i4 < end_4; ++i4) { + for (auto i5 = begin_5; i5 < end_5; ++i5) { + { + if constexpr (std::is_same::value) + functor(i0, i1, i2, i3, i4, i5); + else + functor(typename Policy::work_tag(), i0, i1, i2, i3, i4, + i5); + } + } + } + } + } + } + } + } + + template + inline std::enable_if_t execute_tile( + typename Policy::point_type offset, const FunctorType& functor, + const Policy& policy, OpenMPTargetIterateLeft) const { + (void)offset; + const Index begin_0 = policy.m_lower[0]; + const Index begin_1 = policy.m_lower[1]; + + const Index end_0 = policy.m_upper[0]; + const Index end_1 = policy.m_upper[1]; + +#pragma omp target teams distribute parallel for collapse(2) map(to : functor) + for (auto i1 = begin_1; i1 < end_1; ++i1) + for (auto i0 = begin_0; i0 < end_0; ++i0) { + if constexpr (std::is_void::value) + functor(i0, i1); + else + functor(typename Policy::work_tag(), i0, i1); + } + } + + template + inline std::enable_if_t execute_tile( + typename Policy::point_type offset, const FunctorType& functor, + const Policy& policy, OpenMPTargetIterateLeft) const { + (void)offset; + const Index begin_0 = policy.m_lower[0]; + const Index begin_1 = policy.m_lower[1]; + const Index begin_2 = policy.m_lower[2]; + + const Index end_0 = policy.m_upper[0]; + const Index end_1 = policy.m_upper[1]; + const Index end_2 = policy.m_upper[2]; + +#pragma omp target teams distribute parallel for collapse(3) map(to : functor) + for (auto i2 = begin_2; i2 < end_2; ++i2) { + for (auto i1 = begin_1; i1 < end_1; ++i1) { + for (auto i0 = begin_0; i0 < end_0; ++i0) { + if constexpr (std::is_void::value) + functor(i0, i1, i2); + else + functor(typename Policy::work_tag(), i0, i1, i2); + } + } + } + } + + template + inline std::enable_if_t execute_tile( + typename Policy::point_type offset, const FunctorType& functor, + const Policy& policy, OpenMPTargetIterateLeft) const { + (void)offset; + const Index begin_0 = policy.m_lower[0]; + const Index begin_1 = policy.m_lower[1]; + const Index begin_2 = policy.m_lower[2]; + const Index begin_3 = policy.m_lower[3]; + + const Index end_0 = policy.m_upper[0]; + const Index end_1 = policy.m_upper[1]; + const Index end_2 = policy.m_upper[2]; + const Index end_3 = policy.m_upper[3]; + +#pragma omp target teams distribute parallel for collapse(4) map(to : functor) + for (auto i3 = begin_3; i3 < end_3; ++i3) { + for (auto i2 = begin_2; i2 < end_2; ++i2) { + for (auto i1 = begin_1; i1 < end_1; ++i1) { + for (auto i0 = begin_0; i0 < end_0; ++i0) { + if constexpr (std::is_void::value) + functor(i0, i1, i2, i3); + else + functor(typename Policy::work_tag(), i0, i1, i2, i3); + } + } + } + } + } + + template + inline std::enable_if_t execute_tile( + typename Policy::point_type offset, const FunctorType& functor, + const Policy& policy, OpenMPTargetIterateLeft) const { + (void)offset; + const Index begin_0 = policy.m_lower[0]; + const Index begin_1 = policy.m_lower[1]; + const Index begin_2 = policy.m_lower[2]; + const Index begin_3 = policy.m_lower[3]; + const Index begin_4 = policy.m_lower[4]; + + const Index end_0 = policy.m_upper[0]; + const Index end_1 = policy.m_upper[1]; + const Index end_2 = policy.m_upper[2]; + const Index end_3 = policy.m_upper[3]; + const Index end_4 = policy.m_upper[4]; + +#pragma omp target teams distribute parallel for collapse(5) map(to : functor) + for (auto i4 = begin_4; i4 < end_4; ++i4) { + for (auto i3 = begin_3; i3 < end_3; ++i3) { + for (auto i2 = begin_2; i2 < end_2; ++i2) { + for (auto i1 = begin_1; i1 < end_1; ++i1) { + for (auto i0 = begin_0; i0 < end_0; ++i0) { + if constexpr (std::is_same::value) + functor(i0, i1, i2, i3, i4); + else + functor(typename Policy::work_tag(), i0, i1, i2, i3, i4); + } + } + } + } + } + } + + template + inline std::enable_if_t execute_tile( + typename Policy::point_type offset, const FunctorType& functor, + const Policy& policy, OpenMPTargetIterateLeft) const { + (void)offset; + const Index begin_0 = policy.m_lower[0]; + const Index begin_1 = policy.m_lower[1]; + const Index begin_2 = policy.m_lower[2]; + const Index begin_3 = policy.m_lower[3]; + const Index begin_4 = policy.m_lower[4]; + const Index begin_5 = policy.m_lower[5]; + + const Index end_0 = policy.m_upper[0]; + const Index end_1 = policy.m_upper[1]; + const Index end_2 = policy.m_upper[2]; + const Index end_3 = policy.m_upper[3]; + const Index end_4 = policy.m_upper[4]; + const Index end_5 = policy.m_upper[5]; + +#pragma omp target teams distribute parallel for collapse(6) map(to : functor) + for (auto i5 = begin_5; i5 < end_5; ++i5) { + for (auto i4 = begin_4; i4 < end_4; ++i4) { + for (auto i3 = begin_3; i3 < end_3; ++i3) { + for (auto i2 = begin_2; i2 < end_2; ++i2) { + for (auto i1 = begin_1; i1 < end_1; ++i1) { + for (auto i0 = begin_0; i0 < end_0; ++i0) { + { + if constexpr (std::is_same::value) + functor(i0, i1, i2, i3, i4, i5); + else + functor(typename Policy::work_tag(), i0, i1, i2, i3, i4, + i5); + } + } + } + } + } + } + } + } + + inline ParallelFor(const FunctorType& arg_functor, Policy arg_policy) + : m_functor(arg_functor), m_policy(arg_policy) {} + // TODO DZP: based on a conversation with Christian, we're using 256 as a + // heuristic here. We need something better once we can query these kinds of + // properties + template + static int max_tile_size_product(const Policy&, const Functor&) { + return 256; + } +}; + +} // namespace Impl +} // namespace Kokkos + +#endif /* KOKKOS_OPENMPTARGET_PARALLELFOR_MDRANGE_HPP */ diff --git a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Parallel_MDRange.hpp b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_ParallelReduce_MDRange.hpp similarity index 61% rename from lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Parallel_MDRange.hpp rename to lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_ParallelReduce_MDRange.hpp index 6878531730..e86a121974 100644 --- a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Parallel_MDRange.hpp +++ b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_ParallelReduce_MDRange.hpp @@ -14,397 +14,14 @@ // //@HEADER -#ifndef KOKKOS_OPENMPTARGET_PARALLEL_MDRANGE_HPP -#define KOKKOS_OPENMPTARGET_PARALLEL_MDRANGE_HPP +#ifndef KOKKOS_OPENMPTARGET_PARALLELREDUCE_MDRANGE_HPP +#define KOKKOS_OPENMPTARGET_PARALLELREDUCE_MDRANGE_HPP #include #include -#include +#include "Kokkos_OpenMPTarget_MDRangePolicy.hpp" #include -// WORKAROUND OPENMPTARGET: sometimes tile sizes don't make it correctly, -// this was tracked down to a bug in clang with regards of mapping structs -// with arrays of long in it. Arrays of int might be fine though ... -#define KOKKOS_IMPL_MDRANGE_USE_NO_TILES // undef EOF - -//---------------------------------------------------------------------------- -//---------------------------------------------------------------------------- - -namespace Kokkos { -namespace Impl { - -template -class ParallelFor, - Kokkos::Experimental::OpenMPTarget> { - private: - using Policy = Kokkos::MDRangePolicy; - using WorkTag = typename Policy::work_tag; - using Member = typename Policy::member_type; - using Index = typename Policy::index_type; - - const FunctorType m_functor; - const Policy m_policy; - - public: - inline void execute() const { - OpenMPTargetExec::verify_is_process( - "Kokkos::Experimental::OpenMPTarget parallel_for"); - OpenMPTargetExec::verify_initialized( - "Kokkos::Experimental::OpenMPTarget parallel_for"); - FunctorType functor(m_functor); - Policy policy = m_policy; - -#ifdef KOKKOS_IMPL_MDRANGE_USE_NO_TILES - typename Policy::point_type unused; - - execute_tile(unused, functor, policy); -#else - const int64_t begin = 0; - const int64_t end = m_policy.m_num_tiles; - -#pragma omp target teams distribute map(to : functor) num_teams(end - begin) - { - for (ptrdiff_t tile_idx = begin; tile_idx < end; ++tile_idx) { - -#pragma omp parallel - { - typename Policy::point_type offset; - if (Policy::outer_direction == Policy::Left) { - for (int i = 0; i < Policy::rank; ++i) { - offset[i] = (tile_idx % policy.m_tile_end[i]) * policy.m_tile[i] + - policy.m_lower[i]; - tile_idx /= policy.m_tile_end[i]; - } - } else { - for (int i = Policy::rank - 1; i >= 0; --i) { - offset[i] = (tile_idx % policy.m_tile_end[i]) * policy.m_tile[i] + - policy.m_lower[i]; - tile_idx /= policy.m_tile_end[i]; - } - } - execute_tile(offset, functor, policy); - } - } - } -#endif - } - - template - inline std::enable_if_t execute_tile( - typename Policy::point_type offset, const FunctorType& functor, - const Policy& policy) const { -#ifdef KOKKOS_IMPL_MDRANGE_USE_NO_TILES - (void)offset; - const Index begin_0 = policy.m_lower[0]; - const Index begin_1 = policy.m_lower[1]; - - const Index end_0 = policy.m_upper[0]; - const Index end_1 = policy.m_upper[1]; - -#pragma omp target teams distribute parallel for collapse(2) map(to : functor) - for (auto i0 = begin_0; i0 < end_0; ++i0) { - for (auto i1 = begin_1; i1 < end_1; ++i1) { - if constexpr (std::is_void::value) - functor(i0, i1); - else - functor(typename Policy::work_tag(), i0, i1); - } - } -#else - const ptrdiff_t begin_0 = offset[0]; - ptrdiff_t end_0 = begin_0 + policy.m_tile[0]; - end_0 = end_0 < policy.m_upper[0] ? end_0 : policy.m_upper[0]; - - const ptrdiff_t begin_1 = offset[1]; - ptrdiff_t end_1 = begin_1 + policy.m_tile[1]; - end_1 = end_1 < policy.m_upper[1] ? end_1 : policy.m_upper[1]; - -#pragma omp for collapse(2) - for (ptrdiff_t i0 = begin_0; i0 < end_0; ++i0) - for (ptrdiff_t i1 = begin_1; i1 < end_1; ++i1) { - if constexpr (std::is_void::value) - functor(i0, i1); - else - functor(typename Policy::work_tag(), i0, i1); - } -#endif - } - - template - inline std::enable_if_t execute_tile( - typename Policy::point_type offset, const FunctorType& functor, - const Policy& policy) const { -#ifdef KOKKOS_IMPL_MDRANGE_USE_NO_TILES - (void)offset; - const Index begin_0 = policy.m_lower[0]; - const Index begin_1 = policy.m_lower[1]; - const Index begin_2 = policy.m_lower[2]; - - const Index end_0 = policy.m_upper[0]; - const Index end_1 = policy.m_upper[1]; - const Index end_2 = policy.m_upper[2]; - -#pragma omp target teams distribute parallel for collapse(3) map(to : functor) - for (auto i0 = begin_0; i0 < end_0; ++i0) { - for (auto i1 = begin_1; i1 < end_1; ++i1) { - for (auto i2 = begin_2; i2 < end_2; ++i2) { - if constexpr (std::is_void::value) - functor(i0, i1, i2); - else - functor(typename Policy::work_tag(), i0, i1, i2); - } - } - } -#else - const ptrdiff_t begin_0 = offset[0]; - ptrdiff_t end_0 = begin_0 + policy.m_tile[0]; - end_0 = end_0 < policy.m_upper[0] ? end_0 : policy.m_upper[0]; - - const ptrdiff_t begin_1 = offset[1]; - ptrdiff_t end_1 = begin_1 + policy.m_tile[1]; - end_1 = end_1 < policy.m_upper[1] ? end_1 : policy.m_upper[1]; - - const ptrdiff_t begin_2 = offset[2]; - ptrdiff_t end_2 = begin_2 + policy.m_tile[2]; - end_2 = end_2 < policy.m_upper[2] ? end_2 : policy.m_upper[2]; - -#pragma omp for collapse(3) - for (ptrdiff_t i0 = begin_0; i0 < end_0; ++i0) - for (ptrdiff_t i1 = begin_1; i1 < end_1; ++i1) - for (ptrdiff_t i2 = begin_2; i2 < end_2; ++i2) { - if constexpr (std::is_void::value) - functor(i0, i1, i2); - else - functor(typename Policy::work_tag(), i0, i1, i2); - } -#endif - } - - template - inline std::enable_if_t execute_tile( - typename Policy::point_type offset, const FunctorType& functor, - const Policy& policy) const { -#ifdef KOKKOS_IMPL_MDRANGE_USE_NO_TILES - (void)offset; - const Index begin_0 = policy.m_lower[0]; - const Index begin_1 = policy.m_lower[1]; - const Index begin_2 = policy.m_lower[2]; - const Index begin_3 = policy.m_lower[3]; - - const Index end_0 = policy.m_upper[0]; - const Index end_1 = policy.m_upper[1]; - const Index end_2 = policy.m_upper[2]; - const Index end_3 = policy.m_upper[3]; - -#pragma omp target teams distribute parallel for collapse(4) map(to : functor) - for (auto i0 = begin_0; i0 < end_0; ++i0) { - for (auto i1 = begin_1; i1 < end_1; ++i1) { - for (auto i2 = begin_2; i2 < end_2; ++i2) { - for (auto i3 = begin_3; i3 < end_3; ++i3) { - if constexpr (std::is_void::value) - functor(i0, i1, i2, i3); - else - functor(typename Policy::work_tag(), i0, i1, i2, i3); - } - } - } - } -#else - const ptrdiff_t begin_0 = offset[0]; - ptrdiff_t end_0 = begin_0 + policy.m_tile[0]; - end_0 = end_0 < policy.m_upper[0] ? end_0 : policy.m_upper[0]; - - const ptrdiff_t begin_1 = offset[1]; - ptrdiff_t end_1 = begin_1 + policy.m_tile[1]; - end_1 = end_1 < policy.m_upper[1] ? end_1 : policy.m_upper[1]; - - const ptrdiff_t begin_2 = offset[2]; - ptrdiff_t end_2 = begin_2 + policy.m_tile[2]; - end_2 = end_2 < policy.m_upper[2] ? end_2 : policy.m_upper[2]; - - const ptrdiff_t begin_3 = offset[3]; - ptrdiff_t end_3 = begin_3 + policy.m_tile[3]; - end_3 = end_3 < policy.m_upper[3] ? end_3 : policy.m_upper[3]; - -#pragma omp for collapse(4) - for (ptrdiff_t i0 = begin_0; i0 < end_0; ++i0) - for (ptrdiff_t i1 = begin_1; i1 < end_1; ++i1) - for (ptrdiff_t i2 = begin_2; i2 < end_2; ++i2) - for (ptrdiff_t i3 = begin_3; i3 < end_3; ++i3) { - if constexpr (std::is_void::value) - functor(i0, i1, i2, i3); - else - functor(typename Policy::work_tag(), i0, i1, i2, i3); - } -#endif - } - - template - inline std::enable_if_t execute_tile( - typename Policy::point_type offset, const FunctorType& functor, - const Policy& policy) const { -#ifdef KOKKOS_IMPL_MDRANGE_USE_NO_TILES - (void)offset; - const Index begin_0 = policy.m_lower[0]; - const Index begin_1 = policy.m_lower[1]; - const Index begin_2 = policy.m_lower[2]; - const Index begin_3 = policy.m_lower[3]; - const Index begin_4 = policy.m_lower[4]; - - const Index end_0 = policy.m_upper[0]; - const Index end_1 = policy.m_upper[1]; - const Index end_2 = policy.m_upper[2]; - const Index end_3 = policy.m_upper[3]; - const Index end_4 = policy.m_upper[4]; - -#pragma omp target teams distribute parallel for collapse(5) map(to : functor) - for (auto i0 = begin_0; i0 < end_0; ++i0) { - for (auto i1 = begin_1; i1 < end_1; ++i1) { - for (auto i2 = begin_2; i2 < end_2; ++i2) { - for (auto i3 = begin_3; i3 < end_3; ++i3) { - for (auto i4 = begin_4; i4 < end_4; ++i4) { - if constexpr (std::is_same::value) - functor(i0, i1, i2, i3, i4); - else - functor(typename Policy::work_tag(), i0, i1, i2, i3, i4); - } - } - } - } - } -#else - const ptrdiff_t begin_0 = offset[0]; - ptrdiff_t end_0 = begin_0 + policy.m_tile[0]; - end_0 = end_0 < policy.m_upper[0] ? end_0 : policy.m_upper[0]; - - const ptrdiff_t begin_1 = offset[1]; - ptrdiff_t end_1 = begin_1 + policy.m_tile[1]; - end_1 = end_1 < policy.m_upper[1] ? end_1 : policy.m_upper[1]; - - const ptrdiff_t begin_2 = offset[2]; - ptrdiff_t end_2 = begin_2 + policy.m_tile[2]; - end_2 = end_2 < policy.m_upper[2] ? end_2 : policy.m_upper[2]; - - const ptrdiff_t begin_3 = offset[3]; - ptrdiff_t end_3 = begin_3 + policy.m_tile[3]; - end_3 = end_3 < policy.m_upper[3] ? end_3 : policy.m_upper[3]; - - const ptrdiff_t begin_4 = offset[4]; - ptrdiff_t end_4 = begin_4 + policy.m_tile[4]; - end_4 = end_4 < policy.m_upper[4] ? end_4 : policy.m_upper[4]; - -#pragma omp for collapse(5) - for (ptrdiff_t i0 = begin_0; i0 < end_0; ++i0) - for (ptrdiff_t i1 = begin_1; i1 < end_1; ++i1) - for (ptrdiff_t i2 = begin_2; i2 < end_2; ++i2) - for (ptrdiff_t i3 = begin_3; i3 < end_3; ++i3) - for (ptrdiff_t i4 = begin_4; i4 < end_4; ++i4) { - if constexpr (std::is_same::value) - functor(i0, i1, i2, i3, i4); - else - functor(typename Policy::work_tag(), i0, i1, i2, i3, i4); - } -#endif - } - - template - inline std::enable_if_t execute_tile( - typename Policy::point_type offset, const FunctorType& functor, - const Policy& policy) const { -#ifdef KOKKOS_IMPL_MDRANGE_USE_NO_TILES - (void)offset; - const Index begin_0 = policy.m_lower[0]; - const Index begin_1 = policy.m_lower[1]; - const Index begin_2 = policy.m_lower[2]; - const Index begin_3 = policy.m_lower[3]; - const Index begin_4 = policy.m_lower[4]; - const Index begin_5 = policy.m_lower[5]; - - const Index end_0 = policy.m_upper[0]; - const Index end_1 = policy.m_upper[1]; - const Index end_2 = policy.m_upper[2]; - const Index end_3 = policy.m_upper[3]; - const Index end_4 = policy.m_upper[4]; - const Index end_5 = policy.m_upper[5]; - -#pragma omp target teams distribute parallel for collapse(6) map(to : functor) - for (auto i0 = begin_0; i0 < end_0; ++i0) { - for (auto i1 = begin_1; i1 < end_1; ++i1) { - for (auto i2 = begin_2; i2 < end_2; ++i2) { - for (auto i3 = begin_3; i3 < end_3; ++i3) { - for (auto i4 = begin_4; i4 < end_4; ++i4) { - for (auto i5 = begin_5; i5 < end_5; ++i5) { - { - if constexpr (std::is_same::value) - functor(i0, i1, i2, i3, i4, i5); - else - functor(typename Policy::work_tag(), i0, i1, i2, i3, i4, - i5); - } - } - } - } - } - } - } -#else - const ptrdiff_t begin_0 = offset[0]; - ptrdiff_t end_0 = begin_0 + policy.m_tile[0]; - end_0 = end_0 < policy.m_upper[0] ? end_0 : policy.m_upper[0]; - - const ptrdiff_t begin_1 = offset[1]; - ptrdiff_t end_1 = begin_1 + policy.m_tile[1]; - end_1 = end_1 < policy.m_upper[1] ? end_1 : policy.m_upper[1]; - - const ptrdiff_t begin_2 = offset[2]; - ptrdiff_t end_2 = begin_2 + policy.m_tile[2]; - end_2 = end_2 < policy.m_upper[2] ? end_2 : policy.m_upper[2]; - - const ptrdiff_t begin_3 = offset[3]; - ptrdiff_t end_3 = begin_3 + policy.m_tile[3]; - end_3 = end_3 < policy.m_upper[3] ? end_3 : policy.m_upper[3]; - - const ptrdiff_t begin_4 = offset[4]; - ptrdiff_t end_4 = begin_4 + policy.m_tile[4]; - end_4 = end_4 < policy.m_upper[4] ? end_4 : policy.m_upper[4]; - - const ptrdiff_t begin_5 = offset[5]; - ptrdiff_t end_5 = begin_5 + policy.m_tile[5]; - end_5 = end_5 < policy.m_upper[5] ? end_5 : policy.m_upper[5]; - -#pragma omp for collapse(6) - for (ptrdiff_t i0 = begin_0; i0 < end_0; ++i0) - for (ptrdiff_t i1 = begin_1; i1 < end_1; ++i1) - for (ptrdiff_t i2 = begin_2; i2 < end_2; ++i2) - for (ptrdiff_t i3 = begin_3; i3 < end_3; ++i3) - for (ptrdiff_t i4 = begin_4; i4 < end_4; ++i4) - for (ptrdiff_t i5 = begin_5; i5 < end_5; ++i5) { - if constexpr (std::is_same::value) - functor(i0, i1, i2, i3, i4, i5); - else - functor(typename Policy::work_tag(), i0, i1, i2, i3, i4, i5); - } -#endif - } - - inline ParallelFor(const FunctorType& arg_functor, Policy arg_policy) - : m_functor(arg_functor), m_policy(arg_policy) {} - // TODO DZP: based on a conversation with Christian, we're using 256 as a - // heuristic here. We need something better once we can query these kinds of - // properties - template - static int max_tile_size_product(const Policy&, const Functor&) { - return 256; - } -}; - -} // namespace Impl -} // namespace Kokkos - //---------------------------------------------------------------------------- //---------------------------------------------------------------------------- @@ -438,14 +55,14 @@ class ParallelReduce m_scratch_memory_lock; - public: inline void execute() const { + // Only let one ParallelReduce instance at a time use the scratch memory. + std::scoped_lock scratch_memory_lock( + OpenMPTargetExec::m_mutex_scratch_ptr); execute_tile( - m_functor_reducer.get_functor(), m_policy, m_result_ptr); + m_functor_reducer.get_functor(), m_policy, m_result_ptr, + std::integral_constant()); } template @@ -456,13 +73,330 @@ class ParallelReduce::accessible), - m_scratch_memory_lock(OpenMPTargetExec::m_mutex_scratch_ptr) {} + typename ViewType::memory_space>::accessible) {} template - inline std::enable_if_t execute_tile(const FunctorType& functor, - const Policy& policy, - pointer_type ptr) const { + inline std::enable_if_t execute_tile( + const FunctorType& functor, const Policy& policy, pointer_type ptr, + OpenMPTargetIterateLeft) const { + const Index begin_0 = policy.m_lower[0]; + const Index begin_1 = policy.m_lower[1]; + + const Index end_0 = policy.m_upper[0]; + const Index end_1 = policy.m_upper[1]; + + ValueType result = ValueType(); + + // FIXME_OPENMPTARGET: Unable to separate directives and their companion + // loops which leads to code duplication for different reduction types. + if constexpr (UseReducer) { +#pragma omp declare reduction( \ + custom:ValueType \ + : OpenMPTargetReducerWrapper ::join(omp_out, omp_in)) \ + initializer(OpenMPTargetReducerWrapper ::init(omp_priv)) + +#pragma omp target teams distribute parallel for collapse(2) map(to \ + : functor) \ + reduction(custom \ + : result) + for (auto i1 = begin_1; i1 < end_1; ++i1) { + for (auto i0 = begin_0; i0 < end_0; ++i0) { + if constexpr (std::is_void::value) + functor(i0, i1, result); + else + functor(typename Policy::work_tag(), i0, i1, result); + } + } + } else { +#pragma omp target teams distribute parallel for collapse(2) map(to : functor) \ +reduction(+:result) + for (auto i1 = begin_1; i1 < end_1; ++i1) { + for (auto i0 = begin_0; i0 < end_0; ++i0) { + if constexpr (std::is_void::value) + functor(i0, i1, result); + else + functor(typename Policy::work_tag(), i0, i1, result); + } + } + } + + ParReduceCopy::memcpy_result(ptr, &result, sizeof(ValueType), + m_result_ptr_on_device); + } + + template + inline std::enable_if_t execute_tile( + const FunctorType& functor, const Policy& policy, pointer_type ptr, + OpenMPTargetIterateLeft) const { + const Index begin_0 = policy.m_lower[0]; + const Index begin_1 = policy.m_lower[1]; + const Index begin_2 = policy.m_lower[2]; + + const Index end_0 = policy.m_upper[0]; + const Index end_1 = policy.m_upper[1]; + const Index end_2 = policy.m_upper[2]; + + ValueType result = ValueType(); + + // FIXME_OPENMPTARGET: Unable to separate directives and their companion + // loops which leads to code duplication for different reduction types. + if constexpr (UseReducer) { +#pragma omp declare reduction( \ + custom:ValueType \ + : OpenMPTargetReducerWrapper ::join( \ + omp_out, omp_in)) \ + initializer( \ + OpenMPTargetReducerWrapper ::init( \ + omp_priv)) + +#pragma omp target teams distribute parallel for collapse(3) map(to \ + : functor) \ + reduction(custom \ + : result) + for (auto i2 = begin_2; i2 < end_2; ++i2) { + for (auto i1 = begin_1; i1 < end_1; ++i1) { + for (auto i0 = begin_0; i0 < end_0; ++i0) { + if constexpr (std::is_void::value) + functor(i0, i1, i2, result); + else + functor(typename Policy::work_tag(), i0, i1, i2, result); + } + } + } + } else { +#pragma omp target teams distribute parallel for collapse(3) map(to : functor) \ +reduction(+:result) + for (auto i2 = begin_2; i2 < end_2; ++i2) { + for (auto i1 = begin_1; i1 < end_1; ++i1) { + for (auto i0 = begin_0; i0 < end_0; ++i0) { + if constexpr (std::is_void::value) + functor(i0, i1, i2, result); + else + functor(typename Policy::work_tag(), i0, i1, i2, result); + } + } + } + } + + ParReduceCopy::memcpy_result(ptr, &result, sizeof(ValueType), + m_result_ptr_on_device); + } + + template + inline std::enable_if_t execute_tile( + const FunctorType& functor, const Policy& policy, pointer_type ptr, + OpenMPTargetIterateLeft) const { + const Index begin_0 = policy.m_lower[0]; + const Index begin_1 = policy.m_lower[1]; + const Index begin_2 = policy.m_lower[3]; + const Index begin_3 = policy.m_lower[2]; + + const Index end_0 = policy.m_upper[0]; + const Index end_1 = policy.m_upper[1]; + const Index end_2 = policy.m_upper[2]; + const Index end_3 = policy.m_upper[3]; + + ValueType result = ValueType(); + + // FIXME_OPENMPTARGET: Unable to separate directives and their companion + // loops which leads to code duplication for different reduction types. + if constexpr (UseReducer) { +#pragma omp declare reduction( \ + custom:ValueType \ + : OpenMPTargetReducerWrapper ::join(omp_out, omp_in)) \ + initializer(OpenMPTargetReducerWrapper ::init(omp_priv)) + +#pragma omp target teams distribute parallel for collapse(4) map(to \ + : functor) \ + reduction(custom \ + : result) + for (auto i3 = begin_3; i3 < end_3; ++i3) { + for (auto i2 = begin_2; i2 < end_2; ++i2) { + for (auto i1 = begin_1; i1 < end_1; ++i1) { + for (auto i0 = begin_0; i0 < end_0; ++i0) { + if constexpr (std::is_same::value) + functor(i0, i1, i2, i3, result); + else + functor(typename Policy::work_tag(), i0, i1, i2, i3, result); + } + } + } + } + } else { +#pragma omp target teams distribute parallel for collapse(4) map(to : functor) \ +reduction(+:result) + for (auto i3 = begin_3; i3 < end_3; ++i3) { + for (auto i2 = begin_2; i2 < end_2; ++i2) { + for (auto i1 = begin_1; i1 < end_1; ++i1) { + for (auto i0 = begin_0; i0 < end_0; ++i0) { + if constexpr (std::is_same::value) + functor(i0, i1, i2, i3, result); + else + functor(typename Policy::work_tag(), i0, i1, i2, i3, result); + } + } + } + } + } + + ParReduceCopy::memcpy_result(ptr, &result, sizeof(ValueType), + m_result_ptr_on_device); + } + + template + inline std::enable_if_t execute_tile( + const FunctorType& functor, const Policy& policy, pointer_type ptr, + OpenMPTargetIterateLeft) const { + const Index begin_0 = policy.m_lower[0]; + const Index begin_1 = policy.m_lower[1]; + const Index begin_2 = policy.m_lower[2]; + const Index begin_3 = policy.m_lower[3]; + const Index begin_4 = policy.m_lower[4]; + + const Index end_0 = policy.m_upper[0]; + const Index end_1 = policy.m_upper[1]; + const Index end_2 = policy.m_upper[2]; + const Index end_3 = policy.m_upper[3]; + const Index end_4 = policy.m_upper[4]; + + ValueType result = ValueType(); + + // FIXME_OPENMPTARGET: Unable to separate directives and their companion + // loops which leads to code duplication for different reduction types. + if constexpr (UseReducer) { +#pragma omp declare reduction( \ + custom:ValueType \ + : OpenMPTargetReducerWrapper ::join(omp_out, omp_in)) \ + initializer(OpenMPTargetReducerWrapper ::init(omp_priv)) + +#pragma omp target teams distribute parallel for collapse(5) map(to \ + : functor) \ + reduction(custom \ + : result) + for (auto i4 = begin_4; i4 < end_4; ++i4) { + for (auto i3 = begin_3; i3 < end_3; ++i3) { + for (auto i2 = begin_2; i2 < end_2; ++i2) { + for (auto i1 = begin_1; i1 < end_1; ++i1) { + for (auto i0 = begin_0; i0 < end_0; ++i0) { + if constexpr (std::is_same::value) + functor(i0, i1, i2, i3, i4, result); + else + functor(typename Policy::work_tag(), i0, i1, i2, i3, i4, + result); + } + } + } + } + } + } else { +#pragma omp target teams distribute parallel for collapse(5) map(to : functor) \ +reduction(+:result) + for (auto i4 = begin_4; i4 < end_4; ++i4) { + for (auto i3 = begin_3; i3 < end_3; ++i3) { + for (auto i2 = begin_2; i2 < end_2; ++i2) { + for (auto i1 = begin_1; i1 < end_1; ++i1) { + for (auto i0 = begin_0; i0 < end_0; ++i0) { + if constexpr (std::is_same::value) + functor(i0, i1, i2, i3, i4, result); + else + functor(typename Policy::work_tag(), i0, i1, i2, i3, i4, + result); + } + } + } + } + } + } + + ParReduceCopy::memcpy_result(ptr, &result, sizeof(ValueType), + m_result_ptr_on_device); + } + + template + inline std::enable_if_t execute_tile( + const FunctorType& functor, const Policy& policy, pointer_type ptr, + OpenMPTargetIterateLeft) const { + const Index begin_0 = policy.m_lower[0]; + const Index begin_1 = policy.m_lower[1]; + const Index begin_2 = policy.m_lower[2]; + const Index begin_3 = policy.m_lower[3]; + const Index begin_4 = policy.m_lower[4]; + const Index begin_5 = policy.m_lower[5]; + + const Index end_0 = policy.m_upper[0]; + const Index end_1 = policy.m_upper[1]; + const Index end_2 = policy.m_upper[2]; + const Index end_3 = policy.m_upper[3]; + const Index end_4 = policy.m_upper[4]; + const Index end_5 = policy.m_upper[5]; + + ValueType result = ValueType(); + + // FIXME_OPENMPTARGET: Unable to separate directives and their companion + // loops which leads to code duplication for different reduction types. + if constexpr (UseReducer) { +#pragma omp declare reduction( \ + custom:ValueType \ + : OpenMPTargetReducerWrapper ::join(omp_out, omp_in)) \ + initializer(OpenMPTargetReducerWrapper ::init(omp_priv)) + +#pragma omp target teams distribute parallel for collapse(6) map(to \ + : functor) \ + reduction(custom \ + : result) + for (auto i5 = begin_5; i5 < end_5; ++i5) { + for (auto i4 = begin_4; i4 < end_4; ++i4) { + for (auto i3 = begin_3; i3 < end_3; ++i3) { + for (auto i2 = begin_2; i2 < end_2; ++i2) { + for (auto i1 = begin_1; i1 < end_1; ++i1) { + for (auto i0 = begin_0; i0 < end_0; ++i0) { + if constexpr (std::is_same::value) + functor(i0, i1, i2, i3, i4, i5, result); + else + functor(typename Policy::work_tag(), i0, i1, i2, i3, i4, i5, + result); + } + } + } + } + } + } + } else { +#pragma omp target teams distribute parallel for collapse(6) map(to : functor) \ +reduction(+:result) + for (auto i5 = begin_5; i5 < end_5; ++i5) { + for (auto i4 = begin_4; i4 < end_4; ++i4) { + for (auto i3 = begin_3; i3 < end_3; ++i3) { + for (auto i2 = begin_2; i2 < end_2; ++i2) { + for (auto i1 = begin_1; i1 < end_1; ++i1) { + for (auto i0 = begin_0; i0 < end_0; ++i0) { + if constexpr (std::is_same::value) + functor(i0, i1, i2, i3, i4, i5, result); + else + functor(typename Policy::work_tag(), i0, i1, i2, i3, i4, i5, + result); + } + } + } + } + } + } + } + + ParReduceCopy::memcpy_result(ptr, &result, sizeof(ValueType), + m_result_ptr_on_device); + } + + template + inline std::enable_if_t execute_tile( + const FunctorType& functor, const Policy& policy, pointer_type ptr, + OpenMPTargetIterateRight) const { const Index begin_0 = policy.m_lower[0]; const Index begin_1 = policy.m_lower[1]; @@ -509,9 +443,9 @@ reduction(+:result) } template - inline std::enable_if_t execute_tile(const FunctorType& functor, - const Policy& policy, - pointer_type ptr) const { + inline std::enable_if_t execute_tile( + const FunctorType& functor, const Policy& policy, pointer_type ptr, + OpenMPTargetIterateRight) const { const Index begin_0 = policy.m_lower[0]; const Index begin_1 = policy.m_lower[1]; const Index begin_2 = policy.m_lower[2]; @@ -567,9 +501,9 @@ reduction(+:result) } template - inline std::enable_if_t execute_tile(const FunctorType& functor, - const Policy& policy, - pointer_type ptr) const { + inline std::enable_if_t execute_tile( + const FunctorType& functor, const Policy& policy, pointer_type ptr, + OpenMPTargetIterateRight) const { const Index begin_0 = policy.m_lower[0]; const Index begin_1 = policy.m_lower[1]; const Index begin_2 = policy.m_lower[3]; @@ -630,9 +564,9 @@ reduction(+:result) } template - inline std::enable_if_t execute_tile(const FunctorType& functor, - const Policy& policy, - pointer_type ptr) const { + inline std::enable_if_t execute_tile( + const FunctorType& functor, const Policy& policy, pointer_type ptr, + OpenMPTargetIterateRight) const { const Index begin_0 = policy.m_lower[0]; const Index begin_1 = policy.m_lower[1]; const Index begin_2 = policy.m_lower[2]; @@ -701,9 +635,9 @@ reduction(+:result) } template - inline std::enable_if_t execute_tile(const FunctorType& functor, - const Policy& policy, - pointer_type ptr) const { + inline std::enable_if_t execute_tile( + const FunctorType& functor, const Policy& policy, pointer_type ptr, + OpenMPTargetIterateRight) const { const Index begin_0 = policy.m_lower[0]; const Index begin_1 = policy.m_lower[1]; const Index begin_2 = policy.m_lower[2]; @@ -788,5 +722,4 @@ reduction(+:result) //---------------------------------------------------------------------------- //---------------------------------------------------------------------------- -#undef KOKKOS_IMPL_MDRANGE_USE_NO_TILES -#endif /* KOKKOS_OPENMPTARGET_PARALLEL_HPP */ +#endif /* KOKKOS_OPENMPTARGET_PARALLELREDUCE_MDRANGE_HPP */ diff --git a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_ParallelReduce_Range.hpp b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_ParallelReduce_Range.hpp index caa568a892..4a112ed11d 100644 --- a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_ParallelReduce_Range.hpp +++ b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_ParallelReduce_Range.hpp @@ -55,13 +55,13 @@ class ParallelReduce, const pointer_type m_result_ptr; bool m_result_ptr_on_device; const int m_result_ptr_num_elems; - // Only let one ParallelReduce instance at a time use the scratch memory. - // The constructor acquires the mutex which is released in the destructor. - std::scoped_lock m_scratch_memory_lock; using TagType = typename Policy::work_tag; public: void execute() const { + // Only let one ParallelReduce instance at a time use the scratch memory. + std::scoped_lock scratch_memory_lock( + OpenMPTargetExec::m_mutex_scratch_ptr); const FunctorType& functor = m_functor_reducer.get_functor(); if constexpr (FunctorHasJoin) { // Enter this loop if the Functor has a init-join. @@ -108,8 +108,7 @@ class ParallelReduce, m_result_ptr_on_device( MemorySpaceAccess::accessible), - m_result_ptr_num_elems(arg_result_view.size()), - m_scratch_memory_lock(OpenMPTargetExec::m_mutex_scratch_ptr) {} + m_result_ptr_num_elems(arg_result_view.size()) {} }; } // namespace Impl diff --git a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_ParallelReduce_Team.hpp b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_ParallelReduce_Team.hpp index 8abffa47a4..16c0eedb81 100644 --- a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_ParallelReduce_Team.hpp +++ b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_ParallelReduce_Team.hpp @@ -470,12 +470,11 @@ class ParallelReduce m_scratch_memory_lock; - public: void execute() const { + // Only let one ParallelReduce instance at a time use the scratch memory. + std::scoped_lock scratch_memory_lock( + OpenMPTargetExec::m_mutex_scratch_ptr); const FunctorType& functor = m_functor_reducer.get_functor(); if constexpr (FunctorHasJoin) { ParReduceSpecialize::execute_init_join(functor, m_policy, m_result_ptr, @@ -521,8 +520,7 @@ class ParallelReduce::value( - arg_functor_reducer.get_functor(), arg_policy.team_size())), - m_scratch_memory_lock(OpenMPTargetExec::m_mutex_scratch_ptr) {} + arg_functor_reducer.get_functor(), arg_policy.team_size())) {} }; } // namespace Impl diff --git a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_ParallelScan_Range.hpp b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_ParallelScan_Range.hpp index 30195d96e0..b0d6932802 100644 --- a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_ParallelScan_Range.hpp +++ b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_ParallelScan_Range.hpp @@ -143,7 +143,7 @@ class ParallelScan, local_offset_value = element_values(team_id, i - 1); // FIXME_OPENMPTARGET We seem to access memory illegaly on AMD GPUs #if defined(KOKKOS_ARCH_AMD_GPU) && !defined(KOKKOS_ARCH_AMD_GFX1030) && \ - !defined(KOKKOS_ARCH_AMD_GFX1100) && !defined(KOKKOS_ARCH_AMD_GFX1103) + !defined(KOKKOS_ARCH_AMD_GFX1100) if constexpr (Analysis::Reducer::has_join_member_function()) { if constexpr (std::is_void_v) a_functor_reducer.get_functor().join(local_offset_value, @@ -177,6 +177,10 @@ class ParallelScan, const idx_type chunk_size = 128; const idx_type n_chunks = (N + chunk_size - 1) / chunk_size; + // Only let one ParallelReduce instance at a time use the scratch memory. + std::scoped_lock scratch_memory_lock( + OpenMPTargetExec::m_mutex_scratch_ptr); + // This could be scratch memory per team Kokkos::View @@ -225,6 +229,10 @@ class ParallelScanWithTotal, const int64_t n_chunks = (N + chunk_size - 1) / chunk_size; if (N > 0) { + // Only let one ParallelReduce instance at a time use the scratch memory. + std::scoped_lock scratch_memory_lock( + OpenMPTargetExec::m_mutex_scratch_ptr); + // This could be scratch memory per team Kokkos::View diff --git a/lib/kokkos/core/src/SYCL/Kokkos_SYCL.cpp b/lib/kokkos/core/src/SYCL/Kokkos_SYCL.cpp index 9a246f7642..4de6931918 100644 --- a/lib/kokkos/core/src/SYCL/Kokkos_SYCL.cpp +++ b/lib/kokkos/core/src/SYCL/Kokkos_SYCL.cpp @@ -110,6 +110,31 @@ void SYCL::print_configuration(std::ostream& os, bool verbose) const { #else os << "macro KOKKOS_IMPL_SYCL_USE_IN_ORDER_QUEUES : undefined\n"; #endif +#ifdef SYCL_EXT_ONEAPI_GRAPH + os << "macro SYCL_EXT_ONEAPI_GRAPH : defined\n"; +#else + os << "macro SYCL_EXT_ONEAPI_GRAPH : undefined\n"; +#endif +#ifdef SYCL_EXT_INTEL_QUEUE_IMMEDIATE_COMMAND_LIST + if (sycl_queue() + .has_property< + sycl::ext::intel::property::queue::immediate_command_list>()) + os << "Immediate command lists enforced\n"; + else if (sycl_queue() + .has_property()) + os << "Standard command queue enforced\n"; + else +#endif + { + os << "Immediate command lists and standard command queue allowed.\n"; + if (const char* environment_setting = + std::getenv("SYCL_PI_LEVEL_ZERO_USE_IMMEDIATE_COMMANDLISTS")) + os << "SYCL_PI_LEVEL_ZERO_USE_IMMEDIATE_COMMANDLISTS=" + << environment_setting << " takes precedence.\n"; + else + os << "SYCL_PI_LEVEL_ZERO_USE_IMMEDIATE_COMMANDLISTS not defined.\n"; + } int counter = 0; int active_device = Kokkos::device_id(); diff --git a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_GraphNodeKernel.hpp b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_GraphNodeKernel.hpp new file mode 100644 index 0000000000..9c39df9415 --- /dev/null +++ b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_GraphNodeKernel.hpp @@ -0,0 +1,157 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 4.0 +// Copyright (2022) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Part of Kokkos, under the Apache License v2.0 with LLVM Exceptions. +// See https://kokkos.org/LICENSE for license information. +// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception +// +//@HEADER + +#ifndef KOKKOS_SYCL_GRAPHNODEKERNEL_HPP +#define KOKKOS_SYCL_GRAPHNODEKERNEL_HPP + +#include + +#include + +#include +#include +#include + +#include + +namespace Kokkos { +namespace Impl { + +template +class GraphNodeKernelImpl + : public PatternImplSpecializationFromTag< + PatternTag, Functor, PolicyType, Args..., + Kokkos::Experimental::SYCL>::type { + public: + using Policy = PolicyType; + using graph_kernel = GraphNodeKernelImpl; + using base_t = typename PatternImplSpecializationFromTag< + PatternTag, Functor, Policy, Args..., Kokkos::Experimental::SYCL>::type; + + // TODO use the name and executionspace + template + GraphNodeKernelImpl(std::string, Kokkos::Experimental::SYCL const&, + Functor arg_functor, PolicyDeduced&& arg_policy, + ArgsDeduced&&... args) + : base_t(std::move(arg_functor), (PolicyDeduced &&) arg_policy, + (ArgsDeduced &&) args...) {} + + template + GraphNodeKernelImpl(Kokkos::Experimental::SYCL const& exec_space, + Functor arg_functor, PolicyDeduced&& arg_policy) + : GraphNodeKernelImpl("", exec_space, std::move(arg_functor), + (PolicyDeduced &&) arg_policy) {} + + void set_sycl_graph_ptr( + sycl::ext::oneapi::experimental::command_graph< + sycl::ext::oneapi::experimental::graph_state::modifiable>* + arg_graph) { + m_graph_ptr = arg_graph; + } + + void set_sycl_graph_node_ptr( + std::optional* arg_node) { + m_graph_node_ptr = arg_node; + } + + std::optional& get_sycl_graph_node() + const { + return *m_graph_node_ptr; + } + + sycl::ext::oneapi::experimental::command_graph< + sycl::ext::oneapi::experimental::graph_state::modifiable>& + get_sycl_graph() const { + return *m_graph_ptr; + } + + private: + Kokkos::ObservingRawPtr> + m_graph_ptr = nullptr; + Kokkos::ObservingRawPtr> + m_graph_node_ptr = nullptr; +}; + +struct SYCLGraphNodeAggregateKernel { + using graph_kernel = SYCLGraphNodeAggregateKernel; + + // Aggregates don't need a policy, but for the purposes of checking the static + // assertions about graph kernels, + struct Policy { + using is_graph_kernel = std::true_type; + }; +}; + +template ::type> +struct get_graph_node_kernel_type + : type_identity> {}; + +template +struct get_graph_node_kernel_type + : type_identity, + Kokkos::ParallelReduceTag>> {}; + +template +auto& get_sycl_graph_from_kernel(KernelType const& kernel) { + using graph_node_kernel_t = + typename get_graph_node_kernel_type::type; + auto const& kernel_as_graph_kernel = + static_cast(kernel); + auto& graph = kernel_as_graph_kernel.get_sycl_graph(); + + return graph; +} + +template +auto& get_sycl_graph_node_from_kernel(KernelType const& kernel) { + using graph_node_kernel_t = + typename get_graph_node_kernel_type::type; + auto const& kernel_as_graph_kernel = + static_cast(kernel); + auto& graph_node = kernel_as_graph_kernel.get_sycl_graph_node(); + + return graph_node; +} + +template +void sycl_attach_kernel_to_node(Kernel& kernel, const Lambda& lambda) { + sycl::ext::oneapi::experimental::command_graph< + sycl::ext::oneapi::experimental::graph_state::modifiable>& graph = + Impl::get_sycl_graph_from_kernel(kernel); + std::optional& graph_node = + Impl::get_sycl_graph_node_from_kernel(kernel); + KOKKOS_ENSURES(!graph_node); + graph_node = graph.add(lambda); + KOKKOS_ENSURES(graph_node); + // FIXME_SYCL_GRAPH not yet implemented in the compiler + // KOKKOS_ENSURES(graph_node.get_type() == + // sycl::ext::oneapi::experimental::node_type::kernel) +} + +} // namespace Impl +} // namespace Kokkos + +#endif diff --git a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_GraphNode_Impl.hpp b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_GraphNode_Impl.hpp new file mode 100644 index 0000000000..6bbe6711a2 --- /dev/null +++ b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_GraphNode_Impl.hpp @@ -0,0 +1,56 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 4.0 +// Copyright (2022) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Part of Kokkos, under the Apache License v2.0 with LLVM Exceptions. +// See https://kokkos.org/LICENSE for license information. +// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception +// +//@HEADER + +#ifndef KOKKOS_SYCL_GRAPHNODE_IMPL_HPP +#define KOKKOS_SYCL_GRAPHNODE_IMPL_HPP + +#include + +#include + +#include + +#include + +namespace Kokkos { +namespace Impl { +template <> +struct GraphNodeBackendSpecificDetails { + std::optional node; + + explicit GraphNodeBackendSpecificDetails() = default; + + explicit GraphNodeBackendSpecificDetails( + _graph_node_is_root_ctor_tag) noexcept {} +}; + +template +struct GraphNodeBackendDetailsBeforeTypeErasure { + protected: + GraphNodeBackendDetailsBeforeTypeErasure( + Kokkos::Experimental::SYCL const &, Kernel &, PredecessorRef const &, + GraphNodeBackendSpecificDetails &) noexcept {} + + GraphNodeBackendDetailsBeforeTypeErasure( + Kokkos::Experimental::SYCL const &, _graph_node_is_root_ctor_tag, + GraphNodeBackendSpecificDetails &) noexcept {} +}; + +} // namespace Impl +} // namespace Kokkos + +#endif diff --git a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Graph_Impl.hpp b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Graph_Impl.hpp new file mode 100644 index 0000000000..1dc4a9c997 --- /dev/null +++ b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Graph_Impl.hpp @@ -0,0 +1,174 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 4.0 +// Copyright (2022) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Part of Kokkos, under the Apache License v2.0 with LLVM Exceptions. +// See https://kokkos.org/LICENSE for license information. +// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception +// +//@HEADER + +#ifndef KOKKOS_SYCL_GRAPH_IMPL_HPP +#define KOKKOS_SYCL_GRAPH_IMPL_HPP + +#include + +#include + +#include +#include + +#include + +#include + +namespace Kokkos { +namespace Impl { +template <> +class GraphImpl { + public: + using node_details_t = + GraphNodeBackendSpecificDetails; + using root_node_impl_t = GraphNodeImpl; + using aggregate_kernel_impl_t = SYCLGraphNodeAggregateKernel; + using aggregate_node_impl_t = + GraphNodeImpl; + + // Not movable or copyable; it spends its whole life as a shared_ptr in the + // Graph object. + GraphImpl() = delete; + GraphImpl(GraphImpl const&) = delete; + GraphImpl(GraphImpl&&) = delete; + GraphImpl& operator=(GraphImpl const&) = delete; + GraphImpl& operator=(GraphImpl&&) = delete; + + ~GraphImpl(); + + explicit GraphImpl(Kokkos::Experimental::SYCL instance); + + void add_node(std::shared_ptr const& arg_node_ptr); + + template + void add_node(std::shared_ptr const& arg_node_ptr); + + template + void add_predecessor(NodeImplPtr arg_node_ptr, PredecessorRef arg_pred_ref); + + void submit(); + + Kokkos::Experimental::SYCL const& get_execution_space() const noexcept; + + auto create_root_node_ptr(); + + template + auto create_aggregate_ptr(PredecessorRefs&&...); + + private: + void instantiate_graph() { m_graph_exec = m_graph.finalize(); } + + Kokkos::Experimental::SYCL m_execution_space; + sycl::ext::oneapi::experimental::command_graph< + sycl::ext::oneapi::experimental::graph_state::modifiable> + m_graph; + std::optional> + m_graph_exec; +}; + +inline GraphImpl::~GraphImpl() { + m_execution_space.fence("Kokkos::GraphImpl::~GraphImpl: Graph Destruction"); +} + +inline GraphImpl::GraphImpl( + Kokkos::Experimental::SYCL instance) + : m_execution_space(std::move(instance)), + m_graph(m_execution_space.sycl_queue().get_context(), + m_execution_space.sycl_queue().get_device()) {} + +inline void GraphImpl::add_node( + std::shared_ptr const& arg_node_ptr) { + // add an empty node that needs to be set up before finalizing the graph + arg_node_ptr->node_details_t::node = m_graph.add(); +} + +// Requires NodeImplPtr is a shared_ptr to specialization of GraphNodeImpl +// Also requires that the kernel has the graph node tag in its policy +template +inline void GraphImpl::add_node( + std::shared_ptr const& arg_node_ptr) { + static_assert(NodeImpl::kernel_type::Policy::is_graph_kernel::value); + KOKKOS_EXPECTS(arg_node_ptr); + // The Kernel launch from the execute() method has been shimmed to insert + // the node into the graph + auto& kernel = arg_node_ptr->get_kernel(); + auto& node = static_cast(arg_node_ptr.get())->node; + KOKKOS_EXPECTS(!node); + kernel.set_sycl_graph_ptr(&m_graph); + kernel.set_sycl_graph_node_ptr(&node); + kernel.execute(); + KOKKOS_ENSURES(node); +} + +// Requires PredecessorRef is a specialization of GraphNodeRef that has +// already been added to this graph and NodeImpl is a specialization of +// GraphNodeImpl that has already been added to this graph. +template +inline void GraphImpl::add_predecessor( + NodeImplPtr arg_node_ptr, PredecessorRef arg_pred_ref) { + KOKKOS_EXPECTS(arg_node_ptr); + auto pred_ptr = GraphAccess::get_node_ptr(arg_pred_ref); + KOKKOS_EXPECTS(pred_ptr); + + auto& pred_node = pred_ptr->node_details_t::node; + KOKKOS_EXPECTS(pred_node); + + auto& node = arg_node_ptr->node_details_t::node; + KOKKOS_EXPECTS(node); + + m_graph.make_edge(*pred_node, *node); +} + +inline void GraphImpl::submit() { + if (!m_graph_exec) { + instantiate_graph(); + } + m_execution_space.sycl_queue().ext_oneapi_graph(*m_graph_exec); +} + +inline Kokkos::Experimental::SYCL const& +GraphImpl::get_execution_space() const noexcept { + return m_execution_space; +} + +inline auto GraphImpl::create_root_node_ptr() { + KOKKOS_EXPECTS(!m_graph_exec); + auto rv = std::make_shared(get_execution_space(), + _graph_node_is_root_ctor_tag{}); + rv->node_details_t::node = m_graph.add(); + return rv; +} + +template +inline auto GraphImpl::create_aggregate_ptr( + PredecessorRefs&&...) { + // The attachment to predecessors, which is all we really need, happens + // in the generic layer, which calls through to add_predecessor for + // each predecessor ref, so all we need to do here is create the (trivial) + // aggregate node. + return std::make_shared(m_execution_space, + _graph_node_kernel_ctor_tag{}, + aggregate_kernel_impl_t{}); +} +} // namespace Impl +} // namespace Kokkos + +#endif diff --git a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Instance.cpp b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Instance.cpp index 0e67adb578..5843dca812 100644 --- a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Instance.cpp +++ b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Instance.cpp @@ -166,26 +166,27 @@ int SYCLInternal::acquire_team_scratch_space() { return current_team_scratch; } -sycl::device_ptr SYCLInternal::resize_team_scratch_space( +Kokkos::Impl::sycl_device_ptr SYCLInternal::resize_team_scratch_space( int scratch_pool_id, std::int64_t bytes, bool force_shrink) { // Multiple ParallelFor/Reduce Teams can call this function at the same time // and invalidate the m_team_scratch_ptr. We use a pool to avoid any race // condition. - if (m_team_scratch_current_size[scratch_pool_id] == 0) { + auto mem_space = Kokkos::Experimental::SYCLDeviceUSMSpace(*m_queue); + if (m_team_scratch_current_size[scratch_pool_id] == 0 && bytes > 0) { m_team_scratch_current_size[scratch_pool_id] = bytes; - m_team_scratch_ptr[scratch_pool_id] = - Kokkos::kokkos_malloc( - "Kokkos::Experimental::SYCLDeviceUSMSpace::TeamScratchMemory", - m_team_scratch_current_size[scratch_pool_id]); + m_team_scratch_ptr[scratch_pool_id] = mem_space.allocate( + "Kokkos::Experimental::SYCL::InternalTeamScratchMemory", + m_team_scratch_current_size[scratch_pool_id]); } if ((bytes > m_team_scratch_current_size[scratch_pool_id]) || ((bytes < m_team_scratch_current_size[scratch_pool_id]) && (force_shrink))) { + mem_space.deallocate(m_team_scratch_ptr[scratch_pool_id], + m_team_scratch_current_size[scratch_pool_id]); m_team_scratch_current_size[scratch_pool_id] = bytes; - m_team_scratch_ptr[scratch_pool_id] = - Kokkos::kokkos_realloc( - m_team_scratch_ptr[scratch_pool_id], - m_team_scratch_current_size[scratch_pool_id]); + m_team_scratch_ptr[scratch_pool_id] = mem_space.allocate( + "Kokkos::Experimental::SYCL::InternalTeamScratchMemory", + m_team_scratch_current_size[scratch_pool_id]); } return m_team_scratch_ptr[scratch_pool_id]; } @@ -234,8 +235,8 @@ void SYCLInternal::finalize() { for (int i = 0; i < m_n_team_scratch; ++i) { if (m_team_scratch_current_size[i] > 0) { - Kokkos::kokkos_free( - m_team_scratch_ptr[i]); + device_mem_space.deallocate(m_team_scratch_ptr[i], + m_team_scratch_current_size[i]); m_team_scratch_current_size[i] = 0; m_team_scratch_ptr[i] = nullptr; } @@ -250,7 +251,8 @@ void SYCLInternal::finalize() { m_queue.reset(); } -sycl::device_ptr SYCLInternal::scratch_space(const std::size_t size) { +Kokkos::Impl::sycl_device_ptr SYCLInternal::scratch_space( + const std::size_t size) { if (verify_is_initialized("scratch_space") && m_scratchSpaceCount < scratch_count(size)) { auto mem_space = Kokkos::Experimental::SYCLDeviceUSMSpace(*m_queue); @@ -270,7 +272,8 @@ sycl::device_ptr SYCLInternal::scratch_space(const std::size_t size) { return m_scratchSpace; } -sycl::host_ptr SYCLInternal::scratch_host(const std::size_t size) { +Kokkos::Impl::sycl_host_ptr SYCLInternal::scratch_host( + const std::size_t size) { if (verify_is_initialized("scratch_unified") && m_scratchHostCount < scratch_count(size)) { auto mem_space = Kokkos::Experimental::SYCLHostUSMSpace(*m_queue); @@ -290,7 +293,8 @@ sycl::host_ptr SYCLInternal::scratch_host(const std::size_t size) { return m_scratchHost; } -sycl::device_ptr SYCLInternal::scratch_flags(const std::size_t size) { +Kokkos::Impl::sycl_device_ptr SYCLInternal::scratch_flags( + const std::size_t size) { if (verify_is_initialized("scratch_flags") && m_scratchFlagsCount < scratch_count(size)) { auto mem_space = Kokkos::Experimental::SYCLDeviceUSMSpace(*m_queue); diff --git a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Instance.hpp b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Instance.hpp index ab7e8ce71e..2d784ef8a5 100644 --- a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Instance.hpp +++ b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Instance.hpp @@ -43,13 +43,12 @@ class SYCLInternal { SYCLInternal& operator=(SYCLInternal&&) = delete; SYCLInternal(SYCLInternal&&) = delete; - sycl::device_ptr scratch_space(const std::size_t size); - sycl::device_ptr scratch_flags(const std::size_t size); - sycl::host_ptr scratch_host(const std::size_t size); + Kokkos::Impl::sycl_device_ptr scratch_space(const std::size_t size); + Kokkos::Impl::sycl_device_ptr scratch_flags(const std::size_t size); + Kokkos::Impl::sycl_host_ptr scratch_host(const std::size_t size); int acquire_team_scratch_space(); - sycl::device_ptr resize_team_scratch_space(int scratch_pool_id, - std::int64_t bytes, - bool force_shrink = false); + Kokkos::Impl::sycl_device_ptr resize_team_scratch_space( + int scratch_pool_id, std::int64_t bytes, bool force_shrink = false); void register_team_scratch_event(int scratch_pool_id, sycl::event event); uint32_t impl_get_instance_id() const; @@ -59,21 +58,22 @@ class SYCLInternal { uint32_t m_maxConcurrency = 0; uint64_t m_maxShmemPerBlock = 0; - std::size_t m_scratchSpaceCount = 0; - sycl::device_ptr m_scratchSpace = nullptr; - std::size_t m_scratchHostCount = 0; - sycl::host_ptr m_scratchHost = nullptr; - std::size_t m_scratchFlagsCount = 0; - sycl::device_ptr m_scratchFlags = nullptr; + std::size_t m_scratchSpaceCount = 0; + Kokkos::Impl::sycl_device_ptr m_scratchSpace = nullptr; + std::size_t m_scratchHostCount = 0; + Kokkos::Impl::sycl_host_ptr m_scratchHost = nullptr; + std::size_t m_scratchFlagsCount = 0; + Kokkos::Impl::sycl_device_ptr m_scratchFlags = nullptr; // mutex to access shared memory mutable std::mutex m_mutexScratchSpace; // Team Scratch Level 1 Space - static constexpr int m_n_team_scratch = 10; - mutable int64_t m_team_scratch_current_size[m_n_team_scratch] = {}; - mutable sycl::device_ptr m_team_scratch_ptr[m_n_team_scratch] = {}; - mutable int m_current_team_scratch = 0; - mutable sycl::event m_team_scratch_event[m_n_team_scratch] = {}; + static constexpr int m_n_team_scratch = 10; + mutable int64_t m_team_scratch_current_size[m_n_team_scratch] = {}; + mutable Kokkos::Impl::sycl_device_ptr + m_team_scratch_ptr[m_n_team_scratch] = {}; + mutable int m_current_team_scratch = 0; + mutable sycl::event m_team_scratch_event[m_n_team_scratch] = {}; mutable std::mutex m_team_scratch_mutex; uint32_t m_instance_id = Kokkos::Tools::Experimental::Impl::idForInstance< diff --git a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_ParallelFor_MDRange.hpp b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_ParallelFor_MDRange.hpp index 7fbf5420f8..cb7b1048da 100644 --- a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_ParallelFor_MDRange.hpp +++ b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_ParallelFor_MDRange.hpp @@ -120,7 +120,7 @@ class Kokkos::Impl::ParallelFor, desul::ensure_sycl_lock_arrays_on_device(q); - auto parallel_for_event = q.submit([&](sycl::handler& cgh) { + auto cgh_lambda = [&](sycl::handler& cgh) { const auto range = compute_ranges(); const sycl::range<3> global_range = range.get_global_range(); const sycl::range<3> local_range = range.get_local_range(); @@ -153,12 +153,22 @@ class Kokkos::Impl::ParallelFor, {global_x, global_y, global_z}, {local_x, local_y, local_z}) .exec_range(); }); - }); -#ifndef KOKKOS_IMPL_SYCL_USE_IN_ORDER_QUEUES - q.ext_oneapi_submit_barrier(std::vector{parallel_for_event}); -#endif + }; - return parallel_for_event; +#ifdef SYCL_EXT_ONEAPI_GRAPH + if constexpr (Policy::is_graph_kernel::value) { + sycl_attach_kernel_to_node(*this, cgh_lambda); + return {}; + } else +#endif + { + auto parallel_for_event = q.submit(cgh_lambda); + +#ifndef KOKKOS_IMPL_SYCL_USE_IN_ORDER_QUEUES + q.ext_oneapi_submit_barrier(std::vector{parallel_for_event}); +#endif + return parallel_for_event; + } } public: @@ -181,12 +191,6 @@ class Kokkos::Impl::ParallelFor, functor_wrapper.register_event(event); } - ParallelFor(const ParallelFor&) = delete; - ParallelFor(ParallelFor&&) = delete; - ParallelFor& operator=(const ParallelFor&) = delete; - ParallelFor& operator=(ParallelFor&&) = delete; - ~ParallelFor() = default; - ParallelFor(const FunctorType& arg_functor, const Policy& arg_policy) : m_functor(arg_functor), m_policy(arg_policy), diff --git a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_ParallelFor_Range.hpp b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_ParallelFor_Range.hpp index b4de7eb89f..8ef43d392c 100644 --- a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_ParallelFor_Range.hpp +++ b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_ParallelFor_Range.hpp @@ -17,11 +17,15 @@ #ifndef KOKKOS_SYCL_PARALLEL_FOR_RANGE_HPP_ #define KOKKOS_SYCL_PARALLEL_FOR_RANGE_HPP_ +#ifdef SYCL_EXT_ONEAPI_AUTO_LOCAL_RANGE +#include +#endif #ifndef KOKKOS_IMPL_SYCL_USE_IN_ORDER_QUEUES #include #endif namespace Kokkos::Impl { +#ifndef SYCL_EXT_ONEAPI_AUTO_LOCAL_RANGE template struct FunctorWrapperRangePolicyParallelFor { using WorkTag = typename Policy::work_tag; @@ -37,14 +41,15 @@ struct FunctorWrapperRangePolicyParallelFor { typename Policy::index_type m_begin; FunctorWrapper m_functor_wrapper; }; +#endif // Same as above but for a user-provided workgroup size template struct FunctorWrapperRangePolicyParallelForCustom { using WorkTag = typename Policy::work_tag; - void operator()(sycl::item<1> item) const { - const typename Policy::index_type id = item.get_linear_id(); + void operator()(sycl::nd_item<1> item) const { + const typename Policy::index_type id = item.get_global_linear_id(); if (id < m_work_size) { const auto shifted_id = id + m_begin; if constexpr (std::is_void_v) @@ -74,27 +79,47 @@ class Kokkos::Impl::ParallelFor, const Policy m_policy; template - static sycl::event sycl_direct_launch(const Policy& policy, - const Functor& functor, - const sycl::event& memcpy_event) { + sycl::event sycl_direct_launch(const Policy& policy, const Functor& functor, + const sycl::event& memcpy_event) const { // Convenience references const Kokkos::Experimental::SYCL& space = policy.space(); sycl::queue& q = space.sycl_queue(); desul::ensure_sycl_lock_arrays_on_device(q); - auto parallel_for_event = q.submit([&](sycl::handler& cgh) { + auto cgh_lambda = [&](sycl::handler& cgh) { #ifndef KOKKOS_IMPL_SYCL_USE_IN_ORDER_QUEUES cgh.depends_on(memcpy_event); #else (void)memcpy_event; #endif + if (policy.chunk_size() <= 1) { +#ifdef SYCL_EXT_ONEAPI_AUTO_LOCAL_RANGE + const auto actual_range = policy.end() - policy.begin(); + FunctorWrapperRangePolicyParallelForCustom f{ + policy.begin(), functor, actual_range}; + // Round the actual range up to the closest power of two not exceeding + // the maximum workgroup size + const auto max_wgroup_size = + q.get_device().get_info(); + const auto wgroup_size_multiple = Kokkos::bit_floor( + std::min(max_wgroup_size, actual_range)); + + const auto launch_range = (actual_range + wgroup_size_multiple - 1) / + wgroup_size_multiple * wgroup_size_multiple; + sycl::nd_range<1> range( + launch_range, sycl::ext::oneapi::experimental::auto_range<1>()); + cgh.parallel_for< + FunctorWrapperRangePolicyParallelForCustom>(range, + f); +#else FunctorWrapperRangePolicyParallelFor f{policy.begin(), functor}; sycl::range<1> range(policy.end() - policy.begin()); cgh.parallel_for>( range, f); +#endif } else { // Use the chunk size as workgroup size. We need to make sure that the // range the kernel is launched with is a multiple of the workgroup @@ -111,12 +136,22 @@ class Kokkos::Impl::ParallelFor, FunctorWrapperRangePolicyParallelForCustom>(range, f); } - }); -#ifndef KOKKOS_IMPL_SYCL_USE_IN_ORDER_QUEUES - q.ext_oneapi_submit_barrier(std::vector{parallel_for_event}); -#endif + }; - return parallel_for_event; +#ifdef SYCL_EXT_ONEAPI_GRAPH + if constexpr (Policy::is_graph_kernel::value) { + sycl_attach_kernel_to_node(*this, cgh_lambda); + return {}; + } else +#endif + { + auto parallel_for_event = q.submit(cgh_lambda); + +#ifndef KOKKOS_IMPL_SYCL_USE_IN_ORDER_QUEUES + q.ext_oneapi_submit_barrier(std::vector{parallel_for_event}); +#endif + return parallel_for_event; + } } public: @@ -137,12 +172,6 @@ class Kokkos::Impl::ParallelFor, functor_wrapper.register_event(event); } - ParallelFor(const ParallelFor&) = delete; - ParallelFor(ParallelFor&&) = delete; - ParallelFor& operator=(const ParallelFor&) = delete; - ParallelFor& operator=(ParallelFor&&) = delete; - ~ParallelFor() = default; - ParallelFor(const FunctorType& arg_functor, const Policy& arg_policy) : m_functor(arg_functor), m_policy(arg_policy) {} }; diff --git a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_ParallelFor_Team.hpp b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_ParallelFor_Team.hpp index ecb4a863da..cf7f582bc7 100644 --- a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_ParallelFor_Team.hpp +++ b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_ParallelFor_Team.hpp @@ -22,13 +22,14 @@ #include #include +#include #include template class Kokkos::Impl::ParallelFor, Kokkos::Experimental::SYCL> { public: - using Policy = TeamPolicyInternal; + using Policy = TeamPolicy; using functor_type = FunctorType; using size_type = ::Kokkos::Experimental::SYCL::size_type; @@ -44,24 +45,19 @@ class Kokkos::Impl::ParallelFor, size_type const m_vector_size; int m_shmem_begin; int m_shmem_size; - sycl::device_ptr m_global_scratch_ptr; size_t m_scratch_size[2]; - // Only let one ParallelFor instance at a time use the team scratch memory. - // The constructor acquires the mutex which is released in the destructor. - std::scoped_lock m_scratch_buffers_lock; - int m_scratch_pool_id = -1; template - sycl::event sycl_direct_launch(const Policy& policy, + sycl::event sycl_direct_launch(const sycl_device_ptr global_scratch_ptr, const FunctorWrapper& functor_wrapper, const sycl::event& memcpy_event) const { // Convenience references - const Kokkos::Experimental::SYCL& space = policy.space(); + const Kokkos::Experimental::SYCL& space = m_policy.space(); sycl::queue& q = space.sycl_queue(); desul::ensure_sycl_lock_arrays_on_device(q); - auto parallel_for_event = q.submit([&](sycl::handler& cgh) { + auto cgh_lambda = [&](sycl::handler& cgh) { // FIXME_SYCL accessors seem to need a size greater than zero at least for // host queues sycl::local_accessor team_scratch_memory_L0( @@ -72,7 +68,6 @@ class Kokkos::Impl::ParallelFor, // Avoid capturing *this since it might not be trivially copyable const auto shmem_begin = m_shmem_begin; const size_t scratch_size[2] = {m_scratch_size[0], m_scratch_size[1]}; - sycl::device_ptr const global_scratch_ptr = m_global_scratch_ptr; auto lambda = [=](sycl::nd_item<2> item) { const member_type team_member( @@ -114,28 +109,53 @@ class Kokkos::Impl::ParallelFor, sycl::range<2>(m_team_size, m_league_size * final_vector_size), sycl::range<2>(m_team_size, final_vector_size)), lambda); - }); -#ifndef KOKKOS_IMPL_SYCL_USE_IN_ORDER_QUEUES - q.ext_oneapi_submit_barrier(std::vector{parallel_for_event}); + }; + +#ifdef SYCL_EXT_ONEAPI_GRAPH + if constexpr (Policy::is_graph_kernel::value) { + sycl_attach_kernel_to_node(*this, cgh_lambda); + return {}; + } else #endif - return parallel_for_event; + { + auto parallel_for_event = q.submit(cgh_lambda); + +#ifndef KOKKOS_IMPL_SYCL_USE_IN_ORDER_QUEUES + q.ext_oneapi_submit_barrier(std::vector{parallel_for_event}); +#endif + return parallel_for_event; + } } public: inline void execute() const { if (m_league_size == 0) return; - auto& space = *m_policy.space().impl_internal_space_instance(); + auto& instance = *m_policy.space().impl_internal_space_instance(); + + // Only let one instance at a time resize the instance's scratch memory + // allocations. + std::scoped_lock team_scratch_lock( + instance.m_team_scratch_mutex); + + // Functor's reduce memory, team scan memory, and team shared memory depend + // upon team size. + int scratch_pool_id = instance.acquire_team_scratch_space(); + const sycl_device_ptr global_scratch_ptr = + static_cast>(instance.resize_team_scratch_space( + scratch_pool_id, + static_cast(m_scratch_size[1]) * m_league_size)); + Kokkos::Experimental::Impl::SYCLInternal::IndirectKernelMem& - indirectKernelMem = space.get_indirect_kernel_mem(); + indirectKernelMem = instance.get_indirect_kernel_mem(); auto functor_wrapper = Experimental::Impl::make_sycl_function_wrapper( m_functor, indirectKernelMem); - sycl::event event = sycl_direct_launch(m_policy, functor_wrapper, + sycl::event event = sycl_direct_launch(global_scratch_ptr, functor_wrapper, functor_wrapper.get_copy_event()); functor_wrapper.register_event(event); - space.register_team_scratch_event(m_scratch_pool_id, event); + instance.register_team_scratch_event(scratch_pool_id, event); } ParallelFor(FunctorType const& arg_functor, Policy const& arg_policy) @@ -143,10 +163,7 @@ class Kokkos::Impl::ParallelFor, m_policy(arg_policy), m_league_size(arg_policy.league_size()), m_team_size(arg_policy.team_size()), - m_vector_size(arg_policy.impl_vector_length()), - m_scratch_buffers_lock(arg_policy.space() - .impl_internal_space_instance() - ->m_team_scratch_mutex) { + m_vector_size(arg_policy.impl_vector_length()) { // FIXME_SYCL optimize if (m_team_size < 0) m_team_size = @@ -159,22 +176,14 @@ class Kokkos::Impl::ParallelFor, m_scratch_size[0] = m_shmem_size; m_scratch_size[1] = m_policy.scratch_size(1, m_team_size); - // Functor's reduce memory, team scan memory, and team shared memory depend - // upon team size. - auto& space = *m_policy.space().impl_internal_space_instance(); - m_scratch_pool_id = space.acquire_team_scratch_space(); - m_global_scratch_ptr = - static_cast>(space.resize_team_scratch_space( - m_scratch_pool_id, - static_cast(m_scratch_size[1]) * m_league_size)); - - if (static_cast(space.m_maxShmemPerBlock) < + const auto& instance = *m_policy.space().impl_internal_space_instance(); + if (static_cast(instance.m_maxShmemPerBlock) < m_shmem_size - m_shmem_begin) { std::stringstream out; out << "Kokkos::Impl::ParallelFor insufficient shared memory! " "Requested " << m_shmem_size - m_shmem_begin << " bytes but maximum is " - << space.m_maxShmemPerBlock << '\n'; + << instance.m_maxShmemPerBlock << '\n'; Kokkos::Impl::throw_runtime_exception(out.str()); } diff --git a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_ParallelReduce_MDRange.hpp b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_ParallelReduce_MDRange.hpp index f55280e22e..0774b24bca 100644 --- a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_ParallelReduce_MDRange.hpp +++ b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_ParallelReduce_MDRange.hpp @@ -77,9 +77,7 @@ class Kokkos::Impl::ParallelReduce::accessible), - m_scratch_buffers_lock( - m_space.impl_internal_space_instance()->m_mutexScratchSpace) {} + typename View::memory_space>::accessible) {} private: template @@ -94,10 +92,10 @@ class Kokkos::Impl::ParallelReduce results_ptr; + sycl_device_ptr results_ptr; auto host_result_ptr = (m_result_ptr && !m_result_ptr_device_accessible) - ? static_cast>( + ? static_cast>( instance.scratch_host(sizeof(value_type) * value_count)) : nullptr; @@ -108,13 +106,13 @@ class Kokkos::Impl::ParallelReduce>( + results_ptr = static_cast>( instance.scratch_space(sizeof(value_type) * value_count)); auto device_accessible_result_ptr = m_result_ptr_device_accessible @@ -129,12 +127,20 @@ class Kokkos::Impl::ParallelReduce{parallel_reduce_event}); + }; + +#ifdef SYCL_EXT_ONEAPI_GRAPH + if constexpr (Policy::is_graph_kernel::value) { + sycl_attach_kernel_to_node(*this, cgh_lambda); + } else #endif - last_reduction_event = parallel_reduce_event; + { + last_reduction_event = q.submit(cgh_lambda); +#ifndef KOKKOS_IMPL_SYCL_USE_IN_ORDER_QUEUES + q.ext_oneapi_submit_barrier( + std::vector{last_reduction_event}); +#endif + } } else { // Otherwise (when n_tiles is not zero), we perform a reduction on the // values in all workgroups separately, write the workgroup results back @@ -155,16 +161,16 @@ class Kokkos::Impl::ParallelReduce>( + results_ptr = static_cast>( instance.scratch_space(sizeof(value_type) * value_count * n_wgroups)); auto device_accessible_result_ptr = m_result_ptr_device_accessible ? static_cast>(m_result_ptr) : static_cast>(host_result_ptr); - auto scratch_flags = static_cast>( + auto scratch_flags = static_cast>( instance.scratch_flags(sizeof(unsigned int))); - auto parallel_reduce_event = q.submit([&](sycl::handler& cgh) { + auto cgh_lambda = [&](sycl::handler& cgh) { sycl::local_accessor local_mem( sycl::range<1>(wgroup_size) * value_count, cgh); sycl::local_accessor num_teams_done(1, cgh); @@ -298,12 +304,19 @@ class Kokkos::Impl::ParallelReduce{parallel_reduce_event}); + }; +#ifdef SYCL_EXT_ONEAPI_GRAPH + if constexpr (Policy::is_graph_kernel::value) { + sycl_attach_kernel_to_node(*this, cgh_lambda); + } else #endif - last_reduction_event = parallel_reduce_event; + { + last_reduction_event = q.submit(cgh_lambda); +#ifndef KOKKOS_IMPL_SYCL_USE_IN_ORDER_QUEUES + q.ext_oneapi_submit_barrier( + std::vector{last_reduction_event}); +#endif + } } // At this point, the reduced value is written to the entry in results_ptr @@ -311,6 +324,11 @@ class Kokkos::Impl::ParallelReduce::execute: result " "not device-accessible"); @@ -330,6 +348,12 @@ class Kokkos::Impl::ParallelReduce scratch_buffers_lock( + instance.m_mutexScratchSpace); + using IndirectKernelMem = Kokkos::Experimental::Impl::SYCLInternal::IndirectKernelMem; IndirectKernelMem& indirectKernelMem = instance.get_indirect_kernel_mem(); @@ -349,10 +373,6 @@ class Kokkos::Impl::ParallelReduce m_scratch_buffers_lock; }; #endif /* KOKKOS_SYCL_PARALLEL_REDUCE_MDRANGE_HPP */ diff --git a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_ParallelReduce_Range.hpp b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_ParallelReduce_Range.hpp index 5333e3c8a8..2d46ffc77d 100644 --- a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_ParallelReduce_Range.hpp +++ b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_ParallelReduce_Range.hpp @@ -50,9 +50,7 @@ class Kokkos::Impl::ParallelReduce::accessible), - m_scratch_buffers_lock( - p.space().impl_internal_space_instance()->m_mutexScratchSpace) {} + typename View::memory_space>::accessible) {} private: template @@ -69,10 +67,10 @@ class Kokkos::Impl::ParallelReduce results_ptr = nullptr; + sycl_device_ptr results_ptr = nullptr; auto host_result_ptr = (m_result_ptr && !m_result_ptr_device_accessible) - ? static_cast>( + ? static_cast>( instance.scratch_host(sizeof(value_type) * value_count)) : nullptr; auto device_accessible_result_ptr = @@ -88,10 +86,10 @@ class Kokkos::Impl::ParallelReduce>( + results_ptr = static_cast>( instance.scratch_space(sizeof(value_type) * value_count)); - auto parallel_reduce_event = q.submit([&](sycl::handler& cgh) { + auto cgh_lambda = [&](sycl::handler& cgh) { const auto begin = policy.begin(); #ifndef KOKKOS_IMPL_SYCL_USE_IN_ORDER_QUEUES cgh.depends_on(memcpy_event); @@ -114,24 +112,32 @@ class Kokkos::Impl::ParallelReduce{parallel_reduce_event}); + }; + +#ifdef SYCL_EXT_ONEAPI_GRAPH + if constexpr (Policy::is_graph_kernel::value) { + sycl_attach_kernel_to_node(*this, cgh_lambda); + } else #endif - last_reduction_event = parallel_reduce_event; + { + last_reduction_event = q.submit(cgh_lambda); +#ifndef KOKKOS_IMPL_SYCL_USE_IN_ORDER_QUEUES + q.ext_oneapi_submit_barrier( + std::vector{last_reduction_event}); +#endif + } } else { // Otherwise (when size > 1), we perform a reduction on the values in all // workgroups separately, write the workgroup results back to global // memory and recurse until only one workgroup does the reduction and thus // gets the final value. - auto scratch_flags = static_cast>( + auto scratch_flags = static_cast>( instance.scratch_flags(sizeof(unsigned int))); auto reduction_lambda_factory = [&](sycl::local_accessor local_mem, sycl::local_accessor num_teams_done, - sycl::device_ptr results_ptr, int values_per_thread) { + sycl_device_ptr results_ptr, int values_per_thread) { const auto begin = policy.begin(); auto lambda = [=](sycl::nd_item<1> item) { @@ -241,7 +247,7 @@ class Kokkos::Impl::ParallelReduce num_teams_done(1, cgh); auto dummy_reduction_lambda = @@ -302,7 +308,7 @@ class Kokkos::Impl::ParallelReduce>(instance.scratch_space( + static_cast>(instance.scratch_space( sizeof(value_type) * value_count * n_wgroups)); sycl::local_accessor local_mem( @@ -320,12 +326,20 @@ class Kokkos::Impl::ParallelReduce(n_wgroups * wgroup_size, wgroup_size), reduction_lambda); - }); -#ifndef KOKKOS_IMPL_SYCL_USE_IN_ORDER_QUEUES - q.ext_oneapi_submit_barrier( - std::vector{parallel_reduce_event}); + }; + +#ifdef SYCL_EXT_ONEAPI_GRAPH + if constexpr (Policy::is_graph_kernel::value) { + sycl_attach_kernel_to_node(*this, cgh_lambda); + } else #endif - last_reduction_event = parallel_reduce_event; + { + last_reduction_event = q.submit(cgh_lambda); +#ifndef KOKKOS_IMPL_SYCL_USE_IN_ORDER_QUEUES + q.ext_oneapi_submit_barrier( + std::vector{last_reduction_event}); +#endif + } } // At this point, the reduced value is written to the entry in results_ptr @@ -333,6 +347,11 @@ class Kokkos::Impl::ParallelReduce::execute: result " "not device-accessible"); @@ -347,6 +366,12 @@ class Kokkos::Impl::ParallelReduce scratch_buffers_lock( + instance.m_mutexScratchSpace); + using IndirectKernelMem = Kokkos::Experimental::Impl::SYCLInternal::IndirectKernelMem; IndirectKernelMem& indirectKernelMem = instance.get_indirect_kernel_mem(); @@ -366,10 +391,6 @@ class Kokkos::Impl::ParallelReduce m_scratch_buffers_lock; }; #endif /* KOKKOS_SYCL_PARALLEL_REDUCE_RANGE_HPP */ diff --git a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_ParallelReduce_Team.hpp b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_ParallelReduce_Team.hpp index 27165c59e3..b443bcbf90 100644 --- a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_ParallelReduce_Team.hpp +++ b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_ParallelReduce_Team.hpp @@ -23,6 +23,7 @@ #include #include +#include #include template @@ -30,7 +31,7 @@ class Kokkos::Impl::ParallelReduce, Kokkos::Experimental::SYCL> { public: - using Policy = TeamPolicyInternal; + using Policy = TeamPolicy; using FunctorType = typename CombinedFunctorReducerType::functor_type; using ReducerType = typename CombinedFunctorReducerType::reducer_type; @@ -54,24 +55,18 @@ class Kokkos::Impl::ParallelReduce m_global_scratch_ptr; size_t m_scratch_size[2]; const size_type m_league_size; int m_team_size; const size_type m_vector_size; - // Only let one ParallelReduce instance at a time use the team scratch memory - // and the host scratch memory. The constructor acquires the mutex which is - // released in the destructor. - std::scoped_lock m_scratch_buffers_lock; - int m_scratch_pool_id = -1; - template + template sycl::event sycl_direct_launch( - const PolicyType& policy, + const sycl_device_ptr global_scratch_ptr, const CombinedFunctorReducerWrapper& functor_reducer_wrapper, const sycl::event& memcpy_event) const { // Convenience references - const Kokkos::Experimental::SYCL& space = policy.space(); + const Kokkos::Experimental::SYCL& space = m_policy.space(); Kokkos::Experimental::Impl::SYCLInternal& instance = *space.impl_internal_space_instance(); sycl::queue& q = space.sycl_queue(); @@ -82,7 +77,7 @@ class Kokkos::Impl::ParallelReduce>( + ? static_cast>( instance.scratch_host(sizeof(value_type) * value_count)) : nullptr; @@ -95,14 +90,14 @@ class Kokkos::Impl::ParallelReduce>(instance.scratch_space( + static_cast>(instance.scratch_space( sizeof(value_type) * std::max(value_count, 1u))); auto device_accessible_result_ptr = m_result_ptr_device_accessible ? static_cast>(m_result_ptr) : static_cast>(host_result_ptr); - auto parallel_reduce_event = q.submit([&](sycl::handler& cgh) { + auto cgh_lambda = [&](sycl::handler& cgh) { // FIXME_SYCL accessors seem to need a size greater than zero at least // for host queues sycl::local_accessor team_scratch_memory_L0( @@ -113,7 +108,6 @@ class Kokkos::Impl::ParallelReduce const global_scratch_ptr = m_global_scratch_ptr; #ifndef KOKKOS_IMPL_SYCL_USE_IN_ORDER_QUEUES cgh.depends_on(memcpy_event); @@ -144,19 +138,26 @@ class Kokkos::Impl::ParallelReduce{parallel_reduce_event}); + }; +#ifdef SYCL_EXT_ONEAPI_GRAPH + if constexpr (Policy::is_graph_kernel::value) { + sycl_attach_kernel_to_node(*this, cgh_lambda); + } else #endif - last_reduction_event = parallel_reduce_event; + { + last_reduction_event = q.submit(cgh_lambda); +#ifndef KOKKOS_IMPL_SYCL_USE_IN_ORDER_QUEUES + q.ext_oneapi_submit_barrier( + std::vector{last_reduction_event}); +#endif + } } else { // Otherwise, (if the total range has more than one element) we perform a // reduction on the values in all workgroups separately, write the // workgroup results back to global memory and recurse until only one // workgroup does the reduction and thus gets the final value. - auto parallel_reduce_event = q.submit([&](sycl::handler& cgh) { - auto scratch_flags = static_cast>( + auto cgh_lambda = [&](sycl::handler& cgh) { + auto scratch_flags = static_cast>( instance.scratch_flags(sizeof(unsigned int))); // FIXME_SYCL accessors seem to need a size greater than zero at least @@ -170,12 +171,11 @@ class Kokkos::Impl::ParallelReduce const global_scratch_ptr = m_global_scratch_ptr; sycl::local_accessor num_teams_done(1, cgh); auto team_reduction_factory = [&](sycl::local_accessor local_mem, - sycl::device_ptr results_ptr) { + sycl_device_ptr results_ptr) { auto device_accessible_result_ptr = m_result_ptr_device_accessible ? static_cast>(m_result_ptr) @@ -331,7 +331,7 @@ class Kokkos::Impl::ParallelReduce((size + wgroup_size - 1) / wgroup_size, 1); results_ptr = - static_cast>(instance.scratch_space( + static_cast>(instance.scratch_space( sizeof(value_type) * std::max(value_count, 1u) * init_size)); size_t max_work_groups = @@ -359,12 +359,19 @@ class Kokkos::Impl::ParallelReduce(m_team_size, n_wgroups * m_vector_size), sycl::range<2>(m_team_size, m_vector_size)), reduction_lambda); - }); -#ifndef KOKKOS_IMPL_SYCL_USE_IN_ORDER_QUEUES - q.ext_oneapi_submit_barrier( - std::vector{parallel_reduce_event}); + }; +#ifdef SYCL_EXT_ONEAPI_GRAPH + if constexpr (Policy::is_graph_kernel::value) { + sycl_attach_kernel_to_node(*this, cgh_lambda); + } else #endif - last_reduction_event = parallel_reduce_event; + { + last_reduction_event = q.submit(cgh_lambda); +#ifndef KOKKOS_IMPL_SYCL_USE_IN_ORDER_QUEUES + q.ext_oneapi_submit_barrier( + std::vector{last_reduction_event}); +#endif + } } // At this point, the reduced value is written to the entry in results_ptr @@ -372,6 +379,11 @@ class Kokkos::Impl::ParallelReduce::execute: result not " "device-accessible"); @@ -386,6 +398,22 @@ class Kokkos::Impl::ParallelReduce scratch_buffers_lock( + instance.m_mutexScratchSpace); + std::scoped_lock team_scratch_lock( + instance.m_team_scratch_mutex); + + // Functor's reduce memory, team scan memory, and team shared memory depend + // upon team size. + int scratch_pool_id = instance.acquire_team_scratch_space(); + const sycl_device_ptr global_scratch_ptr = + static_cast>(instance.resize_team_scratch_space( + scratch_pool_id, + static_cast(m_scratch_size[1]) * m_league_size)); + using IndirectKernelMem = Kokkos::Experimental::Impl::SYCLInternal::IndirectKernelMem; IndirectKernelMem& indirectKernelMem = instance.get_indirect_kernel_mem(); @@ -395,14 +423,24 @@ class Kokkos::Impl::ParallelReduce + ParallelReduce(CombinedFunctorReducerType const& arg_functor_reducer, + Policy const& arg_policy, ViewType const& arg_result) + : m_functor_reducer(arg_functor_reducer), + m_policy(arg_policy), + m_result_ptr(arg_result.data()), + m_result_ptr_device_accessible( + MemorySpaceAccess::accessible), + m_league_size(arg_policy.league_size()), + m_team_size(arg_policy.team_size()), + m_vector_size(arg_policy.impl_vector_length()) { // FIXME_SYCL optimize if (m_team_size < 0) m_team_size = m_policy.team_size_recommended( @@ -423,22 +461,15 @@ class Kokkos::Impl::ParallelReduce>(space.resize_team_scratch_space( - m_scratch_pool_id, - static_cast(m_scratch_size[1]) * m_league_size)); - - if (static_cast(space.m_maxShmemPerBlock) < + const Kokkos::Experimental::Impl::SYCLInternal& instance = + *m_policy.space().impl_internal_space_instance(); + if (static_cast(instance.m_maxShmemPerBlock) < m_shmem_size - m_shmem_begin) { std::stringstream out; out << "Kokkos::Impl::ParallelFor insufficient shared memory! " "Requested " << m_shmem_size - m_shmem_begin << " bytes but maximum is " - << space.m_maxShmemPerBlock << '\n'; + << instance.m_maxShmemPerBlock << '\n'; Kokkos::Impl::throw_runtime_exception(out.str()); } @@ -448,25 +479,6 @@ class Kokkos::Impl::ParallelReduce requested too large team size."); } - - public: - template - ParallelReduce(CombinedFunctorReducerType const& arg_functor_reducer, - Policy const& arg_policy, ViewType const& arg_result) - : m_functor_reducer(arg_functor_reducer), - m_policy(arg_policy), - m_result_ptr(arg_result.data()), - m_result_ptr_device_accessible( - MemorySpaceAccess::accessible), - m_league_size(arg_policy.league_size()), - m_team_size(arg_policy.team_size()), - m_vector_size(arg_policy.impl_vector_length()), - m_scratch_buffers_lock(arg_policy.space() - .impl_internal_space_instance() - ->m_team_scratch_mutex) { - initialize(); - } }; #endif diff --git a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_ParallelScan_Range.hpp b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_ParallelScan_Range.hpp index 977b69bc9e..bdb5b88377 100644 --- a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_ParallelScan_Range.hpp +++ b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_ParallelScan_Range.hpp @@ -18,6 +18,7 @@ #define KOKKOS_SYCL_PARALLEL_SCAN_RANGE_HPP #include +#include #include #include @@ -35,20 +36,38 @@ void workgroup_scan(sycl::nd_item item, const FunctorType& final_reducer, auto sg = item.get_sub_group(); const int sg_group_id = sg.get_group_id()[0]; const int id_in_sg = sg.get_local_id()[0]; + const int local_range = std::min(sg.get_local_range()[0], global_range); - for (int stride = 1; stride < global_range; stride <<= 1) { - auto tmp = sg.shuffle_up(local_value, stride); +#if defined(KOKKOS_ARCH_INTEL_GPU) || defined(KOKKOS_IMPL_ARCH_NVIDIA_GPU) + auto shuffle_combine = [&](int stride) { + if (stride < local_range) { + auto tmp = Kokkos::Impl::SYCLReduction::shift_group_right(sg, local_value, + stride); + if (id_in_sg >= stride) final_reducer.join(&local_value, &tmp); + } + }; + shuffle_combine(1); + shuffle_combine(2); + shuffle_combine(4); + shuffle_combine(8); + shuffle_combine(16); + KOKKOS_ASSERT(local_range <= 32); +#else + for (int stride = 1; stride < local_range; stride <<= 1) { + auto tmp = + Kokkos::Impl::SYCLReduction::shift_group_right(sg, local_value, stride); if (id_in_sg >= stride) final_reducer.join(&local_value, &tmp); } +#endif const int max_subgroup_size = sg.get_max_local_range()[0]; const int n_active_subgroups = (global_range + max_subgroup_size - 1) / max_subgroup_size; - const int local_range = sg.get_local_range()[0]; if (id_in_sg == local_range - 1 && sg_group_id < n_active_subgroups) local_mem[sg_group_id] = local_value; - local_value = sg.shuffle_up(local_value, 1); + local_value = + Kokkos::Impl::SYCLReduction::shift_group_right(sg, local_value, 1); if (id_in_sg == 0) final_reducer.init(&local_value); sycl::group_barrier(item.get_group()); @@ -61,8 +80,29 @@ void workgroup_scan(sycl::nd_item item, const FunctorType& final_reducer, const auto upper_bound = std::min(local_range, n_active_subgroups - round * local_range); auto local_sg_value = local_mem[idx < n_active_subgroups ? idx : 0]; +#if defined(KOKKOS_ARCH_INTEL_GPU) || defined(KOKKOS_IMPL_ARCH_NVIDIA_GPU) + auto shuffle_combine_sg = [&](int stride) { + if (stride < upper_bound) { + auto tmp = Kokkos::Impl::SYCLReduction::shift_group_right( + sg, local_sg_value, stride); + if (id_in_sg >= stride) { + if (idx < n_active_subgroups) + final_reducer.join(&local_sg_value, &tmp); + else + local_sg_value = tmp; + } + } + }; + shuffle_combine_sg(1); + shuffle_combine_sg(2); + shuffle_combine_sg(4); + shuffle_combine_sg(8); + shuffle_combine_sg(16); + KOKKOS_ASSERT(upper_bound <= 32); +#else for (int stride = 1; stride < upper_bound; stride <<= 1) { - auto tmp = sg.shuffle_up(local_sg_value, stride); + auto tmp = Kokkos::Impl::SYCLReduction::shift_group_right( + sg, local_sg_value, stride); if (id_in_sg >= stride) { if (idx < n_active_subgroups) final_reducer.join(&local_sg_value, &tmp); @@ -70,6 +110,7 @@ void workgroup_scan(sycl::nd_item item, const FunctorType& final_reducer, local_sg_value = tmp; } } +#endif if (idx < n_active_subgroups) { local_mem[idx] = local_sg_value; if (round > 0) @@ -111,14 +152,10 @@ class ParallelScanSYCLBase { const CombinedFunctorReducer m_functor_reducer; const Policy m_policy; - sycl::host_ptr m_scratch_host = nullptr; + sycl_host_ptr m_scratch_host = nullptr; pointer_type m_result_ptr; const bool m_result_ptr_device_accessible; - // Only let one ParallelScan instance at a time use the host scratch memory. - // The constructor acquires the mutex which is released in the destructor. - std::scoped_lock m_scratch_buffers_lock; - private: template sycl::event sycl_direct_launch(const FunctorWrapper& functor_wrapper, @@ -131,95 +168,93 @@ class ParallelScanSYCLBase { const auto size = m_policy.end() - m_policy.begin(); - auto scratch_flags = static_cast>( + auto scratch_flags = static_cast>( instance.scratch_flags(sizeof(unsigned int))); const auto begin = m_policy.begin(); // Initialize global memory - auto scan_lambda_factory = - [&](sycl::local_accessor local_mem, - sycl::local_accessor num_teams_done, - sycl::device_ptr global_mem_, - sycl::device_ptr group_results_) { - auto lambda = [=](sycl::nd_item<1> item) { - auto global_mem = global_mem_; - auto group_results = group_results_; + auto scan_lambda_factory = [&](sycl::local_accessor local_mem, + sycl::local_accessor + num_teams_done, + sycl_device_ptr global_mem_, + sycl_device_ptr group_results_) { + auto lambda = [=](sycl::nd_item<1> item) { + auto global_mem = global_mem_; + auto group_results = group_results_; - const CombinedFunctorReducer< - FunctorType, typename Analysis::Reducer>& functor_reducer = - functor_wrapper.get_functor(); - const FunctorType& functor = functor_reducer.get_functor(); - const typename Analysis::Reducer& reducer = - functor_reducer.get_reducer(); + const CombinedFunctorReducer& + functor_reducer = functor_wrapper.get_functor(); + const FunctorType& functor = functor_reducer.get_functor(); + const typename Analysis::Reducer& reducer = + functor_reducer.get_reducer(); - const auto n_wgroups = item.get_group_range()[0]; - const int wgroup_size = item.get_local_range()[0]; + const auto n_wgroups = item.get_group_range()[0]; + const int wgroup_size = item.get_local_range()[0]; - const int local_id = item.get_local_linear_id(); - const index_type global_id = item.get_global_linear_id(); + const int local_id = item.get_local_linear_id(); + const index_type global_id = item.get_global_linear_id(); - // Initialize local memory - value_type local_value; - reducer.init(&local_value); - if (global_id < size) { - if constexpr (std::is_void::value) - functor(global_id + begin, local_value, false); - else - functor(WorkTag(), global_id + begin, local_value, false); + // Initialize local memory + value_type local_value; + reducer.init(&local_value); + if (global_id < size) { + if constexpr (std::is_void::value) + functor(global_id + begin, local_value, false); + else + functor(WorkTag(), global_id + begin, local_value, false); + } + + workgroup_scan<>(item, reducer, local_mem, local_value, wgroup_size); + + // Write results to global memory + if (global_id < size) global_mem[global_id] = local_value; + + if (local_id == wgroup_size - 1) { + group_results[item.get_group_linear_id()] = + local_mem[item.get_sub_group().get_group_range()[0] - 1]; + + sycl::atomic_ref + scratch_flags_ref(*scratch_flags); + num_teams_done[0] = ++scratch_flags_ref; + } + item.barrier(sycl::access::fence_space::global_space); + if (num_teams_done[0] == n_wgroups) { + if (local_id == 0) *scratch_flags = 0; + value_type total; + reducer.init(&total); + + for (unsigned int offset = 0; offset < n_wgroups; + offset += wgroup_size) { + index_type id = local_id + offset; + if (id < static_cast(n_wgroups)) + local_value = group_results[id]; + else + reducer.init(&local_value); + workgroup_scan<>( + item, reducer, local_mem, local_value, + std::min(n_wgroups - offset, wgroup_size)); + if (id < static_cast(n_wgroups)) { + reducer.join(&local_value, &total); + group_results[id] = local_value; } - - workgroup_scan<>(item, reducer, local_mem, local_value, - wgroup_size); - - // Write results to global memory - if (global_id < size) global_mem[global_id] = local_value; - - if (local_id == wgroup_size - 1) { - group_results[item.get_group_linear_id()] = - local_mem[item.get_sub_group().get_group_range()[0] - 1]; - - sycl::atomic_ref - scratch_flags_ref(*scratch_flags); - num_teams_done[0] = ++scratch_flags_ref; - } - item.barrier(sycl::access::fence_space::global_space); - if (num_teams_done[0] == n_wgroups) { - if (local_id == 0) *scratch_flags = 0; - value_type total; - reducer.init(&total); - - for (unsigned int offset = 0; offset < n_wgroups; - offset += wgroup_size) { - index_type id = local_id + offset; - if (id < static_cast(n_wgroups)) - local_value = group_results[id]; - else - reducer.init(&local_value); - workgroup_scan<>( - item, reducer, local_mem, local_value, - std::min(n_wgroups - offset, wgroup_size)); - if (id < static_cast(n_wgroups)) { - reducer.join(&local_value, &total); - group_results[id] = local_value; - } - reducer.join( - &total, - &local_mem[item.get_sub_group().get_group_range()[0] - 1]); - if (offset + wgroup_size < n_wgroups) - item.barrier(sycl::access::fence_space::global_space); - } - } - }; - return lambda; - }; + reducer.join( + &total, + &local_mem[item.get_sub_group().get_group_range()[0] - 1]); + if (offset + wgroup_size < n_wgroups) + item.barrier(sycl::access::fence_space::global_space); + } + } + }; + return lambda; + }; size_t wgroup_size; size_t n_wgroups; - sycl::device_ptr global_mem; - sycl::device_ptr group_results; + sycl_device_ptr global_mem; + sycl_device_ptr group_results; desul::ensure_sycl_lock_arrays_on_device(q); @@ -254,9 +289,9 @@ class ParallelScanSYCLBase { // FIXME_SYCL consider only storing one value per block and recreate // initial results in the end before doing the final pass global_mem = - static_cast>(instance.scratch_space( + static_cast>(instance.scratch_space( n_wgroups * (wgroup_size + 1) * sizeof(value_type))); - m_scratch_host = static_cast>( + m_scratch_host = static_cast>( instance.scratch_host(sizeof(value_type))); group_results = global_mem + n_wgroups * wgroup_size; @@ -334,6 +369,11 @@ class ParallelScanSYCLBase { auto& instance = *m_policy.space().impl_internal_space_instance(); + // Only let one instance at a time resize the instance's scratch memory + // allocations. + std::scoped_lock scratch_buffers_lock( + instance.m_mutexScratchSpace); + Kokkos::Experimental::Impl::SYCLInternal::IndirectKernelMem& indirectKernelMem = instance.get_indirect_kernel_mem(); @@ -352,10 +392,7 @@ class ParallelScanSYCLBase { : m_functor_reducer(arg_functor, typename Analysis::Reducer{arg_functor}), m_policy(arg_policy), m_result_ptr(arg_result_ptr), - m_result_ptr_device_accessible(arg_result_ptr_device_accessible), - m_scratch_buffers_lock(m_policy.space() - .impl_internal_space_instance() - ->m_mutexScratchSpace) {} + m_result_ptr_device_accessible(arg_result_ptr_device_accessible) {} }; } // namespace Kokkos::Impl diff --git a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Space.cpp b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Space.cpp index 9cc8008cdf..19fad29150 100644 --- a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Space.cpp +++ b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Space.cpp @@ -56,6 +56,23 @@ void DeepCopyAsyncSYCL(void* dst, const void* src, size_t n) { /*--------------------------------------------------------------------------*/ /*--------------------------------------------------------------------------*/ +namespace { + +std::string_view get_memory_space_name(sycl::usm::alloc allocation_kind) { + switch (allocation_kind) { + case sycl::usm::alloc::host: + return Kokkos::Experimental::SYCLHostUSMSpace::name(); + case sycl::usm::alloc::device: + return Kokkos::Experimental::SYCLDeviceUSMSpace::name(); + case sycl::usm::alloc::shared: + return Kokkos::Experimental::SYCLSharedUSMSpace::name(); + default: + Kokkos::abort("bug: unknown sycl allocation type"); + return "unreachable"; + } +} + +} // namespace namespace Kokkos { namespace Experimental { @@ -75,17 +92,17 @@ SYCLHostUSMSpace::SYCLHostUSMSpace() SYCLHostUSMSpace::SYCLHostUSMSpace(sycl::queue queue) : m_queue(std::move(queue)) {} -void* allocate_sycl( - const char* arg_label, const size_t arg_alloc_size, - const size_t arg_logical_size, const Kokkos::Tools::SpaceHandle arg_handle, - const RawMemoryAllocationFailure::AllocationMechanism failure_tag, - const sycl::usm::alloc allocation_kind, const sycl::queue& queue) { +void* allocate_sycl(const char* arg_label, const size_t arg_alloc_size, + const size_t arg_logical_size, + const Kokkos::Tools::SpaceHandle arg_handle, + const sycl::usm::alloc allocation_kind, + const sycl::queue& queue) { void* const hostPtr = sycl::malloc(arg_alloc_size, queue, allocation_kind); - if (hostPtr == nullptr) - throw RawMemoryAllocationFailure( - arg_alloc_size, 1, RawMemoryAllocationFailure::FailureMode::Unknown, - failure_tag); + if (hostPtr == nullptr) { + Kokkos::Impl::throw_bad_alloc(get_memory_space_name(allocation_kind), + arg_alloc_size, arg_label); + } if (Kokkos::Profiling::profileLibraryLoaded()) { const size_t reported_size = @@ -106,12 +123,10 @@ void* SYCLDeviceUSMSpace::allocate(const Kokkos::Experimental::SYCL& exec_space, const char* arg_label, const size_t arg_alloc_size, const size_t arg_logical_size) const { - return allocate_sycl( - arg_label, arg_alloc_size, arg_logical_size, - Kokkos::Tools::make_space_handle(name()), - RawMemoryAllocationFailure::AllocationMechanism::SYCLMallocDevice, - sycl::usm::alloc::device, - *exec_space.impl_internal_space_instance()->m_queue); + return allocate_sycl(arg_label, arg_alloc_size, arg_logical_size, + Kokkos::Tools::make_space_handle(name()), + sycl::usm::alloc::device, + *exec_space.impl_internal_space_instance()->m_queue); } void* SYCLDeviceUSMSpace::allocate(const size_t arg_alloc_size) const { @@ -121,11 +136,9 @@ void* SYCLDeviceUSMSpace::allocate(const size_t arg_alloc_size) const { void* SYCLDeviceUSMSpace::allocate(const char* arg_label, const size_t arg_alloc_size, const size_t arg_logical_size) const { - return allocate_sycl( - arg_label, arg_alloc_size, arg_logical_size, - Kokkos::Tools::make_space_handle(name()), - RawMemoryAllocationFailure::AllocationMechanism::SYCLMallocDevice, - sycl::usm::alloc::device, m_queue); + return allocate_sycl(arg_label, arg_alloc_size, arg_logical_size, + Kokkos::Tools::make_space_handle(name()), + sycl::usm::alloc::device, m_queue); } void* SYCLSharedUSMSpace::allocate(const SYCL& exec_space, @@ -136,12 +149,10 @@ void* SYCLSharedUSMSpace::allocate(const SYCL& exec_space, const char* arg_label, const size_t arg_alloc_size, const size_t arg_logical_size) const { - return allocate_sycl( - arg_label, arg_alloc_size, arg_logical_size, - Kokkos::Tools::make_space_handle(name()), - RawMemoryAllocationFailure::AllocationMechanism::SYCLMallocShared, - sycl::usm::alloc::shared, - *exec_space.impl_internal_space_instance()->m_queue); + return allocate_sycl(arg_label, arg_alloc_size, arg_logical_size, + Kokkos::Tools::make_space_handle(name()), + sycl::usm::alloc::shared, + *exec_space.impl_internal_space_instance()->m_queue); } void* SYCLSharedUSMSpace::allocate(const size_t arg_alloc_size) const { @@ -150,11 +161,9 @@ void* SYCLSharedUSMSpace::allocate(const size_t arg_alloc_size) const { void* SYCLSharedUSMSpace::allocate(const char* arg_label, const size_t arg_alloc_size, const size_t arg_logical_size) const { - return allocate_sycl( - arg_label, arg_alloc_size, arg_logical_size, - Kokkos::Tools::make_space_handle(name()), - RawMemoryAllocationFailure::AllocationMechanism::SYCLMallocShared, - sycl::usm::alloc::shared, m_queue); + return allocate_sycl(arg_label, arg_alloc_size, arg_logical_size, + Kokkos::Tools::make_space_handle(name()), + sycl::usm::alloc::shared, m_queue); } void* SYCLHostUSMSpace::allocate(const SYCL& exec_space, @@ -164,12 +173,10 @@ void* SYCLHostUSMSpace::allocate(const SYCL& exec_space, void* SYCLHostUSMSpace::allocate(const SYCL& exec_space, const char* arg_label, const size_t arg_alloc_size, const size_t arg_logical_size) const { - return allocate_sycl( - arg_label, arg_alloc_size, arg_logical_size, - Kokkos::Tools::make_space_handle(name()), - RawMemoryAllocationFailure::AllocationMechanism::SYCLMallocHost, - sycl::usm::alloc::host, - *exec_space.impl_internal_space_instance()->m_queue); + return allocate_sycl(arg_label, arg_alloc_size, arg_logical_size, + Kokkos::Tools::make_space_handle(name()), + sycl::usm::alloc::host, + *exec_space.impl_internal_space_instance()->m_queue); } void* SYCLHostUSMSpace::allocate(const size_t arg_alloc_size) const { @@ -178,11 +185,9 @@ void* SYCLHostUSMSpace::allocate(const size_t arg_alloc_size) const { void* SYCLHostUSMSpace::allocate(const char* arg_label, const size_t arg_alloc_size, const size_t arg_logical_size) const { - return allocate_sycl( - arg_label, arg_alloc_size, arg_logical_size, - Kokkos::Tools::make_space_handle(name()), - RawMemoryAllocationFailure::AllocationMechanism::SYCLMallocHost, - sycl::usm::alloc::host, m_queue); + return allocate_sycl(arg_label, arg_alloc_size, arg_logical_size, + Kokkos::Tools::make_space_handle(name()), + sycl::usm::alloc::host, m_queue); } void sycl_deallocate(const char* arg_label, void* const arg_alloc_ptr, diff --git a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Team.hpp b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Team.hpp index dbba382758..1e42faa5a8 100644 --- a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Team.hpp +++ b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_Team.hpp @@ -22,6 +22,7 @@ #ifdef KOKKOS_ENABLE_SYCL #include +#include //---------------------------------------------------------------------------- //---------------------------------------------------------------------------- @@ -133,72 +134,71 @@ class SYCLTeamMember { const unsigned int team_rank_ = team_rank(); // First combine the values in the same subgroup +#if defined(KOKKOS_ARCH_INTEL_GPU) || defined(KOKKOS_IMPL_ARCH_NVIDIA_GPU) + auto shuffle_combine = [&](int shift) { + if (vector_range * shift < sub_group_range) { + const value_type tmp = Kokkos::Impl::SYCLReduction::shift_group_left( + sg, value, vector_range * shift); + if (team_rank_ + shift < team_size_) reducer.join(value, tmp); + } + }; + shuffle_combine(1); + shuffle_combine(2); + shuffle_combine(4); + shuffle_combine(8); + shuffle_combine(16); + KOKKOS_ASSERT(sub_group_range <= 32); +#else for (unsigned int shift = 1; vector_range * shift < sub_group_range; shift <<= 1) { - const value_type tmp = sg.shuffle_down(value, vector_range * shift); + auto tmp = Kokkos::Impl::SYCLReduction::shift_group_left( + sg, value, vector_range * shift); if (team_rank_ + shift < team_size_) reducer.join(value, tmp); } - value = sg.shuffle(value, 0); +#endif + value = Kokkos::Impl::SYCLReduction::select_from_group(sg, value, 0); - const auto n_subgroups = sg.get_group_range()[0]; + const int n_subgroups = sg.get_group_range()[0]; if (n_subgroups == 1) { reducer.reference() = value; return; } - // We need to chunk up the whole reduction because we might not have - // allocated enough memory. - const unsigned int maximum_work_range = - std::min(m_team_reduce_size / sizeof(value_type), n_subgroups); + // It was found experimentally that 16 is a good value for Intel PVC. + // Since there is a maximum number of 1024 threads with subgroup size 16, + // we have a maximum of 64 subgroups per workgroup which means 64/16=4 + // rounds for loading values into the reduction_array, and 16 redundant + // reduction steps executed by every thread. + constexpr int step_width = 16; + auto tmp_alloc = sycl::ext::oneapi::group_local_memory_for_overwrite< + value_type[step_width]>(m_item.get_group()); + auto& reduction_array = *tmp_alloc; const auto id_in_sg = sg.get_local_id()[0]; - auto reduction_array = - static_cast>(m_team_reduce); - // Load values into the first maximum_work_range values of the reduction + // Load values into the first step_width values of the reduction // array in chunks. This means that only sub groups with an id in the // corresponding chunk load values. - const auto group_id = sg.get_group_id()[0]; - if (id_in_sg == 0 && group_id < maximum_work_range) + const int group_id = sg.get_group_id()[0]; + if (id_in_sg == 0 && group_id < step_width) reduction_array[group_id] = value; sycl::group_barrier(m_item.get_group()); - for (unsigned int start = maximum_work_range; start < n_subgroups; - start += maximum_work_range) { + for (int start = step_width; start < n_subgroups; start += step_width) { if (id_in_sg == 0 && group_id >= start && - group_id < - std::min(start + maximum_work_range, n_subgroups)) + group_id < std::min(start + step_width, n_subgroups)) reducer.join(reduction_array[group_id - start], value); sycl::group_barrier(m_item.get_group()); } - // Let the first subgroup do the final reduction - if (group_id == 0) { - const auto local_range = sg.get_local_range()[0]; - auto result = - reduction_array[id_in_sg < maximum_work_range ? id_in_sg : 0]; - // In case the maximum_work_range is larger than the range of the first - // subgroup, we first combine the items with a higher index. - for (unsigned int offset = local_range; offset < maximum_work_range; - offset += local_range) - if (id_in_sg + offset < maximum_work_range) - reducer.join(result, reduction_array[id_in_sg + offset]); - sycl::group_barrier(sg); + // Do the final reduction for all threads redundantly + value = reduction_array[0]; + for (int i = 1; i < std::min(step_width, n_subgroups); ++i) + reducer.join(value, reduction_array[i]); - // Now do the actual subgroup reduction. - const auto min_range = - std::min(maximum_work_range, local_range); - for (unsigned int stride = 1; stride < min_range; stride <<= 1) { - const auto tmp = sg.shuffle_down(result, stride); - if (id_in_sg + stride < min_range) reducer.join(result, tmp); - } - if (id_in_sg == 0) reduction_array[0] = result; - } + reducer.reference() = value; + // Make sure that every thread is done using the reduction array. sycl::group_barrier(m_item.get_group()); - - reducer.reference() = reduction_array[0]; - // Make sure that the reduction array hasn't been modified in the meantime. - m_item.barrier(sycl::access::fence_space::local_space); } //-------------------------------------------------------------------------- @@ -223,7 +223,8 @@ class SYCLTeamMember { // First combine the values in the same subgroup for (unsigned int stride = 1; vector_range * stride < sub_group_range; stride <<= 1) { - auto tmp = sg.shuffle_up(value, vector_range * stride); + auto tmp = Kokkos::Impl::SYCLReduction::shift_group_right( + sg, value, vector_range * stride); if (id_in_sg >= vector_range * stride) value += tmp; } @@ -249,7 +250,8 @@ class SYCLTeamMember { sub_group_range, n_active_subgroups - round * sub_group_range); auto local_value = base_data[idx]; for (unsigned int stride = 1; stride < upper_bound; stride <<= 1) { - auto tmp = sg.shuffle_up(local_value, stride); + auto tmp = Kokkos::Impl::SYCLReduction::shift_group_right( + sg, local_value, stride); if (id_in_sg >= stride) { if (idx < n_active_subgroups) local_value += tmp; @@ -267,7 +269,8 @@ class SYCLTeamMember { } auto total = base_data[n_active_subgroups - 1]; - const auto update = sg.shuffle_up(value, vector_range); + const auto update = + Kokkos::Impl::SYCLReduction::shift_group_right(sg, value, vector_range); Type intermediate = (group_id > 0 ? base_data[group_id - 1] : 0) + (id_in_sg >= vector_range ? update : 0); @@ -320,7 +323,7 @@ class SYCLTeamMember { typename ReducerType::value_type tmp2 = tmp; for (int i = grange1; (i >>= 1);) { - tmp2 = sg.shuffle_down(tmp, i); + tmp2 = Kokkos::Impl::SYCLReduction::shift_group_left(sg, tmp, i); if (static_cast(tidx1) < i) { reducer.join(tmp, tmp2); } @@ -331,8 +334,9 @@ class SYCLTeamMember { // because floating point summation is not associative // and thus different threads could have different results. - tmp2 = sg.shuffle(tmp, (sg.get_local_id() / grange1) * grange1); - value = tmp2; + tmp2 = Kokkos::Impl::SYCLReduction::select_from_group( + sg, tmp, (sg.get_local_id() / grange1) * grange1); + value = tmp2; reducer.reference() = tmp2; } @@ -342,7 +346,7 @@ class SYCLTeamMember { KOKKOS_INLINE_FUNCTION SYCLTeamMember(sycl::local_ptr shared, const std::size_t shared_begin, const std::size_t shared_size, - sycl::device_ptr scratch_level_1_ptr, + sycl_device_ptr scratch_level_1_ptr, const std::size_t scratch_level_1_size, const sycl::nd_item<2> item, const int arg_league_rank, const int arg_league_size) @@ -839,7 +843,8 @@ parallel_scan(const Impl::ThreadVectorRangeBoundariesStruct< // [t] += [t-4] if t >= 4 // ... for (int j = 1; j < static_cast(grange1); j <<= 1) { - value_type tmp = sg.shuffle_up(val, j); + value_type tmp = + Kokkos::Impl::SYCLReduction::shift_group_right(sg, val, j); if (j <= static_cast(tidx1)) { reducer.join(val, tmp); } @@ -850,7 +855,8 @@ parallel_scan(const Impl::ThreadVectorRangeBoundariesStruct< // Update i's contribution into the val and add it to accum for next round if (i < loop_boundaries.end) closure(i, val, true); - accum = sg.shuffle(val, mask + vector_offset); + accum = Kokkos::Impl::SYCLReduction::select_from_group( + sg, val, mask + vector_offset); } reducer.reference() = accum; } @@ -927,7 +933,8 @@ KOKKOS_INLINE_FUNCTION void single( const auto grange1 = item.get_local_range(1); const auto sg = item.get_sub_group(); if (item.get_local_id(1) == 0) lambda(val); - val = sg.shuffle(val, (sg.get_local_id() / grange1) * grange1); + val = Kokkos::Impl::SYCLReduction::select_from_group( + sg, val, (sg.get_local_id() / grange1) * grange1); } template diff --git a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_WorkgroupReduction.hpp b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_WorkgroupReduction.hpp index c308384af0..abf0bd8f53 100644 --- a/lib/kokkos/core/src/SYCL/Kokkos_SYCL_WorkgroupReduction.hpp +++ b/lib/kokkos/core/src/SYCL/Kokkos_SYCL_WorkgroupReduction.hpp @@ -21,8 +21,53 @@ namespace Kokkos::Impl::SYCLReduction { -// FIXME_SYCL It appears that using shuffles is slower than going through local -// memory. +template +struct TrivialWrapper { + std::byte array[N]; +}; + +// shuffle down +template +T shift_group_left(sycl::sub_group sg, T x, + sycl::sub_group::linear_id_type delta) { + if constexpr (std::is_trivially_copyable_v) + return sycl::shift_group_left(sg, x, delta); + else { + auto tmp = sycl::shift_group_left( + sg, reinterpret_cast&>(x), delta); + return reinterpret_cast(tmp); + } +} + +// shuffle up +template +T shift_group_right(sycl::sub_group sg, T x, + sycl::sub_group::linear_id_type delta) { + if constexpr (std::is_trivially_copyable_v) + return sycl::shift_group_right(sg, x, delta); + else { + auto tmp = sycl::shift_group_right( + sg, reinterpret_cast&>(x), delta); + return reinterpret_cast(tmp); + } +} + +// shuffle +template +T select_from_group(sycl::sub_group sg, T x, + sycl::sub_group::id_type remote_local_id) { + if constexpr (std::is_trivially_copyable_v) + return sycl::select_from_group(sg, x, remote_local_id); + else { + auto tmp = sycl::select_from_group( + sg, reinterpret_cast&>(x), remote_local_id); + return reinterpret_cast(tmp); + } +} + +// FIXME_SYCL For some types, shuffle reductions are competitive with local +// memory reductions but they are significantly slower for the value type used +// in combined reductions with multiple double arguments. template inline constexpr bool use_shuffle_based_algorithm = false; // std::is_reference_v; @@ -30,7 +75,7 @@ inline constexpr bool use_shuffle_based_algorithm = false; template std::enable_if_t> workgroup_reduction( sycl::nd_item& item, sycl::local_accessor local_mem, - sycl::device_ptr results_ptr, + sycl_device_ptr results_ptr, sycl::global_ptr device_accessible_result_ptr, const unsigned int value_count_, const ReducerType& final_reducer, bool final, unsigned int max_size) { @@ -102,24 +147,40 @@ std::enable_if_t> workgroup_reduction( template std::enable_if_t> workgroup_reduction( sycl::nd_item& item, sycl::local_accessor local_mem, - ValueType local_value, sycl::device_ptr results_ptr, + ValueType local_value, sycl_device_ptr results_ptr, sycl::global_ptr device_accessible_result_ptr, const ReducerType& final_reducer, bool final, unsigned int max_size) { const auto local_id = item.get_local_linear_id(); // Perform the actual workgroup reduction in each subgroup // separately. - auto sg = item.get_sub_group(); - const int id_in_sg = sg.get_local_id()[0]; - const auto local_range = - std::min(sg.get_local_range()[0], max_size); + auto sg = item.get_sub_group(); + const int id_in_sg = sg.get_local_id()[0]; + const int local_range = std::min(sg.get_local_range()[0], max_size); const auto upper_stride_bound = - std::min(local_range - id_in_sg, max_size - local_id); + std::min(local_range - id_in_sg, max_size - local_id); +#if defined(KOKKOS_ARCH_INTEL_GPU) || defined(KOKKOS_IMPL_ARCH_NVIDIA_GPU) + auto shuffle_combine = [&](int stride) { + if (stride < local_range) { + auto tmp = Kokkos::Impl::SYCLReduction::shift_group_left(sg, local_value, + stride); + if (stride < upper_stride_bound) final_reducer.join(&local_value, &tmp); + } + }; + shuffle_combine(1); + shuffle_combine(2); + shuffle_combine(4); + shuffle_combine(8); + shuffle_combine(16); + KOKKOS_ASSERT(local_range <= 32); +#else for (unsigned int stride = 1; stride < local_range; stride <<= 1) { - auto tmp = sg.shuffle_down(local_value, stride); + auto tmp = + Kokkos::Impl::SYCLReduction::shift_group_left(sg, local_value, stride); if (stride < upper_stride_bound) final_reducer.join(&local_value, &tmp); } +#endif // Copy the subgroup results into the first positions of the // reduction array. @@ -140,7 +201,7 @@ std::enable_if_t> workgroup_reduction( // the first subgroup, we first combine the items with a higher // index. if (n_active_subgroups > local_range) { - for (unsigned int offset = local_range; offset < n_active_subgroups; + for (int offset = local_range; offset < n_active_subgroups; offset += local_range) if (id_in_sg + offset < n_active_subgroups) { final_reducer.join(&sg_value, &local_mem[(id_in_sg + offset)]); @@ -149,11 +210,29 @@ std::enable_if_t> workgroup_reduction( } // Then, we proceed as before. +#if defined(KOKKOS_ARCH_INTEL_GPU) || defined(KOKKOS_IMPL_ARCH_NVIDIA_GPU) + auto shuffle_combine_sg = [&](int stride) { + if (stride < local_range) { + auto tmp = + Kokkos::Impl::SYCLReduction::shift_group_left(sg, sg_value, stride); + if (id_in_sg + stride < n_active_subgroups) + final_reducer.join(&sg_value, &tmp); + } + }; + shuffle_combine_sg(1); + shuffle_combine_sg(2); + shuffle_combine_sg(4); + shuffle_combine_sg(8); + shuffle_combine_sg(16); + KOKKOS_ASSERT(local_range <= 32); +#else for (unsigned int stride = 1; stride < local_range; stride <<= 1) { - auto tmp = sg.shuffle_down(sg_value, stride); + auto tmp = + Kokkos::Impl::SYCLReduction::shift_group_left(sg, sg_value, stride); if (id_in_sg + stride < n_active_subgroups) final_reducer.join(&sg_value, &tmp); } +#endif // Finally, we copy the workgroup results back to global memory // to be used in the next iteration. If this is the last diff --git a/lib/kokkos/core/src/Serial/Kokkos_Serial.cpp b/lib/kokkos/core/src/Serial/Kokkos_Serial.cpp index 39b201976b..44d797f1cc 100644 --- a/lib/kokkos/core/src/Serial/Kokkos_Serial.cpp +++ b/lib/kokkos/core/src/Serial/Kokkos_Serial.cpp @@ -35,6 +35,9 @@ namespace Kokkos { namespace Impl { +std::vector SerialInternal::all_instances; +std::mutex SerialInternal::all_instances_mutex; + bool SerialInternal::is_initialized() { return m_is_initialized; } void SerialInternal::initialize() { @@ -43,6 +46,12 @@ void SerialInternal::initialize() { Impl::SharedAllocationRecord::tracking_enable(); m_is_initialized = true; + + // guard pushing to all_instances + { + std::scoped_lock lock(all_instances_mutex); + all_instances.push_back(this); + } } void SerialInternal::finalize() { @@ -59,6 +68,17 @@ void SerialInternal::finalize() { } m_is_initialized = false; + + // guard erasing from all_instances + { + std::scoped_lock lock(all_instances_mutex); + auto it = std::find(all_instances.begin(), all_instances.end(), this); + if (it == all_instances.end()) + Kokkos::abort( + "Execution space instance to be removed couldn't be found!"); + std::swap(*it, all_instances.back()); + all_instances.pop_back(); + } } SerialInternal& SerialInternal::singleton() { @@ -97,9 +117,12 @@ void SerialInternal::resize_thread_team_data(size_t pool_reduce_bytes, m_thread_team_data.disband_team(); m_thread_team_data.disband_pool(); - space.deallocate("Kokkos::Serial::scratch_mem", - m_thread_team_data.scratch_buffer(), - m_thread_team_data.scratch_bytes()); + // impl_deallocate doesn't fence which we try to avoid here since that + // interferes with the using the m_instance_mutex for ensuring proper + // kernel enqueuing + space.impl_deallocate("Kokkos::Serial::scratch_mem", + m_thread_team_data.scratch_buffer(), + m_thread_team_data.scratch_bytes()); } if (pool_reduce_bytes < old_pool_reduce) { @@ -119,13 +142,7 @@ void SerialInternal::resize_thread_team_data(size_t pool_reduce_bytes, HostThreadTeamData::scratch_size(pool_reduce_bytes, team_reduce_bytes, team_shared_bytes, thread_local_bytes); - void* ptr = nullptr; - try { - ptr = space.allocate("Kokkos::Serial::scratch_mem", alloc_bytes); - } catch (Kokkos::Experimental::RawMemoryAllocationFailure const& failure) { - // For now, just rethrow the error message the existing way - Kokkos::Impl::throw_runtime_exception(failure.get_error_message()); - } + void* ptr = space.allocate("Kokkos::Serial::scratch_mem", alloc_bytes); m_thread_team_data.scratch_assign(static_cast(ptr), alloc_bytes, pool_reduce_bytes, team_reduce_bytes, @@ -147,7 +164,9 @@ Serial::Serial(NewInstance) : m_space_instance(new Impl::SerialInternal, [](Impl::SerialInternal* ptr) { ptr->finalize(); delete ptr; - }) {} + }) { + m_space_instance->initialize(); +} void Serial::print_configuration(std::ostream& os, bool /*verbose*/) const { os << "Host Serial Execution Space:\n"; diff --git a/lib/kokkos/core/src/Serial/Kokkos_Serial.hpp b/lib/kokkos/core/src/Serial/Kokkos_Serial.hpp index 43eb4992ed..81d43b31b3 100644 --- a/lib/kokkos/core/src/Serial/Kokkos_Serial.hpp +++ b/lib/kokkos/core/src/Serial/Kokkos_Serial.hpp @@ -60,7 +60,10 @@ class SerialInternal { static SerialInternal& singleton(); - std::mutex m_thread_team_data_mutex; + std::mutex m_instance_mutex; + + static std::vector all_instances; + static std::mutex all_instances_mutex; // Resize thread team data scratch memory void resize_thread_team_data(size_t pool_reduce_bytes, @@ -113,7 +116,15 @@ class Serial { Serial(); - Serial(NewInstance); + explicit Serial(NewInstance); + +#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4 + template + KOKKOS_DEPRECATED_WITH_COMMENT( + "Serial execution space should be constructed explicitly.") + Serial(NewInstance) + : Serial(NewInstance{}) {} +#endif /// \brief True if and only if this method is being called in a /// thread-parallel function. @@ -137,7 +148,14 @@ class Serial { name, Kokkos::Tools::Experimental::SpecialSynchronizationCases:: GlobalDeviceSynchronization, - []() {}); // TODO: correct device ID + []() { + std::lock_guard lock_all_instances( + Impl::SerialInternal::all_instances_mutex); + for (auto* instance_ptr : Impl::SerialInternal::all_instances) { + std::lock_guard lock_instance( + instance_ptr->m_instance_mutex); + } + }); // TODO: correct device ID Kokkos::memory_fence(); } @@ -145,7 +163,10 @@ class Serial { "Kokkos::Serial::fence: Unnamed Instance Fence") const { Kokkos::Tools::Experimental::Impl::profile_fence_event( name, Kokkos::Tools::Experimental::Impl::DirectFenceIDHandle{1}, - []() {}); // TODO: correct device ID + [this]() { + auto* internal_instance = this->impl_internal_space_instance(); + std::lock_guard lock(internal_instance->m_instance_mutex); + }); // TODO: correct device ID Kokkos::memory_fence(); } diff --git a/lib/kokkos/core/src/Serial/Kokkos_Serial_Parallel_MDRange.hpp b/lib/kokkos/core/src/Serial/Kokkos_Serial_Parallel_MDRange.hpp index 67978aa3e9..34e115eca9 100644 --- a/lib/kokkos/core/src/Serial/Kokkos_Serial_Parallel_MDRange.hpp +++ b/lib/kokkos/core/src/Serial/Kokkos_Serial_Parallel_MDRange.hpp @@ -43,7 +43,14 @@ class ParallelFor, } public: - inline void execute() const { this->exec(); } + inline void execute() const { + // Make sure kernels are running sequentially even when using multiple + // threads + auto* internal_instance = + m_iter.m_rp.space().impl_internal_space_instance(); + std::lock_guard lock(internal_instance->m_instance_mutex); + this->exec(); + } template static int max_tile_size_product(const Policy&, const Functor&) { /** @@ -104,9 +111,11 @@ class ParallelReduce lock( - internal_instance->m_thread_team_data_mutex); + + // Make sure kernels are running sequentially even when using multiple + // threads, lock resize_thread_team_data + std::lock_guard instance_lock( + internal_instance->m_instance_mutex); internal_instance->resize_thread_team_data( pool_reduce_size, team_reduce_size, team_shared_size, thread_local_size); diff --git a/lib/kokkos/core/src/Serial/Kokkos_Serial_Parallel_Range.hpp b/lib/kokkos/core/src/Serial/Kokkos_Serial_Parallel_Range.hpp index 91b4c56711..80faec9041 100644 --- a/lib/kokkos/core/src/Serial/Kokkos_Serial_Parallel_Range.hpp +++ b/lib/kokkos/core/src/Serial/Kokkos_Serial_Parallel_Range.hpp @@ -49,6 +49,10 @@ class ParallelFor, Kokkos::Serial> { public: inline void execute() const { + // Make sure kernels are running sequentially even when using multiple + // threads + auto* internal_instance = m_policy.space().impl_internal_space_instance(); + std::lock_guard lock(internal_instance->m_instance_mutex); this->template exec(); } @@ -103,9 +107,11 @@ class ParallelReduce, const size_t thread_local_size = 0; // Never shrinks auto* internal_instance = m_policy.space().impl_internal_space_instance(); - // Need to lock resize_thread_team_data - std::lock_guard lock( - internal_instance->m_thread_team_data_mutex); + + // Make sure kernels are running sequentially even when using multiple + // threads, lock resize_thread_team_data + std::lock_guard instance_lock( + internal_instance->m_instance_mutex); internal_instance->resize_thread_team_data( pool_reduce_size, team_reduce_size, team_shared_size, thread_local_size); @@ -187,10 +193,12 @@ class ParallelScan, const size_t team_shared_size = 0; // Never shrinks const size_t thread_local_size = 0; // Never shrinks - // Need to lock resize_thread_team_data auto* internal_instance = m_policy.space().impl_internal_space_instance(); - std::lock_guard lock( - internal_instance->m_thread_team_data_mutex); + // Make sure kernels are running sequentially even when using multiple + // threads, lock resize_thread_team_data + std::lock_guard instance_lock( + internal_instance->m_instance_mutex); + internal_instance->resize_thread_team_data( pool_reduce_size, team_reduce_size, team_shared_size, thread_local_size); @@ -253,10 +261,12 @@ class ParallelScanWithTotal, const size_t team_shared_size = 0; // Never shrinks const size_t thread_local_size = 0; // Never shrinks - // Need to lock resize_thread_team_data auto* internal_instance = m_policy.space().impl_internal_space_instance(); - std::lock_guard lock( - internal_instance->m_thread_team_data_mutex); + // Make sure kernels are running sequentially even when using multiple + // threads, lock resize_thread_team_data + std::lock_guard instance_lock( + internal_instance->m_instance_mutex); + internal_instance->resize_thread_team_data( pool_reduce_size, team_reduce_size, team_shared_size, thread_local_size); diff --git a/lib/kokkos/core/src/Serial/Kokkos_Serial_Parallel_Team.hpp b/lib/kokkos/core/src/Serial/Kokkos_Serial_Parallel_Team.hpp index a25b51496e..a523cc86c9 100644 --- a/lib/kokkos/core/src/Serial/Kokkos_Serial_Parallel_Team.hpp +++ b/lib/kokkos/core/src/Serial/Kokkos_Serial_Parallel_Team.hpp @@ -247,9 +247,11 @@ class ParallelFor, const size_t thread_local_size = 0; // Never shrinks auto* internal_instance = m_policy.space().impl_internal_space_instance(); - // Need to lock resize_thread_team_data - std::lock_guard lock( - internal_instance->m_thread_team_data_mutex); + // Make sure kernels are running sequentially even when using multiple + // threads, lock resize_thread_team_data + std::lock_guard instance_lock( + internal_instance->m_instance_mutex); + internal_instance->resize_thread_team_data( pool_reduce_size, team_reduce_size, team_shared_size, thread_local_size); @@ -319,9 +321,11 @@ class ParallelReduce lock( - internal_instance->m_thread_team_data_mutex); + // Make sure kernels are running sequentially even when using multiple + // threads, lock resize_thread_team_data + std::lock_guard instance_lock( + internal_instance->m_instance_mutex); + internal_instance->resize_thread_team_data( pool_reduce_size, team_reduce_size, team_shared_size, thread_local_size); diff --git a/lib/kokkos/core/src/Threads/Kokkos_Threads_Team.hpp b/lib/kokkos/core/src/Threads/Kokkos_Threads_Team.hpp index fd0f221365..a3501a437d 100644 --- a/lib/kokkos/core/src/Threads/Kokkos_Threads_Team.hpp +++ b/lib/kokkos/core/src/Threads/Kokkos_Threads_Team.hpp @@ -188,8 +188,6 @@ class ThreadsExecTeamMember { using type = typename if_c::type; - if (m_instance == nullptr) return value; - if (team_rank() != team_size() - 1) * ((volatile type*)m_instance->scratch_memory()) = value; @@ -229,8 +227,6 @@ class ThreadsExecTeamMember { using type = typename if_c::type; - if (m_instance == nullptr) return; - type* const local_value = ((type*)m_instance->scratch_memory()); // Set this thread's contribution @@ -285,8 +281,6 @@ class ThreadsExecTeamMember { using type = typename if_c::type; - if (m_instance == nullptr) return type(0); - volatile type* const work_value = ((type*)m_instance->scratch_memory()); *work_value = value; @@ -358,6 +352,7 @@ class ThreadsExecTeamMember { m_chunk_size(team.chunk_size()), m_league_chunk_end(0), m_team_alloc(team.team_alloc()) { + KOKKOS_ASSERT(m_instance != nullptr); if (team.league_size()) { // Execution is using device-team interface: diff --git a/lib/kokkos/core/src/View/Kokkos_ViewAlloc.hpp b/lib/kokkos/core/src/View/Kokkos_ViewAlloc.hpp new file mode 100644 index 0000000000..95cb6f619c --- /dev/null +++ b/lib/kokkos/core/src/View/Kokkos_ViewAlloc.hpp @@ -0,0 +1,318 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 4.0 +// Copyright (2022) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Part of Kokkos, under the Apache License v2.0 with LLVM Exceptions. +// See https://kokkos.org/LICENSE for license information. +// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception +// +//@HEADER + +#ifndef KOKKOS_IMPL_PUBLIC_INCLUDE +#include +static_assert(false, + "Including non-public Kokkos header files is not allowed."); +#endif + +#ifndef KOKKOS_VIEW_ALLOC_HPP +#define KOKKOS_VIEW_ALLOC_HPP + +#include +#include +#include + +#include +#include +#include +#include +#include + +namespace Kokkos::Impl { + +template +bool is_zero_byte(const T& x) { + constexpr std::byte all_zeroes[sizeof(T)] = {}; + return std::memcmp(&x, all_zeroes, sizeof(T)) == 0; +} + +//---------------------------------------------------------------------------- + +/* + * The construction, assignment to default, and destruction + * are merged into a single functor. + * Primarily to work around an unresolved CUDA back-end bug + * that would lose the destruction cuda device function when + * called from the shared memory tracking destruction. + * Secondarily to have two fewer partial specializations. + */ +template ::value> +struct ViewValueFunctor; + +template +struct ViewValueFunctor { + using ExecSpace = typename DeviceType::execution_space; + + struct DestroyTag {}; + struct ConstructTag {}; + + ExecSpace space; + ValueType* ptr; + size_t n; + std::string name; + bool default_exec_space; + + template + KOKKOS_INLINE_FUNCTION + std::enable_if_t::value> + operator()(ConstructTag const&, const size_t i) const { + new (ptr + i) ValueType(); + } + + KOKKOS_INLINE_FUNCTION void operator()(DestroyTag const&, + const size_t i) const { + (ptr + i)->~ValueType(); + } + + ViewValueFunctor() = default; + ViewValueFunctor(const ViewValueFunctor&) = default; + ViewValueFunctor& operator=(const ViewValueFunctor&) = default; + + ViewValueFunctor(ExecSpace const& arg_space, ValueType* const arg_ptr, + size_t const arg_n, std::string arg_name) + : space(arg_space), + ptr(arg_ptr), + n(arg_n), + name(std::move(arg_name)), + default_exec_space(false) { + functor_instantiate_workaround(); + } + + ViewValueFunctor(ValueType* const arg_ptr, size_t const arg_n, + std::string arg_name) + : space(ExecSpace{}), + ptr(arg_ptr), + n(arg_n), + name(std::move(arg_name)), + default_exec_space(true) { + functor_instantiate_workaround(); + } + + template + std::enable_if_t::value && + std::is_trivially_copy_assignable::value> + construct_dispatch() { + ValueType value{}; +// On A64FX memset seems to do the wrong thing with regards to first touch +// leading to the significant performance issues +#ifndef KOKKOS_ARCH_A64FX + if (Impl::is_zero_byte(value)) { + uint64_t kpID = 0; + if (Kokkos::Profiling::profileLibraryLoaded()) { + // We are not really using parallel_for here but using beginParallelFor + // instead of begin_parallel_for (and adding "via memset") is the best + // we can do to indicate that this is not supposed to be tunable (and + // doesn't really execute a parallel_for). + Kokkos::Profiling::beginParallelFor( + "Kokkos::View::initialization [" + name + "] via memset", + Kokkos::Profiling::Experimental::device_id(space), &kpID); + } + (void)ZeroMemset( + space, Kokkos::View>(ptr, n)); + + if (Kokkos::Profiling::profileLibraryLoaded()) { + Kokkos::Profiling::endParallelFor(kpID); + } + if (default_exec_space) + space.fence("Kokkos::Impl::ViewValueFunctor: View init/destroy fence"); + } else { +#endif + parallel_for_implementation(); +#ifndef KOKKOS_ARCH_A64FX + } +#endif + } + + template + std::enable_if_t::value && + std::is_trivially_copy_assignable::value)> + construct_dispatch() { + parallel_for_implementation(); + } + + template + void parallel_for_implementation() { + using PolicyType = + Kokkos::RangePolicy, Tag>; + PolicyType policy(space, 0, n); + uint64_t kpID = 0; + if (Kokkos::Profiling::profileLibraryLoaded()) { + const std::string functor_name = + (std::is_same_v + ? "Kokkos::View::destruction [" + name + "]" + : "Kokkos::View::initialization [" + name + "]"); + Kokkos::Profiling::beginParallelFor( + functor_name, Kokkos::Profiling::Experimental::device_id(space), + &kpID); + } + +#ifdef KOKKOS_ENABLE_CUDA + if (std::is_same::value) { + Kokkos::Impl::cuda_prefetch_pointer(space, ptr, sizeof(ValueType) * n, + true); + } +#endif + const Kokkos::Impl::ParallelFor closure( + *this, policy); + closure.execute(); + if (default_exec_space || std::is_same_v) + space.fence("Kokkos::Impl::ViewValueFunctor: View init/destroy fence"); + if (Kokkos::Profiling::profileLibraryLoaded()) { + Kokkos::Profiling::endParallelFor(kpID); + } + } + + void construct_shared_allocation() { construct_dispatch(); } + + void destroy_shared_allocation() { +#ifdef KOKKOS_ENABLE_IMPL_VIEW_OF_VIEWS_DESTRUCTOR_PRECONDITION_VIOLATION_WORKAROUND + if constexpr (std::is_same_v) + for (size_t i = 0; i < n; ++i) (ptr + i)->~ValueType(); + else +#endif + { + parallel_for_implementation(); + } + } + + // This function is to ensure that the functor with DestroyTag is instantiated + // This is a workaround to avoid "cudaErrorInvalidDeviceFunction" error later + // when the function is queried with cudaFuncGetAttributes + void functor_instantiate_workaround() { +#if defined(KOKKOS_ENABLE_CUDA) || defined(KOKKOS_ENABLE_HIP) || \ + defined(KOKKOS_ENABLE_SYCL) || defined(KOKKOS_ENABLE_OPENMPTARGET) + if (false) { + parallel_for_implementation(); + } +#endif + } +}; + +template +struct ViewValueFunctor { + using ExecSpace = typename DeviceType::execution_space; + using PolicyType = Kokkos::RangePolicy>; + + ExecSpace space; + ValueType* ptr; + size_t n; + std::string name; + bool default_exec_space; + + KOKKOS_INLINE_FUNCTION + void operator()(const size_t i) const { ptr[i] = ValueType(); } + + ViewValueFunctor() = default; + ViewValueFunctor(const ViewValueFunctor&) = default; + ViewValueFunctor& operator=(const ViewValueFunctor&) = default; + + ViewValueFunctor(ExecSpace const& arg_space, ValueType* const arg_ptr, + size_t const arg_n, std::string arg_name) + : space(arg_space), + ptr(arg_ptr), + n(arg_n), + name(std::move(arg_name)), + default_exec_space(false) {} + + ViewValueFunctor(ValueType* const arg_ptr, size_t const arg_n, + std::string arg_name) + : space(ExecSpace{}), + ptr(arg_ptr), + n(arg_n), + name(std::move(arg_name)), + default_exec_space(true) {} + + template + std::enable_if_t::value && + std::is_trivially_copy_assignable::value> + construct_shared_allocation() { + // Shortcut for zero initialization +// On A64FX memset seems to do the wrong thing with regards to first touch +// leading to the significant performance issues +#ifndef KOKKOS_ARCH_A64FX + ValueType value{}; + if (Impl::is_zero_byte(value)) { + uint64_t kpID = 0; + if (Kokkos::Profiling::profileLibraryLoaded()) { + // We are not really using parallel_for here but using beginParallelFor + // instead of begin_parallel_for (and adding "via memset") is the best + // we can do to indicate that this is not supposed to be tunable (and + // doesn't really execute a parallel_for). + Kokkos::Profiling::beginParallelFor( + "Kokkos::View::initialization [" + name + "] via memset", + Kokkos::Profiling::Experimental::device_id(space), &kpID); + } + + (void)ZeroMemset( + space, Kokkos::View>(ptr, n)); + + if (Kokkos::Profiling::profileLibraryLoaded()) { + Kokkos::Profiling::endParallelFor(kpID); + } + if (default_exec_space) + space.fence("Kokkos::Impl::ViewValueFunctor: View init/destroy fence"); + } else { +#endif + parallel_for_implementation(); +#ifndef KOKKOS_ARCH_A64FX + } +#endif + } + + template + std::enable_if_t::value && + std::is_trivially_copy_assignable::value)> + construct_shared_allocation() { + parallel_for_implementation(); + } + + void parallel_for_implementation() { + PolicyType policy(space, 0, n); + uint64_t kpID = 0; + if (Kokkos::Profiling::profileLibraryLoaded()) { + Kokkos::Profiling::beginParallelFor( + "Kokkos::View::initialization [" + name + "]", + Kokkos::Profiling::Experimental::device_id(space), &kpID); + } +#ifdef KOKKOS_ENABLE_CUDA + if (std::is_same::value) { + Kokkos::Impl::cuda_prefetch_pointer(space, ptr, sizeof(ValueType) * n, + true); + } +#endif + const Kokkos::Impl::ParallelFor closure( + *this, policy); + closure.execute(); + if (default_exec_space) + space.fence( + "Kokkos::Impl::ViewValueFunctor: Fence after setting values in " + "view"); + if (Kokkos::Profiling::profileLibraryLoaded()) { + Kokkos::Profiling::endParallelFor(kpID); + } + } + + void destroy_shared_allocation() {} +}; +} // namespace Kokkos::Impl + +#endif // KOKKOS_VIEW_ALLOC_HPP diff --git a/lib/kokkos/core/src/View/MDSpan/Kokkos_MDSpan_Accessor.hpp b/lib/kokkos/core/src/View/MDSpan/Kokkos_MDSpan_Accessor.hpp new file mode 100644 index 0000000000..8814cc015e --- /dev/null +++ b/lib/kokkos/core/src/View/MDSpan/Kokkos_MDSpan_Accessor.hpp @@ -0,0 +1,220 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 4.0 +// Copyright (2022) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Part of Kokkos, under the Apache License v2.0 with LLVM Exceptions. +// See https://kokkos.org/LICENSE for license information. +// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception +// +//@HEADER + +#ifndef KOKKOS_IMPL_PUBLIC_INCLUDE +static_assert(false, + "Including non-public Kokkos header files is not allowed."); +#endif + +#ifndef KOKKOS_MDSPAN_ACCESSOR_HPP +#define KOKKOS_MDSPAN_ACCESSOR_HPP + +#include +#include +#include +#include + +namespace Kokkos { + +// For now use the accessors in Impl namespace, as an +// implementation detail for rebasing View on mdspan +namespace Impl { + +template +struct SpaceAwareAccessor { + // Part of Accessor Requirements + using element_type = typename NestedAccessor::element_type; + using reference = typename NestedAccessor::reference; + using data_handle_type = typename NestedAccessor::data_handle_type; + using offset_policy = + SpaceAwareAccessor; + + // Specific to SpaceAwareAccessor + using memory_space = MemorySpace; + using nested_accessor_type = NestedAccessor; + + static_assert(is_memory_space_v); + + KOKKOS_DEFAULTED_FUNCTION + constexpr SpaceAwareAccessor() = default; + + template < + class OtherMemorySpace, class OtherNestedAccessorType, + std::enable_if_t< + MemorySpaceAccess::assignable && + std::is_constructible_v, + int> = 0> + KOKKOS_FUNCTION constexpr SpaceAwareAccessor( + const SpaceAwareAccessor& + other) noexcept + : nested_acc(other.nested_acc) {} + + KOKKOS_FUNCTION + SpaceAwareAccessor(const NestedAccessor& acc) : nested_acc(acc) {} + + KOKKOS_FUNCTION + explicit operator NestedAccessor() const { return nested_acc; } + + KOKKOS_FUNCTION + constexpr reference access(data_handle_type p, size_t i) const noexcept { + Kokkos::Impl::runtime_check_memory_access_violation( + "Kokkos::SpaceAwareAccessor ERROR: attempt to access inaccessible " + "memory space"); + return nested_acc.access(p, i); + } + + KOKKOS_FUNCTION + constexpr typename offset_policy::data_handle_type offset(data_handle_type p, + size_t i) const + noexcept { + return nested_acc.offset(p, i); + } + + // Canonical way for accessing nested accessor see ISO C++ + // [linalg.scaled.scaledaccessor] + KOKKOS_FUNCTION + constexpr const NestedAccessor& nested_accessor() const noexcept { + return nested_acc; + } + + private: +// We either compile with our custom mdspan impl +// in which case we discover inside it whether no_unique_address +// works, or we use C++23 in which case it better be available +#ifdef _MDSPAN_NO_UNIQUE_ADDRESS + _MDSPAN_NO_UNIQUE_ADDRESS +#else + [[no_unique_address]] +#endif + NestedAccessor nested_acc; + template + friend struct SpaceAwareAccessor; +}; + +template +struct SpaceAwareAccessor { + // Part of Accessor Requirements + using element_type = typename NestedAccessor::element_type; + using reference = typename NestedAccessor::reference; + using data_handle_type = typename NestedAccessor::data_handle_type; + + using offset_policy = + SpaceAwareAccessor; + + // Specific to SpaceAwareAccessor + using memory_space = AnonymousSpace; + using nested_accessor_type = NestedAccessor; + + KOKKOS_DEFAULTED_FUNCTION + constexpr SpaceAwareAccessor() = default; + + template , + int> = 0> + KOKKOS_FUNCTION constexpr SpaceAwareAccessor( + const SpaceAwareAccessor& + other) noexcept + : nested_acc(other.nested_acc) {} + + KOKKOS_FUNCTION + SpaceAwareAccessor(const NestedAccessor& acc) : nested_acc(acc) {} + + KOKKOS_FUNCTION + explicit operator NestedAccessor() const { return nested_acc; } + + KOKKOS_FUNCTION + constexpr reference access(data_handle_type p, size_t i) const noexcept { + return nested_acc.access(p, i); + } + + KOKKOS_FUNCTION + constexpr typename offset_policy::data_handle_type offset(data_handle_type p, + size_t i) const + noexcept { + return nested_acc.offset(p, i); + } + + // Canonical way for accessing nested accessor see ISO C++ + // [linalg.scaled.scaledaccessor] + KOKKOS_FUNCTION + constexpr const NestedAccessor& nested_accessor() const noexcept { + return nested_acc; + } + + private: +// We either compile with our custom mdspan impl +// in which case we discover inside it whether no_unique_address +// works, or we use C++23 in which case it better be available +#ifdef _MDSPAN_NO_UNIQUE_ADDRESS + _MDSPAN_NO_UNIQUE_ADDRESS +#else + [[no_unique_address]] +#endif + NestedAccessor nested_acc; + template + friend struct SpaceAwareAccessor; +}; + +// Like atomic_accessor_relaxed proposed for ISO C++26 but with +// defaulted memory scope - similar to how desul's AtomicRef has a memory scope +template +struct AtomicAccessorRelaxed { + using element_type = ElementType; + using reference = + desul::AtomicRef; + using data_handle_type = ElementType*; + using offset_policy = AtomicAccessorRelaxed; + + KOKKOS_DEFAULTED_FUNCTION + AtomicAccessorRelaxed() = default; + + // Conversions from non-const to const element type + template >* = nullptr> + KOKKOS_FUNCTION constexpr AtomicAccessorRelaxed( + Kokkos::default_accessor) noexcept {} + + template >* = nullptr> + KOKKOS_FUNCTION constexpr AtomicAccessorRelaxed( + AtomicAccessorRelaxed) noexcept {} + + template >* = nullptr> + KOKKOS_FUNCTION explicit operator default_accessor() const { + return default_accessor{}; + } + + KOKKOS_FUNCTION + reference access(data_handle_type p, size_t i) const noexcept { + return reference(p[i]); + } + + KOKKOS_FUNCTION + data_handle_type offset(data_handle_type p, size_t i) const noexcept { + return p + i; + } +}; + +} // namespace Impl +} // namespace Kokkos + +#endif diff --git a/lib/kokkos/core/src/View/MDSpan/Kokkos_MDSpan_Extents.hpp b/lib/kokkos/core/src/View/MDSpan/Kokkos_MDSpan_Extents.hpp index 3846b52d23..29d1e00adf 100644 --- a/lib/kokkos/core/src/View/MDSpan/Kokkos_MDSpan_Extents.hpp +++ b/lib/kokkos/core/src/View/MDSpan/Kokkos_MDSpan_Extents.hpp @@ -37,9 +37,6 @@ struct ViewDimension; template struct ViewDataType; -} // namespace Kokkos::Impl - -namespace Kokkos::Experimental::Impl { // A few things to note -- // - mdspan allows for 0-rank extents similarly to View, so we don't need @@ -106,6 +103,20 @@ struct DataTypeFromExtents { // Will cause a compile error if it is malformed (i.e. dynamic after static) using type = typename ::Kokkos::Impl::ViewDataType::type; }; -} // namespace Kokkos::Experimental::Impl + +template +constexpr KOKKOS_INLINE_FUNCTION auto extents_from_view_mapping_impl( + const VM &view_mapping, std::index_sequence) { + return Extents{view_mapping.extent(Indices)...}; +} + +template +constexpr KOKKOS_INLINE_FUNCTION auto extents_from_view_mapping( + const VM &view_mapping) { + static_assert(Extents::rank() == VM::Rank); + return extents_from_view_mapping_impl( + view_mapping, std::make_index_sequence{}); +} +} // namespace Kokkos::Impl #endif // KOKKOS_EXPERIMENTAL_MDSPAN_EXTENTS_HPP diff --git a/lib/kokkos/core/src/View/MDSpan/Kokkos_MDSpan_Layout.hpp b/lib/kokkos/core/src/View/MDSpan/Kokkos_MDSpan_Layout.hpp new file mode 100644 index 0000000000..089628137d --- /dev/null +++ b/lib/kokkos/core/src/View/MDSpan/Kokkos_MDSpan_Layout.hpp @@ -0,0 +1,156 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 4.0 +// Copyright (2022) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Part of Kokkos, under the Apache License v2.0 with LLVM Exceptions. +// See https://kokkos.org/LICENSE for license information. +// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception +// +//@HEADER + +#ifndef KOKKOS_IMPL_PUBLIC_INCLUDE +static_assert(false, + "Including non-public Kokkos header files is not allowed."); +#endif + +#ifndef KOKKOS_EXPERIMENTAL_MDSPAN_LAYOUT_HPP +#define KOKKOS_EXPERIMENTAL_MDSPAN_LAYOUT_HPP + +#include "Kokkos_MDSpan_Extents.hpp" +#include + +namespace Kokkos::Impl { + +template +struct LayoutFromArrayLayout; + +template <> +struct LayoutFromArrayLayout { + using type = Kokkos::Experimental::layout_left_padded; +}; + +template <> +struct LayoutFromArrayLayout { + using type = Kokkos::Experimental::layout_right_padded; +}; + +template <> +struct LayoutFromArrayLayout { + using type = layout_stride; +}; + +template +KOKKOS_INLINE_FUNCTION auto array_layout_from_mapping( + const typename MDSpanType::mapping_type &mapping) { + using mapping_type = typename MDSpanType::mapping_type; + using extents_type = typename mapping_type::extents_type; + + constexpr auto rank = extents_type::rank(); + const auto &ext = mapping.extents(); + + static_assert(rank <= ARRAY_LAYOUT_MAX_RANK, + "Unsupported rank for mdspan (must be <= 8)"); + + if constexpr (std::is_same_v) { + return Kokkos::LayoutStride{ + rank > 0 ? ext.extent(0) : KOKKOS_IMPL_CTOR_DEFAULT_ARG, + rank > 0 ? mapping.stride(0) : 0, + rank > 1 ? ext.extent(1) : KOKKOS_IMPL_CTOR_DEFAULT_ARG, + rank > 1 ? mapping.stride(1) : 0, + rank > 2 ? ext.extent(2) : KOKKOS_IMPL_CTOR_DEFAULT_ARG, + rank > 2 ? mapping.stride(2) : 0, + rank > 3 ? ext.extent(3) : KOKKOS_IMPL_CTOR_DEFAULT_ARG, + rank > 3 ? mapping.stride(3) : 0, + rank > 4 ? ext.extent(4) : KOKKOS_IMPL_CTOR_DEFAULT_ARG, + rank > 4 ? mapping.stride(4) : 0, + rank > 5 ? ext.extent(5) : KOKKOS_IMPL_CTOR_DEFAULT_ARG, + rank > 5 ? mapping.stride(5) : 0, + rank > 6 ? ext.extent(6) : KOKKOS_IMPL_CTOR_DEFAULT_ARG, + rank > 6 ? mapping.stride(6) : 0, + rank > 7 ? ext.extent(7) : KOKKOS_IMPL_CTOR_DEFAULT_ARG, + rank > 7 ? mapping.stride(7) : 0, + }; + } else { + // FIXME: Kokkos Layouts don't store stride (it's in the mapping) + // We could conceivably fix this by adding an extra ViewCtorProp for + // an abritrary padding. For now we will check for this. + if constexpr (rank > 1 && + (std::is_same_v> || + std::is_same_v>)) { + [[maybe_unused]] constexpr size_t strided_index = + std::is_same_v< + typename mapping_type::layout_type, + Kokkos::Experimental::layout_left_padded> + ? 1 + : rank - 2; + [[maybe_unused]] constexpr size_t extent_index = + std::is_same_v< + typename mapping_type::layout_type, + Kokkos::Experimental::layout_left_padded> + ? 0 + : rank - 1; + KOKKOS_ASSERT(mapping.stride(strided_index) == ext.extent(extent_index)); + } + + return ArrayLayout{rank > 0 ? ext.extent(0) : KOKKOS_IMPL_CTOR_DEFAULT_ARG, + rank > 1 ? ext.extent(1) : KOKKOS_IMPL_CTOR_DEFAULT_ARG, + rank > 2 ? ext.extent(2) : KOKKOS_IMPL_CTOR_DEFAULT_ARG, + rank > 3 ? ext.extent(3) : KOKKOS_IMPL_CTOR_DEFAULT_ARG, + rank > 4 ? ext.extent(4) : KOKKOS_IMPL_CTOR_DEFAULT_ARG, + rank > 5 ? ext.extent(5) : KOKKOS_IMPL_CTOR_DEFAULT_ARG, + rank > 6 ? ext.extent(6) : KOKKOS_IMPL_CTOR_DEFAULT_ARG, + rank > 7 ? ext.extent(7) : KOKKOS_IMPL_CTOR_DEFAULT_ARG}; + } +#ifdef KOKKOS_COMPILER_INTEL + __builtin_unreachable(); +#endif +} + +template +KOKKOS_INLINE_FUNCTION auto mapping_from_view_mapping(const VM &view_mapping) { + using mapping_type = typename MDSpanType::mapping_type; + using extents_type = typename mapping_type::extents_type; + + // std::span is not available in C++17 (our current requirements), + // so we need to use the std::array constructor for layout mappings. + // FIXME When C++20 is available, we can use std::span here instead + std::size_t strides[VM::Rank]; + view_mapping.stride_fill(&strides[0]); + if constexpr (std::is_same_v) { + return mapping_type(Kokkos::mdspan_non_standard, + extents_from_view_mapping(view_mapping), + strides); + } else if constexpr (VM::Rank > 1 && + std::is_same_v>) { + return mapping_type(extents_from_view_mapping(view_mapping), + strides[1]); + } else if constexpr (VM::Rank > 1 && + std::is_same_v>) { + return mapping_type(extents_from_view_mapping(view_mapping), + strides[VM::Rank - 2]); + } else { + return mapping_type(extents_from_view_mapping(view_mapping)); + } +#ifdef KOKKOS_COMPILER_INTEL + __builtin_unreachable(); +#endif +} + +} // namespace Kokkos::Impl + +#endif // KOKKOS_EXPERIMENTAL_MDSPAN_LAYOUT_HPP diff --git a/lib/kokkos/core/src/decl/Kokkos_Declare_SYCL.hpp b/lib/kokkos/core/src/decl/Kokkos_Declare_SYCL.hpp index bd12c5c6a9..d13c90825c 100644 --- a/lib/kokkos/core/src/decl/Kokkos_Declare_SYCL.hpp +++ b/lib/kokkos/core/src/decl/Kokkos_Declare_SYCL.hpp @@ -19,6 +19,9 @@ #if defined(KOKKOS_ENABLE_SYCL) #include +#ifdef SYCL_EXT_ONEAPI_GRAPH +#include +#endif #include #include #include diff --git a/lib/kokkos/core/src/impl/Kokkos_Core.cpp b/lib/kokkos/core/src/impl/Kokkos_Core.cpp index c7addbe337..6f862718bc 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Core.cpp +++ b/lib/kokkos/core/src/impl/Kokkos_Core.cpp @@ -91,6 +91,7 @@ void combine(Kokkos::InitializationSettings& out, KOKKOS_IMPL_COMBINE_SETTING(map_device_id_by); KOKKOS_IMPL_COMBINE_SETTING(device_id); KOKKOS_IMPL_COMBINE_SETTING(disable_warnings); + KOKKOS_IMPL_COMBINE_SETTING(print_configuration); KOKKOS_IMPL_COMBINE_SETTING(tune_internals); KOKKOS_IMPL_COMBINE_SETTING(tools_help); KOKKOS_IMPL_COMBINE_SETTING(tools_libs); @@ -610,6 +611,7 @@ void pre_initialize_internal(const Kokkos::InitializationSettings& settings) { #else declare_configuration_metadata("options", "KOKKOS_ENABLE_LIBDL", "no"); #endif + declare_configuration_metadata("architecture", "Default Device", typeid(Kokkos::DefaultExecutionSpace).name()); @@ -750,9 +752,6 @@ void pre_initialize_internal(const Kokkos::InitializationSettings& settings) { #elif defined(KOKKOS_ARCH_AMD_GFX1100) declare_configuration_metadata("architecture", "GPU architecture", "AMD_GFX1100"); -#elif defined(KOKKOS_ARCH_AMD_GFX1103) - declare_configuration_metadata("architecture", "GPU architecture", - "AMD_GFX1103"); #else declare_configuration_metadata("architecture", "GPU architecture", "none"); @@ -788,34 +787,18 @@ void initialize_internal(const Kokkos::InitializationSettings& settings) { post_initialize_internal(settings); } -void pre_finalize_internal() { - typename decltype(finalize_hooks)::size_type numSuccessfulCalls = 0; +// declared noexcept such that std::terminate is called if any of the registered +// function throws +void call_registered_finalize_hook_functions() noexcept { while (!finalize_hooks.empty()) { - auto f = finalize_hooks.top(); - try { - f(); - } catch (...) { - std::cerr << "Kokkos::finalize: A finalize hook (set via " - "Kokkos::push_finalize_hook) threw an exception that it did " - "not catch." - " Per std::atexit rules, this results in std::terminate. " - "This is " - "finalize hook number " - << numSuccessfulCalls - << " (1-based indexing) " - "out of " - << finalize_hooks.size() - << " to call. Remember that " - "Kokkos::finalize calls finalize hooks in reverse order " - "from how they " - "were pushed." - << std::endl; - std::terminate(); - } + auto const& func = finalize_hooks.top(); + func(); finalize_hooks.pop(); - ++numSuccessfulCalls; } +} +void pre_finalize_internal() { + call_registered_finalize_hook_functions(); Kokkos::Profiling::finalize(); } diff --git a/lib/kokkos/core/src/impl/Kokkos_Default_Graph_Impl.hpp b/lib/kokkos/core/src/impl/Kokkos_Default_Graph_Impl.hpp index 3693dff3d4..05d4854919 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Default_Graph_Impl.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_Default_Graph_Impl.hpp @@ -56,7 +56,7 @@ struct GraphImpl : private ExecutionSpaceInstanceStorage { //---------------------------------------------------------------------------- // {{{2 - // Not moveable or copyable; it spends its whole live as a shared_ptr in the + // Not movable or copyable; it spends its whole live as a shared_ptr in the // Graph object GraphImpl() = default; GraphImpl(GraphImpl const&) = delete; @@ -82,10 +82,7 @@ struct GraphImpl : private ExecutionSpaceInstanceStorage { template // requires NodeImplPtr is a shared_ptr to specialization of GraphNodeImpl void add_node(std::shared_ptr const& arg_node_ptr) { - static_assert( - NodeImpl::kernel_type::Policy::is_graph_kernel::value, - "Something has gone horribly wrong, but it's too complicated to " - "explain here. Buy Daisy a coffee and she'll explain it to you."); + static_assert(NodeImpl::kernel_type::Policy::is_graph_kernel::value); // Since this is always called before any calls to add_predecessor involving // it, we can treat this node as a sink until we discover otherwise. arg_node_ptr->node_details_t::set_kernel(arg_node_ptr->get_kernel()); diff --git a/lib/kokkos/core/src/Kokkos_Atomics_Desul_Config.hpp b/lib/kokkos/core/src/impl/Kokkos_DesulAtomicsConfig.hpp similarity index 72% rename from lib/kokkos/core/src/Kokkos_Atomics_Desul_Config.hpp rename to lib/kokkos/core/src/impl/Kokkos_DesulAtomicsConfig.hpp index 4cf170f5f1..02ab127d5c 100644 --- a/lib/kokkos/core/src/Kokkos_Atomics_Desul_Config.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_DesulAtomicsConfig.hpp @@ -13,15 +13,9 @@ // SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception // //@HEADER -#ifndef KOKKOS_IMPL_PUBLIC_INCLUDE -#include -static_assert(false, - "Including non-public Kokkos header files is not allowed."); -#endif -#ifndef KOKKOS_ATOMICS_DESUL_CONFIG_HPP -#define KOKKOS_ATOMICS_DESUL_CONFIG_HPP -#include +#ifndef KOKKOS_DESUL_ATOMICS_CONFIG_HPP +#define KOKKOS_DESUL_ATOMICS_CONFIG_HPP #if defined(KOKKOS_ARCH_KEPLER) || defined(KOKKOS_ARCH_MAXWELL) #define DESUL_CUDA_ARCH_IS_PRE_PASCAL @@ -32,4 +26,4 @@ static_assert(false, #define DESUL_CUDA_ARCH_IS_PRE_VOLTA #endif -#endif // KOKKOS_ATOMICS_DESUL_CONFIG_HPP +#endif diff --git a/lib/kokkos/core/src/impl/Kokkos_Error.cpp b/lib/kokkos/core/src/impl/Kokkos_Error.cpp index de6e83ed1f..0dcd5d523d 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Error.cpp +++ b/lib/kokkos/core/src/impl/Kokkos_Error.cpp @@ -18,133 +18,54 @@ #define KOKKOS_IMPL_PUBLIC_INCLUDE #endif -#include -#include - #include -#include #include +#include #include #include // show_warnings #include -#include -//---------------------------------------------------------------------------- -//---------------------------------------------------------------------------- - -namespace Kokkos { -namespace Impl { - -void throw_runtime_exception(const std::string &msg) { +void Kokkos::Impl::throw_runtime_exception(const std::string &msg) { throw std::runtime_error(msg); } -void log_warning(const std::string &msg) { +void Kokkos::Impl::throw_bad_alloc(std::string_view memory_space_name, + std::size_t size, std::string_view label) { + std::stringstream ss; + ss << "Kokkos ERROR: " << memory_space_name + << " memory space failed to allocate " << human_memory_size(size) + << " (label=\"" << label << "\")."; + throw std::runtime_error(ss.str()); +} + +void Kokkos::Impl::log_warning(const std::string &msg) { if (show_warnings()) { std::cerr << msg << std::flush; } } -std::string human_memory_size(size_t arg_bytes) { +std::string Kokkos::Impl::human_memory_size(size_t arg_bytes) { double bytes = arg_bytes; const double K = 1024; const double M = K * 1024; const double G = M * 1024; + const double T = G * 1024; std::ostringstream out; if (bytes < K) { out << std::setprecision(4) << bytes << " B"; } else if (bytes < M) { bytes /= K; - out << std::setprecision(4) << bytes << " K"; + out << std::setprecision(4) << bytes << " KiB"; } else if (bytes < G) { bytes /= M; - out << std::setprecision(4) << bytes << " M"; - } else { + out << std::setprecision(4) << bytes << " MiB"; + } else if (bytes < T) { bytes /= G; - out << std::setprecision(4) << bytes << " G"; + out << std::setprecision(4) << bytes << " GiB"; + } else { + bytes /= T; + out << std::setprecision(4) << bytes << " TiB"; } return out.str(); } - -} // namespace Impl - -void Experimental::RawMemoryAllocationFailure::print_error_message( - std::ostream &o) const { - o << "Allocation of size " - << ::Kokkos::Impl::human_memory_size(m_attempted_size); - o << " failed"; - switch (m_failure_mode) { - case FailureMode::OutOfMemoryError: - o << ", likely due to insufficient memory."; - break; - case FailureMode::AllocationNotAligned: - o << " because the allocation was improperly aligned."; - break; - case FailureMode::InvalidAllocationSize: - o << " because the requested allocation size is not a valid size for the" - " requested allocation mechanism (it's probably too large)."; - break; - // TODO move this to the subclass for Cuda-related things - case FailureMode::MaximumCudaUVMAllocationsExceeded: - o << " because the maximum Cuda UVM allocations was exceeded."; - break; - case FailureMode::Unknown: o << " because of an unknown error."; break; - } - o << " (The allocation mechanism was "; - switch (m_mechanism) { - case AllocationMechanism::StdMalloc: o << "standard malloc()."; break; - case AllocationMechanism::CudaMalloc: o << "cudaMalloc()."; break; - case AllocationMechanism::CudaMallocManaged: - o << "cudaMallocManaged()."; - break; - case AllocationMechanism::CudaHostAlloc: o << "cudaHostAlloc()."; break; - case AllocationMechanism::HIPMalloc: o << "hipMalloc()."; break; - case AllocationMechanism::HIPHostMalloc: o << "hipHostMalloc()."; break; - case AllocationMechanism::HIPMallocManaged: - o << "hipMallocManaged()."; - break; - case AllocationMechanism::SYCLMallocDevice: - o << "sycl::malloc_device()."; - break; - case AllocationMechanism::SYCLMallocShared: - o << "sycl::malloc_shared()."; - break; - case AllocationMechanism::SYCLMallocHost: - o << "sycl::malloc_host()."; - break; - default: o << "unsupported."; - } - append_additional_error_information(o); - o << ")" << std::endl; -} - -std::string Experimental::RawMemoryAllocationFailure::get_error_message() - const { - std::ostringstream out; - print_error_message(out); - return out.str(); -} - -} // namespace Kokkos - -//---------------------------------------------------------------------------- -//---------------------------------------------------------------------------- - -namespace Kokkos { - -#ifdef KOKKOS_ENABLE_CUDA -namespace Experimental { - -void CudaRawMemoryAllocationFailure::append_additional_error_information( - std::ostream &o) const { - if (m_error_code != cudaSuccess) { - o << " The Cuda allocation returned the error code \"" - << cudaGetErrorName(m_error_code) << "\"."; - } -} - -} // end namespace Experimental -#endif - -} // namespace Kokkos diff --git a/lib/kokkos/core/src/impl/Kokkos_Error.hpp b/lib/kokkos/core/src/impl/Kokkos_Error.hpp index 1058fd98db..9a80c7b31b 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Error.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_Error.hpp @@ -18,116 +18,19 @@ #define KOKKOS_IMPL_ERROR_HPP #include -#include #include #include #include -namespace Kokkos { -namespace Impl { +namespace Kokkos::Impl { [[noreturn]] void throw_runtime_exception(const std::string &msg); - +[[noreturn]] void throw_bad_alloc(std::string_view memory_space_name, + std::size_t size, std::string_view label); void log_warning(const std::string &msg); -std::string human_memory_size(size_t arg_bytes); +std::string human_memory_size(size_t bytes); -} // namespace Impl +} // namespace Kokkos::Impl -namespace Experimental { - -class RawMemoryAllocationFailure : public std::bad_alloc { - public: - enum class FailureMode { - OutOfMemoryError, - AllocationNotAligned, - InvalidAllocationSize, - MaximumCudaUVMAllocationsExceeded, - Unknown - }; - enum class AllocationMechanism { - StdMalloc, -#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4 - PosixMemAlign KOKKOS_DEPRECATED, - PosixMMap KOKKOS_DEPRECATED, - IntelMMAlloc KOKKOS_DEPRECATED, #endif - CudaMalloc, - CudaMallocManaged, - CudaHostAlloc, - HIPMalloc, - HIPHostMalloc, - HIPMallocManaged, - SYCLMallocDevice, - SYCLMallocShared, - SYCLMallocHost, - OpenACCMalloc, - }; - - private: - size_t m_attempted_size; - size_t m_attempted_alignment; - FailureMode m_failure_mode; - AllocationMechanism m_mechanism; - - public: - RawMemoryAllocationFailure( - size_t arg_attempted_size, size_t arg_attempted_alignment, - FailureMode arg_failure_mode = FailureMode::OutOfMemoryError, - AllocationMechanism arg_mechanism = - AllocationMechanism::StdMalloc) noexcept - : m_attempted_size(arg_attempted_size), - m_attempted_alignment(arg_attempted_alignment), - m_failure_mode(arg_failure_mode), - m_mechanism(arg_mechanism) {} - - RawMemoryAllocationFailure() noexcept = delete; - - RawMemoryAllocationFailure(RawMemoryAllocationFailure const &) noexcept = - default; - RawMemoryAllocationFailure(RawMemoryAllocationFailure &&) noexcept = default; - - RawMemoryAllocationFailure &operator =( - RawMemoryAllocationFailure const &) noexcept = default; - RawMemoryAllocationFailure &operator =( - RawMemoryAllocationFailure &&) noexcept = default; - - ~RawMemoryAllocationFailure() noexcept override = default; - - [[nodiscard]] const char *what() const noexcept override { - if (m_failure_mode == FailureMode::OutOfMemoryError) { - return "Memory allocation error: out of memory"; - } else if (m_failure_mode == FailureMode::AllocationNotAligned) { - return "Memory allocation error: allocation result was under-aligned"; - } - - return nullptr; // unreachable - } - - [[nodiscard]] size_t attempted_size() const noexcept { - return m_attempted_size; - } - - [[nodiscard]] size_t attempted_alignment() const noexcept { - return m_attempted_alignment; - } - - [[nodiscard]] AllocationMechanism allocation_mechanism() const noexcept { - return m_mechanism; - } - - [[nodiscard]] FailureMode failure_mode() const noexcept { - return m_failure_mode; - } - - void print_error_message(std::ostream &o) const; - [[nodiscard]] std::string get_error_message() const; - - virtual void append_additional_error_information(std::ostream &) const {} -}; - -} // end namespace Experimental - -} // namespace Kokkos - -#endif /* #ifndef KOKKOS_IMPL_ERROR_HPP */ diff --git a/lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp b/lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp index 1047b773d7..1c1fb67ff0 100644 --- a/lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp +++ b/lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp @@ -79,22 +79,9 @@ void *HostSpace::impl_allocate( ptr = operator new (arg_alloc_size, std::align_val_t(alignment), std::nothrow_t{}); - if ((ptr == nullptr) || (reinterpret_cast(ptr) == ~uintptr_t(0)) || + if (!ptr || (reinterpret_cast(ptr) == ~uintptr_t(0)) || (reinterpret_cast(ptr) & alignment_mask)) { - Experimental::RawMemoryAllocationFailure::FailureMode failure_mode = - Experimental::RawMemoryAllocationFailure::FailureMode:: - AllocationNotAligned; - if (ptr == nullptr) { - failure_mode = Experimental::RawMemoryAllocationFailure::FailureMode:: - OutOfMemoryError; - } - - Experimental::RawMemoryAllocationFailure::AllocationMechanism alloc_mec = - Experimental::RawMemoryAllocationFailure::AllocationMechanism:: - StdMalloc; - - throw Kokkos::Experimental::RawMemoryAllocationFailure( - arg_alloc_size, alignment, failure_mode, alloc_mec); + Impl::throw_bad_alloc(name(), arg_alloc_size, arg_label); } if (Kokkos::Profiling::profileLibraryLoaded()) { Kokkos::Profiling::allocateData(arg_handle, arg_label, ptr, reported_size); @@ -109,9 +96,8 @@ void HostSpace::deallocate(void *const arg_alloc_ptr, void HostSpace::deallocate(const char *arg_label, void *const arg_alloc_ptr, const size_t arg_alloc_size, - const size_t - - arg_logical_size) const { + const size_t arg_logical_size) const { + if (arg_alloc_ptr) Kokkos::fence("HostSpace::impl_deallocate before free"); impl_deallocate(arg_label, arg_alloc_ptr, arg_alloc_size, arg_logical_size); } void HostSpace::impl_deallocate( @@ -119,7 +105,6 @@ void HostSpace::impl_deallocate( const size_t arg_alloc_size, const size_t arg_logical_size, const Kokkos::Tools::SpaceHandle arg_handle) const { if (arg_alloc_ptr) { - Kokkos::fence("HostSpace::impl_deallocate before free"); size_t reported_size = (arg_logical_size > 0) ? arg_logical_size : arg_alloc_size; if (Kokkos::Profiling::profileLibraryLoaded()) { diff --git a/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.hpp b/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.hpp index 25f09b8286..3dc68a187b 100644 --- a/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.hpp @@ -106,7 +106,11 @@ class HostThreadTeamData { public: inline bool team_rendezvous() const noexcept { - int* ptr = reinterpret_cast(m_team_scratch + m_team_rendezvous); + // FIXME_OPENMP The tasking framework creates an instance with + // m_team_scratch == nullptr and m_team_rendezvous != 0: + int* ptr = m_team_scratch == nullptr + ? nullptr + : reinterpret_cast(m_team_scratch + m_team_rendezvous); HostBarrier::split_arrive(ptr, m_team_size, m_team_rendezvous_step); if (m_team_rank != 0) { HostBarrier::wait(ptr, m_team_size, m_team_rendezvous_step); @@ -130,9 +134,13 @@ class HostThreadTeamData { } inline void team_rendezvous_release() const noexcept { + // FIXME_OPENMP The tasking framework creates an instance with + // m_team_scratch == nullptr and m_team_rendezvous != 0: HostBarrier::split_release( - reinterpret_cast(m_team_scratch + m_team_rendezvous), m_team_size, - m_team_rendezvous_step); + (m_team_scratch == nullptr) + ? nullptr + : reinterpret_cast(m_team_scratch + m_team_rendezvous), + m_team_size, m_team_rendezvous_step); } inline int pool_rendezvous() const noexcept { @@ -271,6 +279,9 @@ class HostThreadTeamData { } int64_t* team_shared() const noexcept { + // FIXME_OPENMP The tasking framework creates an instance with + // m_team_scratch == nullptr and m_team_shared != 0 + if (m_team_scratch == nullptr) return nullptr; return m_team_scratch + m_team_shared; } @@ -400,8 +411,12 @@ class HostThreadTeamMember { int const m_league_size; public: + // FIXME_OPENMP The tasking framework creates an instance with + // m_team_scratch == nullptr and m_team_shared != 0: constexpr HostThreadTeamMember(HostThreadTeamData& arg_data) noexcept - : m_scratch(arg_data.team_shared(), arg_data.team_shared_bytes()), + : m_scratch(arg_data.team_shared(), (arg_data.team_shared() == nullptr) + ? 0 + : arg_data.team_shared_bytes()), m_data(arg_data), m_league_rank(arg_data.m_league_rank), m_league_size(arg_data.m_league_size) {} diff --git a/lib/kokkos/core/src/impl/Kokkos_Profiling.cpp b/lib/kokkos/core/src/impl/Kokkos_Profiling.cpp index bc6197753c..0b34653017 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Profiling.cpp +++ b/lib/kokkos/core/src/impl/Kokkos_Profiling.cpp @@ -971,84 +971,6 @@ void set_callbacks(Kokkos::Tools::Experimental::EventSet new_events) { } // namespace Experimental } // namespace Tools -namespace Profiling { -bool profileLibraryLoaded() { return Kokkos::Tools::profileLibraryLoaded(); } - -void beginParallelFor(const std::string& kernelPrefix, const uint32_t devID, - uint64_t* kernelID) { - Kokkos::Tools::beginParallelFor(kernelPrefix, devID, kernelID); -} -void beginParallelReduce(const std::string& kernelPrefix, const uint32_t devID, - uint64_t* kernelID) { - Kokkos::Tools::beginParallelReduce(kernelPrefix, devID, kernelID); -} -void beginParallelScan(const std::string& kernelPrefix, const uint32_t devID, - uint64_t* kernelID) { - Kokkos::Tools::beginParallelScan(kernelPrefix, devID, kernelID); -} -void endParallelFor(const uint64_t kernelID) { - Kokkos::Tools::endParallelFor(kernelID); -} -void endParallelReduce(const uint64_t kernelID) { - Kokkos::Tools::endParallelReduce(kernelID); -} -void endParallelScan(const uint64_t kernelID) { - Kokkos::Tools::endParallelScan(kernelID); -} - -void pushRegion(const std::string& kName) { Kokkos::Tools::pushRegion(kName); } -void popRegion() { Kokkos::Tools::popRegion(); } - -void createProfileSection(const std::string& sectionName, uint32_t* secID) { - Kokkos::Tools::createProfileSection(sectionName, secID); -} -void destroyProfileSection(const uint32_t secID) { - Kokkos::Tools::destroyProfileSection(secID); -} - -void startSection(const uint32_t secID) { Kokkos::Tools::startSection(secID); } - -void stopSection(const uint32_t secID) { Kokkos::Tools::stopSection(secID); } - -void markEvent(const std::string& eventName) { - Kokkos::Tools::markEvent(eventName); -} -void allocateData(const SpaceHandle handle, const std::string name, - const void* data, const uint64_t size) { - Kokkos::Tools::allocateData(handle, name, data, size); -} -void deallocateData(const SpaceHandle space, const std::string label, - const void* ptr, const uint64_t size) { - Kokkos::Tools::deallocateData(space, label, ptr, size); -} - -void beginDeepCopy(const SpaceHandle dst_space, const std::string dst_label, - const void* dst_ptr, const SpaceHandle src_space, - const std::string src_label, const void* src_ptr, - const uint64_t size) { - Kokkos::Tools::beginDeepCopy(dst_space, dst_label, dst_ptr, src_space, - src_label, src_ptr, size); -} -void endDeepCopy() { Kokkos::Tools::endDeepCopy(); } - -void finalize() { Kokkos::Tools::finalize(); } -void initialize(const std::string& profileLibrary) { - Kokkos::Tools::initialize(profileLibrary); -} - -bool printHelp(const std::string& args) { - return Kokkos::Tools::printHelp(args); -} -void parseArgs(const std::string& args) { Kokkos::Tools::parseArgs(args); } -void parseArgs(int _argc, char** _argv) { - Kokkos::Tools::parseArgs(_argc, _argv); -} - -SpaceHandle make_space_handle(const char* space_name) { - return Kokkos::Tools::make_space_handle(space_name); -} -} // namespace Profiling - // Tuning namespace Tools { diff --git a/lib/kokkos/core/src/impl/Kokkos_Profiling.hpp b/lib/kokkos/core/src/impl/Kokkos_Profiling.hpp index 025d8d3d18..01a41d0c3f 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Profiling.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_Profiling.hpp @@ -263,40 +263,41 @@ size_t get_current_context_id(); } // namespace Tools namespace Profiling { -bool profileLibraryLoaded(); +// don't let ClangFormat reorder the using-declarations below +// clang-format off +using Kokkos::Tools::profileLibraryLoaded; -void beginParallelFor(const std::string& kernelPrefix, const uint32_t devID, - uint64_t* kernelID); -void beginParallelReduce(const std::string& kernelPrefix, const uint32_t devID, - uint64_t* kernelID); -void beginParallelScan(const std::string& kernelPrefix, const uint32_t devID, - uint64_t* kernelID); -void endParallelFor(const uint64_t kernelID); -void endParallelReduce(const uint64_t kernelID); -void endParallelScan(const uint64_t kernelID); -void pushRegion(const std::string& kName); -void popRegion(); +using Kokkos::Tools::printHelp; +using Kokkos::Tools::parseArgs; -void createProfileSection(const std::string& sectionName, uint32_t* secID); -void destroyProfileSection(const uint32_t secID); -void startSection(const uint32_t secID); +using Kokkos::Tools::initialize; +using Kokkos::Tools::finalize; -void stopSection(const uint32_t secID); +using Kokkos::Tools::beginParallelFor; +using Kokkos::Tools::beginParallelReduce; +using Kokkos::Tools::beginParallelScan; +using Kokkos::Tools::endParallelFor; +using Kokkos::Tools::endParallelReduce; +using Kokkos::Tools::endParallelScan; -void markEvent(const std::string& eventName); -void allocateData(const SpaceHandle handle, const std::string name, - const void* data, const uint64_t size); -void deallocateData(const SpaceHandle space, const std::string label, - const void* ptr, const uint64_t size); -void beginDeepCopy(const SpaceHandle dst_space, const std::string dst_label, - const void* dst_ptr, const SpaceHandle src_space, - const std::string src_label, const void* src_ptr, - const uint64_t size); -void endDeepCopy(); -void finalize(); -void initialize(const std::string& = {}); +using Kokkos::Tools::allocateData; +using Kokkos::Tools::deallocateData; -SpaceHandle make_space_handle(const char* space_name); +using Kokkos::Tools::beginDeepCopy; +using Kokkos::Tools::endDeepCopy; + +using Kokkos::Tools::pushRegion; +using Kokkos::Tools::popRegion; + +using Kokkos::Tools::createProfileSection; +using Kokkos::Tools::destroyProfileSection; +using Kokkos::Tools::startSection; +using Kokkos::Tools::stopSection; + +using Kokkos::Tools::markEvent; + +using Kokkos::Tools::make_space_handle; +// clang-format on namespace Experimental { using Kokkos::Tools::Experimental::set_allocate_data_callback; diff --git a/lib/kokkos/core/src/impl/Kokkos_Profiling_C_Interface.h b/lib/kokkos/core/src/impl/Kokkos_Profiling_C_Interface.h index 15c466b27e..8c3194e43b 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Profiling_C_Interface.h +++ b/lib/kokkos/core/src/impl/Kokkos_Profiling_C_Interface.h @@ -32,6 +32,10 @@ // Profiling +#ifdef __cplusplus +extern "C" { +#endif + struct Kokkos_Profiling_KokkosPDeviceInfo { size_t deviceID; }; @@ -267,4 +271,8 @@ struct Kokkos_Profiling_EventSet { // changing struct layout }; +#ifdef __cplusplus +} +#endif + #endif // KOKKOS_PROFILING_C_INTERFACE_HPP diff --git a/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.cpp b/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.cpp index 0bc3814b3a..ccf3c47a1e 100644 --- a/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.cpp +++ b/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.cpp @@ -323,41 +323,6 @@ void SharedAllocationRecord::print_host_accessible_records( } #endif -void safe_throw_allocation_with_header_failure( - std::string const& space_name, std::string const& label, - Kokkos::Experimental::RawMemoryAllocationFailure const& failure) { - auto generate_failure_message = [&](std::ostream& o) { - o << "Kokkos failed to allocate memory for label \"" << label - << "\". Allocation using MemorySpace named \"" << space_name - << "\" failed with the following error: "; - failure.print_error_message(o); - if (failure.failure_mode() == - Kokkos::Experimental::RawMemoryAllocationFailure::FailureMode:: - AllocationNotAligned) { - // TODO: delete the misaligned memory? - o << "Warning: Allocation failed due to misalignment; memory may " - "be leaked.\n"; - } - o.flush(); - }; - try { - std::ostringstream sstr; - generate_failure_message(sstr); - Kokkos::Impl::throw_runtime_exception(sstr.str()); - } catch (std::bad_alloc const&) { - // Probably failed to allocate the string because we're so close to out - // of memory. Try printing to std::cerr instead - try { - generate_failure_message(std::cerr); - } catch (std::bad_alloc const&) { - // oh well, we tried... - } - Kokkos::Impl::throw_runtime_exception( - "Kokkos encountered an allocation failure, then another allocation " - "failure while trying to create the error message."); - } -} - void fill_host_accessible_header_info( SharedAllocationRecord* arg_record, SharedAllocationHeader& arg_header, std::string const& arg_label) { diff --git a/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.hpp b/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.hpp index 99ab660213..da03cc4983 100644 --- a/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.hpp @@ -196,36 +196,21 @@ class SharedAllocationRecord { const SharedAllocationRecord* const root, const bool detail); }; -void safe_throw_allocation_with_header_failure( - std::string const& space_name, std::string const& label, - Kokkos::Experimental::RawMemoryAllocationFailure const& failure); - template SharedAllocationHeader* checked_allocation_with_header(MemorySpace const& space, std::string const& label, size_t alloc_size) { - try { - return reinterpret_cast(space.allocate( - label.c_str(), alloc_size + sizeof(SharedAllocationHeader), - alloc_size)); - } catch (Kokkos::Experimental::RawMemoryAllocationFailure const& failure) { - safe_throw_allocation_with_header_failure(space.name(), label, failure); - } - return nullptr; // unreachable + return reinterpret_cast(space.allocate( + label.c_str(), alloc_size + sizeof(SharedAllocationHeader), alloc_size)); } template SharedAllocationHeader* checked_allocation_with_header( ExecutionSpace const& exec_space, MemorySpace const& space, std::string const& label, size_t alloc_size) { - try { - return reinterpret_cast(space.allocate( - exec_space, label.c_str(), alloc_size + sizeof(SharedAllocationHeader), - alloc_size)); - } catch (Kokkos::Experimental::RawMemoryAllocationFailure const& failure) { - safe_throw_allocation_with_header_failure(space.name(), label, failure); - } - return nullptr; // unreachable + return reinterpret_cast( + space.allocate(exec_space, label.c_str(), + alloc_size + sizeof(SharedAllocationHeader), alloc_size)); } void fill_host_accessible_header_info(SharedAllocationHeader& arg_header, @@ -385,11 +370,9 @@ SharedAllocationRecord template class Kokkos::Impl::HostInaccessibleSharedAllocationRecordCommon< \ MEMORY_SPACE> -namespace { - /* Taking the address of this function so make sure it is unique */ template -void deallocate(SharedAllocationRecord* record_ptr) { +inline void deallocate(SharedAllocationRecord* record_ptr) { using base_type = SharedAllocationRecord; using this_type = SharedAllocationRecord; @@ -401,8 +384,6 @@ void deallocate(SharedAllocationRecord* record_ptr) { delete ptr; } -} // namespace - /* * Memory space specialization of SharedAllocationRecord< Space , void > * requires : @@ -487,15 +468,21 @@ union SharedAllocationTracker { // pressure on compiler optimization by reducing // number of symbols and inline functions. -#define KOKKOS_IMPL_SHARED_ALLOCATION_TRACKER_INCREMENT \ - KOKKOS_IF_ON_HOST((if (!(m_record_bits & DO_NOT_DEREF_FLAG)) { \ - Record::increment(m_record); \ - })) +#ifdef KOKKOS_ENABLE_IMPL_REF_COUNT_BRANCH_UNLIKELY +#define KOKKOS_IMPL_BRANCH_PROB KOKKOS_IMPL_ATTRIBUTE_UNLIKELY +#else +#define KOKKOS_IMPL_BRANCH_PROB +#endif -#define KOKKOS_IMPL_SHARED_ALLOCATION_TRACKER_DECREMENT \ - KOKKOS_IF_ON_HOST((if (!(m_record_bits & DO_NOT_DEREF_FLAG)) { \ - Record::decrement(m_record); \ - })) +#define KOKKOS_IMPL_SHARED_ALLOCATION_TRACKER_INCREMENT \ + KOKKOS_IF_ON_HOST( \ + (if (!(m_record_bits & DO_NOT_DEREF_FLAG)) \ + KOKKOS_IMPL_BRANCH_PROB { Record::increment(m_record); })) + +#define KOKKOS_IMPL_SHARED_ALLOCATION_TRACKER_DECREMENT \ + KOKKOS_IF_ON_HOST( \ + (if (!(m_record_bits & DO_NOT_DEREF_FLAG)) \ + KOKKOS_IMPL_BRANCH_PROB { Record::decrement(m_record); })) #define KOKKOS_IMPL_SHARED_ALLOCATION_CARRY_RECORD_BITS(rhs, \ override_tracking) \ @@ -642,8 +629,41 @@ union SharedAllocationTracker { #undef KOKKOS_IMPL_SHARED_ALLOCATION_TRACKER_INCREMENT #undef KOKKOS_IMPL_SHARED_ALLOCATION_TRACKER_DECREMENT +#undef KOKKOS_IMPL_BRANCH_PROB }; +struct SharedAllocationDisableTrackingGuard { + SharedAllocationDisableTrackingGuard() { + KOKKOS_ASSERT( + (Kokkos::Impl::SharedAllocationRecord::tracking_enabled())); + Kokkos::Impl::SharedAllocationRecord::tracking_disable(); + } + + SharedAllocationDisableTrackingGuard( + const SharedAllocationDisableTrackingGuard&) = delete; + SharedAllocationDisableTrackingGuard(SharedAllocationDisableTrackingGuard&&) = + delete; + + ~SharedAllocationDisableTrackingGuard() { + KOKKOS_ASSERT(( + !Kokkos::Impl::SharedAllocationRecord::tracking_enabled())); + Kokkos::Impl::SharedAllocationRecord::tracking_enable(); + } + // clang-format off + // The old version of clang format we use is particularly egregious here + SharedAllocationDisableTrackingGuard& operator=( + const SharedAllocationDisableTrackingGuard&) = delete; + SharedAllocationDisableTrackingGuard& operator=( + SharedAllocationDisableTrackingGuard&&) = delete; + // clang-format on +}; + +template +inline FunctorType construct_with_shared_allocation_tracking_disabled( + Args&&... args) { + [[maybe_unused]] auto guard = SharedAllocationDisableTrackingGuard{}; + return {std::forward(args)...}; +} } /* namespace Impl */ } /* namespace Kokkos */ #endif diff --git a/lib/kokkos/core/src/impl/Kokkos_ViewArray.hpp b/lib/kokkos/core/src/impl/Kokkos_ViewArray.hpp deleted file mode 100644 index fe43b63018..0000000000 --- a/lib/kokkos/core/src/impl/Kokkos_ViewArray.hpp +++ /dev/null @@ -1,622 +0,0 @@ -//@HEADER -// ************************************************************************ -// -// Kokkos v. 4.0 -// Copyright (2022) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Part of Kokkos, under the Apache License v2.0 with LLVM Exceptions. -// See https://kokkos.org/LICENSE for license information. -// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception -// -//@HEADER - -#ifndef KOKKOS_EXPERIMENTAL_VIEW_ARRAY_MAPPING_HPP -#define KOKKOS_EXPERIMENTAL_VIEW_ARRAY_MAPPING_HPP - -#include - -namespace Kokkos { -namespace Impl { - -template -struct ViewDataAnalysis> { - private: - using array_analysis = ViewArrayAnalysis; - - static_assert(std::is_void

::value); - static_assert(std::is_same>::value); - static_assert(std::is_scalar::value, - "View of Array type must be of a scalar type"); - - public: - using specialize = Kokkos::Array<>; - - using dimension = typename array_analysis::dimension; - - private: - enum { - is_const = std::is_same::value - }; - - using array_scalar_dimension = typename dimension::template append::type; - - using scalar_type = std::conditional_t; - using non_const_scalar_type = V; - using const_scalar_type = const V; - - public: - using value_type = typename array_analysis::value_type; - using const_value_type = typename array_analysis::const_value_type; - using non_const_value_type = typename array_analysis::non_const_value_type; - - using type = typename ViewDataType::type; - using const_type = typename ViewDataType::type; - using non_const_type = - typename ViewDataType::type; - - using scalar_array_type = - typename ViewDataType::type; - using const_scalar_array_type = - typename ViewDataType::type; - using non_const_scalar_array_type = - typename ViewDataType::type; -}; - -} // namespace Impl -} // namespace Kokkos - -//---------------------------------------------------------------------------- -//---------------------------------------------------------------------------- - -namespace Kokkos { -namespace Impl { - -/** \brief View mapping for non-specialized data type and standard layout */ -template -class ViewMapping> { - private: - template - friend class ViewMapping; - template - friend class Kokkos::View; - - using offset_type = ViewOffset; - - using handle_type = typename Traits::value_type::pointer; - - handle_type m_impl_handle; - offset_type m_impl_offset; - size_t m_stride = 0; - - using scalar_type = typename Traits::value_type::value_type; - - using contiguous_reference = Kokkos::Array::contiguous>; - using strided_reference = - Kokkos::Array::strided>; - - enum { - is_contiguous_reference = - (Traits::rank == 0) || (std::is_same::value) - }; - - enum { Array_N = Traits::value_type::size() }; - enum { Array_S = is_contiguous_reference ? Array_N : 1 }; - - KOKKOS_INLINE_FUNCTION - ViewMapping(const handle_type &arg_handle, const offset_type &arg_offset) - : m_impl_handle(arg_handle), - m_impl_offset(arg_offset), - m_stride(is_contiguous_reference ? 0 : arg_offset.span()) {} - - public: - //---------------------------------------- - // Domain dimensions - - static constexpr unsigned Rank = Traits::dimension::rank; - - template - KOKKOS_INLINE_FUNCTION constexpr size_t extent(const iType &r) const { - return m_impl_offset.m_dim.extent(r); - } - - static KOKKOS_INLINE_FUNCTION constexpr size_t static_extent( - const unsigned r) noexcept { - using dim_type = typename offset_type::dimension_type; - return dim_type::static_extent(r); - } - - KOKKOS_INLINE_FUNCTION constexpr typename Traits::array_layout layout() - const { - return m_impl_offset.layout(); - } - - KOKKOS_INLINE_FUNCTION constexpr size_t dimension_0() const { - return m_impl_offset.dimension_0(); - } - KOKKOS_INLINE_FUNCTION constexpr size_t dimension_1() const { - return m_impl_offset.dimension_1(); - } - KOKKOS_INLINE_FUNCTION constexpr size_t dimension_2() const { - return m_impl_offset.dimension_2(); - } - KOKKOS_INLINE_FUNCTION constexpr size_t dimension_3() const { - return m_impl_offset.dimension_3(); - } - KOKKOS_INLINE_FUNCTION constexpr size_t dimension_4() const { - return m_impl_offset.dimension_4(); - } - KOKKOS_INLINE_FUNCTION constexpr size_t dimension_5() const { - return m_impl_offset.dimension_5(); - } - KOKKOS_INLINE_FUNCTION constexpr size_t dimension_6() const { - return m_impl_offset.dimension_6(); - } - KOKKOS_INLINE_FUNCTION constexpr size_t dimension_7() const { - return m_impl_offset.dimension_7(); - } - - // Is a regular layout with uniform striding for each index. - using is_regular = typename offset_type::is_regular; - - KOKKOS_INLINE_FUNCTION constexpr size_t stride_0() const { - return m_impl_offset.stride_0(); - } - KOKKOS_INLINE_FUNCTION constexpr size_t stride_1() const { - return m_impl_offset.stride_1(); - } - KOKKOS_INLINE_FUNCTION constexpr size_t stride_2() const { - return m_impl_offset.stride_2(); - } - KOKKOS_INLINE_FUNCTION constexpr size_t stride_3() const { - return m_impl_offset.stride_3(); - } - KOKKOS_INLINE_FUNCTION constexpr size_t stride_4() const { - return m_impl_offset.stride_4(); - } - KOKKOS_INLINE_FUNCTION constexpr size_t stride_5() const { - return m_impl_offset.stride_5(); - } - KOKKOS_INLINE_FUNCTION constexpr size_t stride_6() const { - return m_impl_offset.stride_6(); - } - KOKKOS_INLINE_FUNCTION constexpr size_t stride_7() const { - return m_impl_offset.stride_7(); - } - - //---------------------------------------- - // Range span - - /** \brief Span of the mapped range */ - KOKKOS_INLINE_FUNCTION constexpr size_t span() const { - return m_impl_offset.span() * Array_N; - } - - /** \brief Is the mapped range span contiguous */ - KOKKOS_INLINE_FUNCTION constexpr bool span_is_contiguous() const { - return m_impl_offset.span_is_contiguous(); - } - - using reference_type = - std::conditional_t; - - using pointer_type = handle_type; - - /** \brief If data references are lvalue_reference than can query pointer to - * memory */ - KOKKOS_INLINE_FUNCTION constexpr pointer_type data() const { - return m_impl_handle; - } - - //---------------------------------------- - // The View class performs all rank and bounds checking before - // calling these element reference methods. - - KOKKOS_FORCEINLINE_FUNCTION - reference_type reference() const { - return reference_type(m_impl_handle + 0, Array_N, 0); - } - - template - KOKKOS_FORCEINLINE_FUNCTION reference_type reference(const I0 &i0) const { - return reference_type(m_impl_handle + m_impl_offset(i0) * Array_S, Array_N, - m_stride); - } - - template - KOKKOS_FORCEINLINE_FUNCTION reference_type reference(const I0 &i0, - const I1 &i1) const { - return reference_type(m_impl_handle + m_impl_offset(i0, i1) * Array_S, - Array_N, m_stride); - } - - template - KOKKOS_FORCEINLINE_FUNCTION reference_type reference(const I0 &i0, - const I1 &i1, - const I2 &i2) const { - return reference_type(m_impl_handle + m_impl_offset(i0, i1, i2) * Array_S, - Array_N, m_stride); - } - - template - KOKKOS_FORCEINLINE_FUNCTION reference_type - reference(const I0 &i0, const I1 &i1, const I2 &i2, const I3 &i3) const { - return reference_type( - m_impl_handle + m_impl_offset(i0, i1, i2, i3) * Array_S, Array_N, - m_stride); - } - - template - KOKKOS_FORCEINLINE_FUNCTION reference_type reference(const I0 &i0, - const I1 &i1, - const I2 &i2, - const I3 &i3, - const I4 &i4) const { - return reference_type( - m_impl_handle + m_impl_offset(i0, i1, i2, i3, i4) * Array_S, Array_N, - m_stride); - } - - template - KOKKOS_FORCEINLINE_FUNCTION reference_type - reference(const I0 &i0, const I1 &i1, const I2 &i2, const I3 &i3, - const I4 &i4, const I5 &i5) const { - return reference_type( - m_impl_handle + m_impl_offset(i0, i1, i2, i3, i4, i5) * Array_S, - Array_N, m_stride); - } - - template - KOKKOS_FORCEINLINE_FUNCTION reference_type - reference(const I0 &i0, const I1 &i1, const I2 &i2, const I3 &i3, - const I4 &i4, const I5 &i5, const I6 &i6) const { - return reference_type( - m_impl_handle + m_impl_offset(i0, i1, i2, i3, i4, i5, i6) * Array_S, - Array_N, m_stride); - } - - template - KOKKOS_FORCEINLINE_FUNCTION reference_type - reference(const I0 &i0, const I1 &i1, const I2 &i2, const I3 &i3, - const I4 &i4, const I5 &i5, const I6 &i6, const I7 &i7) const { - return reference_type( - m_impl_handle + m_impl_offset(i0, i1, i2, i3, i4, i5, i6, i7) * Array_S, - Array_N, m_stride); - } - - //---------------------------------------- - - private: - enum { MemorySpanMask = 8 - 1 /* Force alignment on 8 byte boundary */ }; - enum { MemorySpanSize = sizeof(scalar_type) }; - - public: - /** \brief Span, in bytes, of the referenced memory */ - KOKKOS_INLINE_FUNCTION constexpr size_t memory_span() const { - return (m_impl_offset.span() * Array_N * MemorySpanSize + MemorySpanMask) & - ~size_t(MemorySpanMask); - } - - //---------------------------------------- - - KOKKOS_DEFAULTED_FUNCTION ViewMapping() = default; - - //---------------------------------------- - - template - KOKKOS_INLINE_FUNCTION ViewMapping(pointer_type ptr, Args... args) - : m_impl_handle(ptr), - m_impl_offset(std::integral_constant(), args...), - m_stride(m_impl_offset.span()) {} - - //---------------------------------------- - - template - Kokkos::Impl::SharedAllocationRecord<> *allocate_shared( - Kokkos::Impl::ViewCtorProp const &arg_prop, - typename Traits::array_layout const &arg_layout, - bool execution_space_specified) { - using alloc_prop = Kokkos::Impl::ViewCtorProp; - - using execution_space = typename alloc_prop::execution_space; - using memory_space = typename Traits::memory_space; - static_assert( - SpaceAccessibility::accessible); - using functor_type = - ViewValueFunctor; - using record_type = - Kokkos::Impl::SharedAllocationRecord; - - // Query the mapping for byte-size of allocation. - using padding = std::integral_constant< - unsigned int, alloc_prop::allow_padding ? sizeof(scalar_type) : 0>; - - m_impl_offset = offset_type(padding(), arg_layout); - - const size_t alloc_size = - (m_impl_offset.span() * Array_N * MemorySpanSize + MemorySpanMask) & - ~size_t(MemorySpanMask); - const auto &alloc_name = Impl::get_property(arg_prop); - const execution_space &exec_space = - Impl::get_property(arg_prop); - const memory_space &mem_space = - Impl::get_property(arg_prop); - - // Allocate memory from the memory space and create tracking record. - record_type *const record = - execution_space_specified - ? record_type::allocate(exec_space, mem_space, alloc_name, - alloc_size) - : record_type::allocate(mem_space, alloc_name, alloc_size); - - m_impl_handle = handle_type(reinterpret_cast(record->data())); - - functor_type functor = - execution_space_specified - ? functor_type(exec_space, (pointer_type)m_impl_handle, - m_impl_offset.span() * Array_N, alloc_name) - : functor_type((pointer_type)m_impl_handle, - m_impl_offset.span() * Array_N, alloc_name); - -#if defined(KOKKOS_ENABLE_CUDA) || defined(KOKKOS_ENABLE_HIP) || \ - defined(KOKKOS_ENABLE_SYCL) || defined(KOKKOS_ENABLE_OPENMPTARGET) - if (false) { - // Make sure the destroy functor gets instantiated. - // This avoids "cudaErrorInvalidDeviceFunction"-type errors. - functor.destroy_shared_allocation(); - } -#endif - - // Only initialize if the allocation is non-zero. - // May be zero if one of the dimensions is zero. - if constexpr (alloc_prop::initialize) - if (alloc_size) { - // Assume destruction is only required when construction is requested. - // The ViewValueFunctor has both value construction and destruction - // operators. - record->m_destroy = std::move(functor); - - // Construct values - record->m_destroy.construct_shared_allocation(); - } - - return record; - } -}; - -/** \brief Assign Array to non-Array */ - -template -class ViewMapping< - DstTraits, SrcTraits, - std::enable_if_t<( - std::is_same::value && - std::is_void::value && - (std::is_same::value || - std::is_same::value || - std::is_same::value) && - std::is_same>::value && - (std::is_same::value || - std::is_same::value || - std::is_same::value))>> { - public: - // Can only convert to View::array_type - - enum { - is_assignable_data_type = - std::is_same::value && - (DstTraits::rank == SrcTraits::rank + 1) - }; - enum { - is_assignable = - std::is_same::value && - std::is_same::value - }; - - using TrackType = Kokkos::Impl::SharedAllocationTracker; - using DstType = ViewMapping; - using SrcType = ViewMapping>; - - KOKKOS_INLINE_FUNCTION - static void assign(DstType &dst, const SrcType &src, - const TrackType & /*src_track*/) { - static_assert(is_assignable, "Can only convert to array_type"); - - using dst_offset_type = typename DstType::offset_type; - - // Array dimension becomes the last dimension. - // Arguments beyond the destination rank are ignored. - if (src.span_is_contiguous()) { // not padded - dst.m_impl_offset = dst_offset_type( - std::integral_constant(), - typename DstTraits::array_layout( - (0 < SrcType::Rank ? src.dimension_0() - : SrcTraits::value_type::size()), - (1 < SrcType::Rank ? src.dimension_1() - : SrcTraits::value_type::size()), - (2 < SrcType::Rank ? src.dimension_2() - : SrcTraits::value_type::size()), - (3 < SrcType::Rank ? src.dimension_3() - : SrcTraits::value_type::size()), - (4 < SrcType::Rank ? src.dimension_4() - : SrcTraits::value_type::size()), - (5 < SrcType::Rank ? src.dimension_5() - : SrcTraits::value_type::size()), - (6 < SrcType::Rank ? src.dimension_6() - : SrcTraits::value_type::size()), - (7 < SrcType::Rank ? src.dimension_7() - : SrcTraits::value_type::size()))); - } else { // is padded - using padded = std::integral_constant< - unsigned int, sizeof(typename SrcTraits::value_type::value_type)>; - - dst.m_impl_offset = dst_offset_type( - padded(), typename DstTraits::array_layout( - (0 < SrcType::Rank ? src.dimension_0() - : SrcTraits::value_type::size()), - (1 < SrcType::Rank ? src.dimension_1() - : SrcTraits::value_type::size()), - (2 < SrcType::Rank ? src.dimension_2() - : SrcTraits::value_type::size()), - (3 < SrcType::Rank ? src.dimension_3() - : SrcTraits::value_type::size()), - (4 < SrcType::Rank ? src.dimension_4() - : SrcTraits::value_type::size()), - (5 < SrcType::Rank ? src.dimension_5() - : SrcTraits::value_type::size()), - (6 < SrcType::Rank ? src.dimension_6() - : SrcTraits::value_type::size()), - (7 < SrcType::Rank ? src.dimension_7() - : SrcTraits::value_type::size()))); - } - - dst.m_impl_handle = src.m_impl_handle; - } -}; - -//---------------------------------------------------------------------------- -//---------------------------------------------------------------------------- - -template -class ViewMapping< - std::enable_if_t<( - std::is_same>::value && - (std::is_same::value || - std::is_same::value || - std::is_same::value))>, - SrcTraits, Args...> { - private: - static_assert(SrcTraits::rank == sizeof...(Args)); - - enum : bool { - R0 = is_integral_extent<0, Args...>::value, - R1 = is_integral_extent<1, Args...>::value, - R2 = is_integral_extent<2, Args...>::value, - R3 = is_integral_extent<3, Args...>::value, - R4 = is_integral_extent<4, Args...>::value, - R5 = is_integral_extent<5, Args...>::value, - R6 = is_integral_extent<6, Args...>::value, - R7 = is_integral_extent<7, Args...>::value - }; - - enum { - rank = unsigned(R0) + unsigned(R1) + unsigned(R2) + unsigned(R3) + - unsigned(R4) + unsigned(R5) + unsigned(R6) + unsigned(R7) - }; - - // Whether right-most rank is a range. - enum { - R0_rev = - 0 == SrcTraits::rank - ? false - : (1 == SrcTraits::rank - ? R0 - : (2 == SrcTraits::rank - ? R1 - : (3 == SrcTraits::rank - ? R2 - : (4 == SrcTraits::rank - ? R3 - : (5 == SrcTraits::rank - ? R4 - : (6 == SrcTraits::rank - ? R5 - : (7 == SrcTraits::rank - ? R6 - : R7))))))) - }; - - // Subview's layout - using array_layout = - std::conditional_t<((rank == 0) || - (rank <= 2 && R0 && - std::is_same::value) || - (rank <= 2 && R0_rev && - std::is_same::value)), - typename SrcTraits::array_layout, - Kokkos::LayoutStride>; - - using value_type = typename SrcTraits::value_type; - - using data_type = std::conditional_t< - rank == 0, value_type, - std::conditional_t< - rank == 1, value_type *, - std::conditional_t< - rank == 2, value_type **, - std::conditional_t< - rank == 3, value_type ***, - std::conditional_t< - rank == 4, value_type ****, - std::conditional_t< - rank == 5, value_type *****, - std::conditional_t< - rank == 6, value_type ******, - std::conditional_t>>>>>>>; - - public: - using traits_type = Kokkos::ViewTraits; - - using type = - Kokkos::View; - - KOKKOS_INLINE_FUNCTION - static void assign(ViewMapping &dst, - ViewMapping const &src, Args... args) { - using DstType = ViewMapping; - - using dst_offset_type = typename DstType::offset_type; - using dst_handle_type = typename DstType::handle_type; - - const SubviewExtents extents(src.m_impl_offset.m_dim, - args...); - - dst.m_impl_offset = dst_offset_type(src.m_impl_offset, extents); - dst.m_impl_handle = dst_handle_type( - src.m_impl_handle + - src.m_impl_offset(extents.domain_offset(0), extents.domain_offset(1), - extents.domain_offset(2), extents.domain_offset(3), - extents.domain_offset(4), extents.domain_offset(5), - extents.domain_offset(6), extents.domain_offset(7))); - } -}; - -} // namespace Impl -} // namespace Kokkos - -//---------------------------------------------------------------------------- -//---------------------------------------------------------------------------- - -#endif /* #ifndef KOKKOS_EXPERIMENTAL_VIEW_ARRAY_MAPPING_HPP */ diff --git a/lib/kokkos/core/src/impl/Kokkos_ViewLayoutTiled.hpp b/lib/kokkos/core/src/impl/Kokkos_ViewLayoutTiled.hpp deleted file mode 100644 index 957717f973..0000000000 --- a/lib/kokkos/core/src/impl/Kokkos_ViewLayoutTiled.hpp +++ /dev/null @@ -1,1425 +0,0 @@ -//@HEADER -// ************************************************************************ -// -// Kokkos v. 4.0 -// Copyright (2022) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Part of Kokkos, under the Apache License v2.0 with LLVM Exceptions. -// See https://kokkos.org/LICENSE for license information. -// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception -// -//@HEADER - -#ifndef KOKKOS_EXPERIMENTAL_VIEWLAYOUTTILE_HPP -#define KOKKOS_EXPERIMENTAL_VIEWLAYOUTTILE_HPP - -#include -#include - -//---------------------------------------------------------------------------- -//---------------------------------------------------------------------------- - -namespace Kokkos { - -// View offset and mapping for tiled view's - -template -struct is_array_layout> - : public std::true_type {}; - -template -struct is_array_layout> - : public std::true_type {}; - -template -struct is_array_layout> - : public std::true_type {}; - -template -struct is_array_layout> - : public std::true_type {}; - -template -struct is_array_layout> - : public std::true_type {}; - -template -struct is_array_layout> - : public std::true_type {}; - -template -struct is_array_layout< - Kokkos::Experimental::LayoutTiled> - : public std::true_type {}; - -template -struct is_array_layout_tiled : public std::false_type {}; - -template -struct is_array_layout_tiled> : public std::true_type { -}; // Last template parameter "true" meaning this currently only supports - // powers-of-two - -namespace Impl { - -template -struct ViewOffset< - Dimension, Layout, - std::enable_if_t<((Dimension::rank <= 8) && (Dimension::rank >= 2) && - is_array_layout::value && - is_array_layout_tiled::value)>> { - public: - static constexpr Kokkos::Iterate outer_pattern = Layout::outer_pattern; - static constexpr Kokkos::Iterate inner_pattern = Layout::inner_pattern; - - static constexpr int VORank = Dimension::rank; - - static constexpr unsigned SHIFT_0 = - Kokkos::Impl::integral_power_of_two(Layout::N0); - static constexpr unsigned SHIFT_1 = - Kokkos::Impl::integral_power_of_two(Layout::N1); - static constexpr unsigned SHIFT_2 = - Kokkos::Impl::integral_power_of_two(Layout::N2); - static constexpr unsigned SHIFT_3 = - Kokkos::Impl::integral_power_of_two(Layout::N3); - static constexpr unsigned SHIFT_4 = - Kokkos::Impl::integral_power_of_two(Layout::N4); - static constexpr unsigned SHIFT_5 = - Kokkos::Impl::integral_power_of_two(Layout::N5); - static constexpr unsigned SHIFT_6 = - Kokkos::Impl::integral_power_of_two(Layout::N6); - static constexpr unsigned SHIFT_7 = - Kokkos::Impl::integral_power_of_two(Layout::N7); - static constexpr int MASK_0 = Layout::N0 - 1; - static constexpr int MASK_1 = Layout::N1 - 1; - static constexpr int MASK_2 = Layout::N2 - 1; - static constexpr int MASK_3 = Layout::N3 - 1; - static constexpr int MASK_4 = Layout::N4 - 1; - static constexpr int MASK_5 = Layout::N5 - 1; - static constexpr int MASK_6 = Layout::N6 - 1; - static constexpr int MASK_7 = Layout::N7 - 1; - - static constexpr unsigned SHIFT_2T = SHIFT_0 + SHIFT_1; - static constexpr unsigned SHIFT_3T = SHIFT_0 + SHIFT_1 + SHIFT_2; - static constexpr unsigned SHIFT_4T = SHIFT_0 + SHIFT_1 + SHIFT_2 + SHIFT_3; - static constexpr unsigned SHIFT_5T = - SHIFT_0 + SHIFT_1 + SHIFT_2 + SHIFT_3 + SHIFT_4; - static constexpr unsigned SHIFT_6T = - SHIFT_0 + SHIFT_1 + SHIFT_2 + SHIFT_3 + SHIFT_4 + SHIFT_5; - static constexpr unsigned SHIFT_7T = - SHIFT_0 + SHIFT_1 + SHIFT_2 + SHIFT_3 + SHIFT_4 + SHIFT_5 + SHIFT_6; - static constexpr unsigned SHIFT_8T = SHIFT_0 + SHIFT_1 + SHIFT_2 + SHIFT_3 + - SHIFT_4 + SHIFT_5 + SHIFT_6 + SHIFT_7; - - // Is an irregular layout that does not have uniform striding for each index. - using is_mapping_plugin = std::true_type; - using is_regular = std::false_type; - - using size_type = size_t; - using dimension_type = Dimension; - using array_layout = Layout; - - dimension_type m_dim; - size_type m_tile_N0; // Num tiles dim 0 - size_type m_tile_N1; - size_type m_tile_N2; - size_type m_tile_N3; - size_type m_tile_N4; - size_type m_tile_N5; - size_type m_tile_N6; - size_type m_tile_N7; - - //---------------------------------------- - -#define KOKKOS_IMPL_DEBUG_OUTPUT_CHECK 0 - - // Rank 2 - template - KOKKOS_INLINE_FUNCTION size_type operator()(I0 const& i0, - I1 const& i1) const { - auto tile_offset = - (outer_pattern == (Kokkos::Iterate::Left)) - ? (((i0 >> SHIFT_0) + m_tile_N0 * ((i1 >> SHIFT_1))) << SHIFT_2T) - : (((m_tile_N1 * (i0 >> SHIFT_0) + (i1 >> SHIFT_1))) << SHIFT_2T); - // ( num_tiles[1] * ti0 + ti1 ) * FTD - - auto local_offset = (inner_pattern == (Kokkos::Iterate::Left)) - ? ((i0 & MASK_0) + ((i1 & MASK_1) << SHIFT_0)) - : (((i0 & MASK_0) << SHIFT_1) + (i1 & MASK_1)); - // ( tile_dim[1] * li0 + li1 ) - -#if KOKKOS_IMPL_DEBUG_OUTPUT_CHECK - std::cout << "Am I Outer Left? " - << (outer_pattern == (Kokkos::Iterate::Left)) << std::endl; - std::cout << "Am I Inner Left? " - << (inner_pattern == (Kokkos::Iterate::Left)) << std::endl; - std::cout << "i0 = " << i0 << " i1 = " << i1 - << "\ntilei0 = " << (i0 >> SHIFT_0) - << " tilei1 = " << (i1 >> SHIFT_1) - << "locali0 = " << (i0 & MASK_0) - << "\nlocali1 = " << (i1 & MASK_1) << std::endl; -#endif - - return tile_offset + local_offset; - } - - // Rank 3 - template - KOKKOS_INLINE_FUNCTION size_type operator()(I0 const& i0, I1 const& i1, - I2 const& i2) const { - auto tile_offset = - (outer_pattern == Kokkos::Iterate::Left) - ? (((i0 >> SHIFT_0) + - m_tile_N0 * ((i1 >> SHIFT_1) + m_tile_N1 * (i2 >> SHIFT_2))) - << SHIFT_3T) - : ((m_tile_N2 * (m_tile_N1 * (i0 >> SHIFT_0) + (i1 >> SHIFT_1)) + - (i2 >> SHIFT_2)) - << SHIFT_3T); - - auto local_offset = (inner_pattern == Kokkos::Iterate::Left) - ? ((i0 & MASK_0) + ((i1 & MASK_1) << SHIFT_0) + - ((i2 & MASK_2) << (SHIFT_0 + SHIFT_1))) - : (((i0 & MASK_0) << (SHIFT_2 + SHIFT_1)) + - ((i1 & MASK_1) << (SHIFT_2)) + (i2 & MASK_2)); - -#if KOKKOS_IMPL_DEBUG_OUTPUT_CHECK - std::cout << "Am I Outer Left? " - << (outer_pattern == (Kokkos::Iterate::Left)) << std::endl; - std::cout << "Am I Inner Left? " - << (inner_pattern == (Kokkos::Iterate::Left)) << std::endl; - std::cout << "i0 = " << i0 << " i1 = " << i1 << " i2 = " << i2 - << "\ntilei0 = " << (i0 >> SHIFT_0) - << " tilei1 = " << (i1 >> SHIFT_1) - << " tilei2 = " << (i2 >> SHIFT_2) - << "\nlocali0 = " << (i0 & MASK_0) - << "locali1 = " << (i1 & MASK_1) << "locali2 = " << (i2 & MASK_2) - << std::endl; -#endif - - return tile_offset + local_offset; - } - - // Rank 4 - template - KOKKOS_INLINE_FUNCTION size_type operator()(I0 const& i0, I1 const& i1, - I2 const& i2, - I3 const& i3) const { - auto tile_offset = - (outer_pattern == Kokkos::Iterate::Left) - ? (((i0 >> SHIFT_0) + - m_tile_N0 * ((i1 >> SHIFT_1) + - m_tile_N1 * ((i2 >> SHIFT_2) + - m_tile_N2 * (i3 >> SHIFT_3)))) - << SHIFT_4T) - : ((m_tile_N3 * (m_tile_N2 * (m_tile_N1 * (i0 >> SHIFT_0) + - (i1 >> SHIFT_1)) + - (i2 >> SHIFT_2)) + - (i3 >> SHIFT_3)) - << SHIFT_4T); - - auto local_offset = - (inner_pattern == Kokkos::Iterate::Left) - ? ((i0 & MASK_0) + ((i1 & MASK_1) << SHIFT_0) + - ((i2 & MASK_2) << (SHIFT_0 + SHIFT_1)) + - ((i3 & MASK_3) << (SHIFT_0 + SHIFT_1 + SHIFT_2))) - : (((i0 & MASK_0) << (SHIFT_3 + SHIFT_2 + SHIFT_1)) + - ((i1 & MASK_1) << (SHIFT_3 + SHIFT_2)) + - ((i2 & MASK_2) << (SHIFT_3)) + (i3 & MASK_3)); - - return tile_offset + local_offset; - } - - // Rank 5 - template - KOKKOS_INLINE_FUNCTION size_type operator()(I0 const& i0, I1 const& i1, - I2 const& i2, I3 const& i3, - I4 const& i4) const { - auto tile_offset = - (outer_pattern == Kokkos::Iterate::Left) - ? (((i0 >> SHIFT_0) + - m_tile_N0 * - ((i1 >> SHIFT_1) + - m_tile_N1 * ((i2 >> SHIFT_2) + - m_tile_N2 * ((i3 >> SHIFT_3) + - m_tile_N3 * (i4 >> SHIFT_4))))) - << SHIFT_5T) - : ((m_tile_N4 * - (m_tile_N3 * (m_tile_N2 * (m_tile_N1 * (i0 >> SHIFT_0) + - (i1 >> SHIFT_1)) + - (i2 >> SHIFT_2)) + - (i3 >> SHIFT_3)) + - (i4 >> SHIFT_4)) - << SHIFT_5T); - - auto local_offset = - (inner_pattern == Kokkos::Iterate::Left) - ? ((i0 & MASK_0) + ((i1 & MASK_1) << SHIFT_0) + - ((i2 & MASK_2) << (SHIFT_0 + SHIFT_1)) + - ((i3 & MASK_3) << (SHIFT_0 + SHIFT_1 + SHIFT_2)) + - ((i4 & MASK_4) << (SHIFT_0 + SHIFT_1 + SHIFT_2 + SHIFT_3))) - : (((i0 & MASK_0) << (SHIFT_4 + SHIFT_3 + SHIFT_2 + SHIFT_1)) + - ((i1 & MASK_1) << (SHIFT_4 + SHIFT_3 + SHIFT_2)) + - ((i2 & MASK_2) << (SHIFT_4 + SHIFT_3)) + - ((i3 & MASK_3) << (SHIFT_4)) + (i4 & MASK_4)); - - return tile_offset + local_offset; - } - - // Rank 6 - template - KOKKOS_INLINE_FUNCTION size_type operator()(I0 const& i0, I1 const& i1, - I2 const& i2, I3 const& i3, - I4 const& i4, - I5 const& i5) const { - auto tile_offset = - (outer_pattern == Kokkos::Iterate::Left) - ? (((i0 >> SHIFT_0) + - m_tile_N0 * - ((i1 >> SHIFT_1) + - m_tile_N1 * - ((i2 >> SHIFT_2) + - m_tile_N2 * - ((i3 >> SHIFT_3) + - m_tile_N3 * ((i4 >> SHIFT_4) + - m_tile_N4 * (i5 >> SHIFT_5)))))) - << SHIFT_6T) - : ((m_tile_N5 * - (m_tile_N4 * - (m_tile_N3 * - (m_tile_N2 * (m_tile_N1 * (i0 >> SHIFT_0) + - (i1 >> SHIFT_1)) + - (i2 >> SHIFT_2)) + - (i3 >> SHIFT_3)) + - (i4 >> SHIFT_4)) + - (i5 >> SHIFT_5)) - << SHIFT_6T); - - auto local_offset = - (inner_pattern == Kokkos::Iterate::Left) - ? ((i0 & MASK_0) + ((i1 & MASK_1) << SHIFT_0) + - ((i2 & MASK_2) << (SHIFT_0 + SHIFT_1)) + - ((i3 & MASK_3) << (SHIFT_0 + SHIFT_1 + SHIFT_2)) + - ((i4 & MASK_4) << (SHIFT_0 + SHIFT_1 + SHIFT_2 + SHIFT_3)) + - ((i5 & MASK_5) - << (SHIFT_0 + SHIFT_1 + SHIFT_2 + SHIFT_3 + SHIFT_4))) - : (((i0 & MASK_0) - << (SHIFT_5 + SHIFT_4 + SHIFT_3 + SHIFT_2 + SHIFT_1)) + - ((i1 & MASK_1) << (SHIFT_5 + SHIFT_4 + SHIFT_3 + SHIFT_2)) + - ((i2 & MASK_2) << (SHIFT_5 + SHIFT_4 + SHIFT_3)) + - ((i3 & MASK_3) << (SHIFT_5 + SHIFT_4)) + - ((i4 & MASK_4) << (SHIFT_5)) + (i5 & MASK_5)); - - return tile_offset + local_offset; - } - - // Rank 7 - template - KOKKOS_INLINE_FUNCTION size_type operator()(I0 const& i0, I1 const& i1, - I2 const& i2, I3 const& i3, - I4 const& i4, I5 const& i5, - I6 const& i6) const { - auto tile_offset = - (outer_pattern == Kokkos::Iterate::Left) - ? (((i0 >> SHIFT_0) + - m_tile_N0 * - ((i1 >> SHIFT_1) + - m_tile_N1 * - ((i2 >> SHIFT_2) + - m_tile_N2 * - ((i3 >> SHIFT_3) + - m_tile_N3 * - ((i4 >> SHIFT_4) + - m_tile_N4 * - ((i5 >> SHIFT_5) + - m_tile_N5 * (i6 >> SHIFT_6))))))) - << SHIFT_7T) - : ((m_tile_N6 * - (m_tile_N5 * - (m_tile_N4 * - (m_tile_N3 * - (m_tile_N2 * (m_tile_N1 * (i0 >> SHIFT_0) + - (i1 >> SHIFT_1)) + - (i2 >> SHIFT_2)) + - (i3 >> SHIFT_3)) + - (i4 >> SHIFT_4)) + - (i5 >> SHIFT_5)) + - (i6 >> SHIFT_6)) - << SHIFT_7T); - - auto local_offset = - (inner_pattern == Kokkos::Iterate::Left) - ? ((i0 & MASK_0) + ((i1 & MASK_1) << SHIFT_0) + - ((i2 & MASK_2) << (SHIFT_0 + SHIFT_1)) + - ((i3 & MASK_3) << (SHIFT_0 + SHIFT_1 + SHIFT_2)) + - ((i4 & MASK_4) << (SHIFT_0 + SHIFT_1 + SHIFT_2 + SHIFT_3)) + - ((i5 & MASK_5) - << (SHIFT_0 + SHIFT_1 + SHIFT_2 + SHIFT_3 + SHIFT_4)) + - ((i6 & MASK_6) - << (SHIFT_0 + SHIFT_1 + SHIFT_2 + SHIFT_3 + SHIFT_4 + SHIFT_5))) - : (((i0 & MASK_0) << (SHIFT_6 + SHIFT_5 + SHIFT_4 + SHIFT_3 + - SHIFT_2 + SHIFT_1)) + - ((i1 & MASK_1) - << (SHIFT_6 + SHIFT_5 + SHIFT_4 + SHIFT_3 + SHIFT_2)) + - ((i2 & MASK_2) << (SHIFT_6 + SHIFT_5 + SHIFT_4 + SHIFT_3)) + - ((i3 & MASK_3) << (SHIFT_6 + SHIFT_5 + SHIFT_4)) + - ((i4 & MASK_4) << (SHIFT_6 + SHIFT_5)) + - ((i5 & MASK_5) << (SHIFT_6)) + (i6 & MASK_6)); - - return tile_offset + local_offset; - } - - // Rank 8 - template - KOKKOS_INLINE_FUNCTION size_type operator()(I0 const& i0, I1 const& i1, - I2 const& i2, I3 const& i3, - I4 const& i4, I5 const& i5, - I6 const& i6, - I7 const& i7) const { - auto tile_offset = - (outer_pattern == Kokkos::Iterate::Left) - ? (((i0 >> SHIFT_0) + - m_tile_N0 * - ((i1 >> SHIFT_1) + - m_tile_N1 * - ((i2 >> SHIFT_2) + - m_tile_N2 * - ((i3 >> SHIFT_3) + - m_tile_N3 * - ((i4 >> SHIFT_4) + - m_tile_N4 * - ((i5 >> SHIFT_5) + - m_tile_N5 * - ((i6 >> SHIFT_6) + - m_tile_N6 * (i7 >> SHIFT_7)))))))) - << SHIFT_8T) - : ((m_tile_N7 * - (m_tile_N6 * - (m_tile_N5 * - (m_tile_N4 * - (m_tile_N3 * - (m_tile_N2 * - (m_tile_N1 * (i0 >> SHIFT_0) + - (i1 >> SHIFT_1)) + - (i2 >> SHIFT_2)) + - (i3 >> SHIFT_3)) + - (i4 >> SHIFT_4)) + - (i5 >> SHIFT_5)) + - (i6 >> SHIFT_6)) + - (i7 >> SHIFT_7)) - << SHIFT_8T); - - auto local_offset = - (inner_pattern == Kokkos::Iterate::Left) - ? ((i0 & MASK_0) + ((i1 & MASK_1) << SHIFT_0) + - ((i2 & MASK_2) << (SHIFT_0 + SHIFT_1)) + - ((i3 & MASK_3) << (SHIFT_0 + SHIFT_1 + SHIFT_2)) + - ((i4 & MASK_4) << (SHIFT_0 + SHIFT_1 + SHIFT_2 + SHIFT_3)) + - ((i5 & MASK_5) - << (SHIFT_0 + SHIFT_1 + SHIFT_2 + SHIFT_3 + SHIFT_4)) + - ((i6 & MASK_6) << (SHIFT_0 + SHIFT_1 + SHIFT_2 + SHIFT_3 + - SHIFT_4 + SHIFT_5)) + - ((i7 & MASK_7) << (SHIFT_0 + SHIFT_1 + SHIFT_2 + SHIFT_3 + - SHIFT_4 + SHIFT_5 + SHIFT_6))) - : (((i0 & MASK_0) << (SHIFT_7 + SHIFT_6 + SHIFT_5 + SHIFT_4 + - SHIFT_3 + SHIFT_2 + SHIFT_1)) + - ((i1 & MASK_1) << (SHIFT_7 + SHIFT_6 + SHIFT_5 + SHIFT_4 + - SHIFT_3 + SHIFT_2)) + - ((i2 & MASK_2) - << (SHIFT_7 + SHIFT_6 + SHIFT_5 + SHIFT_4 + SHIFT_3)) + - ((i3 & MASK_3) << (SHIFT_7 + SHIFT_6 + SHIFT_5 + SHIFT_4)) + - ((i4 & MASK_4) << (SHIFT_7 + SHIFT_6 + SHIFT_5)) + - ((i5 & MASK_5) << (SHIFT_7 + SHIFT_6)) + - ((i6 & MASK_6) << (SHIFT_7)) + (i7 & MASK_7)); - - return tile_offset + local_offset; - } - - //---------------------------------------- - - KOKKOS_INLINE_FUNCTION constexpr array_layout layout() const { - return array_layout((VORank > 0 ? m_dim.N0 : KOKKOS_INVALID_INDEX), - (VORank > 1 ? m_dim.N1 : KOKKOS_INVALID_INDEX), - (VORank > 2 ? m_dim.N2 : KOKKOS_INVALID_INDEX), - (VORank > 3 ? m_dim.N3 : KOKKOS_INVALID_INDEX), - (VORank > 4 ? m_dim.N4 : KOKKOS_INVALID_INDEX), - (VORank > 5 ? m_dim.N5 : KOKKOS_INVALID_INDEX), - (VORank > 6 ? m_dim.N6 : KOKKOS_INVALID_INDEX), - (VORank > 7 ? m_dim.N7 : KOKKOS_INVALID_INDEX)); - } - - KOKKOS_INLINE_FUNCTION constexpr size_type dimension_0() const { - return m_dim.N0; - } - KOKKOS_INLINE_FUNCTION constexpr size_type dimension_1() const { - return m_dim.N1; - } - KOKKOS_INLINE_FUNCTION constexpr size_type dimension_2() const { - return m_dim.N2; - } - KOKKOS_INLINE_FUNCTION constexpr size_type dimension_3() const { - return m_dim.N3; - } - KOKKOS_INLINE_FUNCTION constexpr size_type dimension_4() const { - return m_dim.N4; - } - KOKKOS_INLINE_FUNCTION constexpr size_type dimension_5() const { - return m_dim.N5; - } - KOKKOS_INLINE_FUNCTION constexpr size_type dimension_6() const { - return m_dim.N6; - } - KOKKOS_INLINE_FUNCTION constexpr size_type dimension_7() const { - return m_dim.N7; - } - - KOKKOS_INLINE_FUNCTION constexpr size_type size() const { - return m_dim.N0 * m_dim.N1 * m_dim.N2 * m_dim.N3 * m_dim.N4 * m_dim.N5 * - m_dim.N6 * m_dim.N7; - } - - // Strides are meaningless due to irregularity - KOKKOS_INLINE_FUNCTION constexpr size_type stride_0() const { return 0; } - KOKKOS_INLINE_FUNCTION constexpr size_type stride_1() const { return 0; } - KOKKOS_INLINE_FUNCTION constexpr size_type stride_2() const { return 0; } - KOKKOS_INLINE_FUNCTION constexpr size_type stride_3() const { return 0; } - KOKKOS_INLINE_FUNCTION constexpr size_type stride_4() const { return 0; } - KOKKOS_INLINE_FUNCTION constexpr size_type stride_5() const { return 0; } - KOKKOS_INLINE_FUNCTION constexpr size_type stride_6() const { return 0; } - KOKKOS_INLINE_FUNCTION constexpr size_type stride_7() const { return 0; } - - // Stride with [ rank ] value is the total length - template - KOKKOS_INLINE_FUNCTION void stride(iType* const s) const { - s[0] = 0; - if (0 < dimension_type::rank) { - s[1] = 0; - } - if (1 < dimension_type::rank) { - s[2] = 0; - } - if (2 < dimension_type::rank) { - s[3] = 0; - } - if (3 < dimension_type::rank) { - s[4] = 0; - } - if (4 < dimension_type::rank) { - s[5] = 0; - } - if (5 < dimension_type::rank) { - s[6] = 0; - } - if (6 < dimension_type::rank) { - s[7] = 0; - } - if (7 < dimension_type::rank) { - s[8] = 0; - } - } - - KOKKOS_INLINE_FUNCTION constexpr size_type span() const { - // Rank2: ( NumTile0 * ( NumTile1 ) ) * TileSize, etc - return (VORank == 2) - ? (m_tile_N0 * m_tile_N1) << SHIFT_2T - : (VORank == 3) - ? (m_tile_N0 * m_tile_N1 * m_tile_N2) << SHIFT_3T - : (VORank == 4) - ? (m_tile_N0 * m_tile_N1 * m_tile_N2 * m_tile_N3) - << SHIFT_4T - : (VORank == 5) - ? (m_tile_N0 * m_tile_N1 * m_tile_N2 * - m_tile_N3 * m_tile_N4) - << SHIFT_5T - : (VORank == 6) - ? (m_tile_N0 * m_tile_N1 * m_tile_N2 * - m_tile_N3 * m_tile_N4 * m_tile_N5) - << SHIFT_6T - : (VORank == 7) - ? (m_tile_N0 * m_tile_N1 * - m_tile_N2 * m_tile_N3 * - m_tile_N4 * m_tile_N5 * - m_tile_N6) - << SHIFT_7T - : (m_tile_N0 * m_tile_N1 * - m_tile_N2 * m_tile_N3 * - m_tile_N4 * m_tile_N5 * - m_tile_N6 * m_tile_N7) - << SHIFT_8T; - } - - KOKKOS_INLINE_FUNCTION constexpr bool span_is_contiguous() const { - return true; - } - - //---------------------------------------- -#ifdef KOKKOS_IMPL_WINDOWS_CUDA - KOKKOS_FUNCTION ViewOffset() {} - KOKKOS_FUNCTION ViewOffset(const ViewOffset& src) { - m_dim = src.m_dim; - m_tile_N0 = src.m_tile_N0; - m_tile_N1 = src.m_tile_N1; - m_tile_N2 = src.m_tile_N2; - m_tile_N3 = src.m_tile_N3; - m_tile_N4 = src.m_tile_N4; - m_tile_N5 = src.m_tile_N5; - m_tile_N6 = src.m_tile_N6; - m_tile_N7 = src.m_tile_N7; - } - KOKKOS_FUNCTION ViewOffset& operator=(const ViewOffset& src) { - m_dim = src.m_dim; - m_tile_N0 = src.m_tile_N0; - m_tile_N1 = src.m_tile_N1; - m_tile_N2 = src.m_tile_N2; - m_tile_N3 = src.m_tile_N3; - m_tile_N4 = src.m_tile_N4; - m_tile_N5 = src.m_tile_N5; - m_tile_N6 = src.m_tile_N6; - m_tile_N7 = src.m_tile_N7; - return *this; - } -#else - KOKKOS_DEFAULTED_FUNCTION ~ViewOffset() = default; - KOKKOS_DEFAULTED_FUNCTION ViewOffset() = default; - KOKKOS_DEFAULTED_FUNCTION ViewOffset(const ViewOffset&) = default; - KOKKOS_DEFAULTED_FUNCTION ViewOffset& operator=(const ViewOffset&) = default; -#endif - - template - KOKKOS_INLINE_FUNCTION constexpr ViewOffset( - std::integral_constant const&, - array_layout const arg_layout) - : m_dim(arg_layout.dimension[0], arg_layout.dimension[1], - arg_layout.dimension[2], arg_layout.dimension[3], - arg_layout.dimension[4], arg_layout.dimension[5], - arg_layout.dimension[6], arg_layout.dimension[7]), - m_tile_N0((arg_layout.dimension[0] + MASK_0) >> - SHIFT_0 /* number of tiles in first dimension */), - m_tile_N1((arg_layout.dimension[1] + MASK_1) >> SHIFT_1), - m_tile_N2((VORank > 2) ? (arg_layout.dimension[2] + MASK_2) >> SHIFT_2 - : 0), - m_tile_N3((VORank > 3) ? (arg_layout.dimension[3] + MASK_3) >> SHIFT_3 - : 0), - m_tile_N4((VORank > 4) ? (arg_layout.dimension[4] + MASK_4) >> SHIFT_4 - : 0), - m_tile_N5((VORank > 5) ? (arg_layout.dimension[5] + MASK_5) >> SHIFT_5 - : 0), - m_tile_N6((VORank > 6) ? (arg_layout.dimension[6] + MASK_6) >> SHIFT_6 - : 0), - m_tile_N7((VORank > 7) ? (arg_layout.dimension[7] + MASK_7) >> SHIFT_7 - : 0) {} -}; - -// FIXME Remove the out-of-class definitions when we require C++17 -#define KOKKOS_ITERATE_VIEW_OFFSET_ENABLE \ - std::enable_if_t<((Dimension::rank <= 8) && (Dimension::rank >= 2) && \ - is_array_layout::value && \ - is_array_layout_tiled::value)> -template -constexpr Kokkos::Iterate ViewOffset< - Dimension, Layout, KOKKOS_ITERATE_VIEW_OFFSET_ENABLE>::outer_pattern; -template -constexpr Kokkos::Iterate ViewOffset< - Dimension, Layout, KOKKOS_ITERATE_VIEW_OFFSET_ENABLE>::inner_pattern; -template -constexpr int - ViewOffset::VORank; -template -constexpr unsigned - ViewOffset::SHIFT_0; -template -constexpr unsigned - ViewOffset::SHIFT_1; -template -constexpr unsigned - ViewOffset::SHIFT_2; -template -constexpr unsigned - ViewOffset::SHIFT_3; -template -constexpr unsigned - ViewOffset::SHIFT_4; -template -constexpr unsigned - ViewOffset::SHIFT_5; -template -constexpr unsigned - ViewOffset::SHIFT_6; -template -constexpr unsigned - ViewOffset::SHIFT_7; -template -constexpr int - ViewOffset::MASK_0; -template -constexpr int - ViewOffset::MASK_1; -template -constexpr int - ViewOffset::MASK_2; -template -constexpr int - ViewOffset::MASK_3; -template -constexpr int - ViewOffset::MASK_4; -template -constexpr int - ViewOffset::MASK_5; -template -constexpr int - ViewOffset::MASK_6; -template -constexpr int - ViewOffset::MASK_7; -template -constexpr unsigned - ViewOffset::SHIFT_2T; -template -constexpr unsigned - ViewOffset::SHIFT_3T; -template -constexpr unsigned - ViewOffset::SHIFT_4T; -template -constexpr unsigned - ViewOffset::SHIFT_5T; -template -constexpr unsigned - ViewOffset::SHIFT_6T; -template -constexpr unsigned - ViewOffset::SHIFT_7T; -template -constexpr unsigned - ViewOffset::SHIFT_8T; -#undef KOKKOS_ITERATE_VIEW_OFFSET_ENABLE - -//---------------------------------------- - -// ViewMapping assign method needed in order to return a 'subview' tile as a -// proper View The outer iteration pattern determines the mapping of the pointer -// offset to the beginning of requested tile The inner iteration pattern is -// needed for the layout of the tile's View to be returned Rank 2 -template -class ViewMapping // void - , - Kokkos::ViewTraits< - T**, - Kokkos::Experimental::LayoutTiled< - OuterP, InnerP, N0, N1, N2, N3, N4, N5, N6, N7, true>, - P...>, - Kokkos::Experimental::LayoutTiled, - iType0, iType1> { - public: - using src_layout = - Kokkos::Experimental::LayoutTiled; - using src_traits = Kokkos::ViewTraits; - - static constexpr bool is_outer_left = (OuterP == Kokkos::Iterate::Left); - static constexpr bool is_inner_left = (InnerP == Kokkos::Iterate::Left); - using array_layout = std::conditional_t; - using traits = Kokkos::ViewTraits; - using type = Kokkos::View; - - KOKKOS_INLINE_FUNCTION static void assign( - ViewMapping& dst, const ViewMapping& src, - const src_layout&, const iType0 i_tile0, const iType1 i_tile1) { - using dst_map_type = ViewMapping; - using src_map_type = ViewMapping; - using dst_handle_type = typename dst_map_type::handle_type; - using dst_offset_type = typename dst_map_type::offset_type; - using src_offset_type = typename src_map_type::offset_type; - - dst = dst_map_type( - dst_handle_type( - src.m_impl_handle + - (is_outer_left ? ((i_tile0 + src.m_impl_offset.m_tile_N0 * i_tile1) - << src_offset_type::SHIFT_2T) - : ((src.m_impl_offset.m_tile_N1 * i_tile0 + i_tile1) - << src_offset_type::SHIFT_2T)) // offset to start - // of the tile - ), - dst_offset_type()); - } -}; - -// Rank 3 -template -class ViewMapping // void - , - Kokkos::ViewTraits< - T***, - Kokkos::Experimental::LayoutTiled< - OuterP, InnerP, N0, N1, N2, N3, N4, N5, N6, N7, true>, - P...>, - Kokkos::Experimental::LayoutTiled, - iType0, iType1, iType2> { - public: - using src_layout = - Kokkos::Experimental::LayoutTiled; - using src_traits = Kokkos::ViewTraits; - - static constexpr bool is_outer_left = (OuterP == Kokkos::Iterate::Left); - static constexpr bool is_inner_left = (InnerP == Kokkos::Iterate::Left); - using array_layout = std::conditional_t; - using traits = Kokkos::ViewTraits; - using type = Kokkos::View; - - KOKKOS_INLINE_FUNCTION static void assign( - ViewMapping& dst, const ViewMapping& src, - const src_layout&, const iType0 i_tile0, const iType1 i_tile1, - const iType2 i_tile2) { - using dst_map_type = ViewMapping; - using src_map_type = ViewMapping; - using dst_handle_type = typename dst_map_type::handle_type; - using dst_offset_type = typename dst_map_type::offset_type; - using src_offset_type = typename src_map_type::offset_type; - - dst = dst_map_type( - dst_handle_type( - src.m_impl_handle + - (is_outer_left - ? ((i_tile0 + - src.m_impl_offset.m_tile_N0 * - (i_tile1 + src.m_impl_offset.m_tile_N1 * i_tile2)) - << src_offset_type::SHIFT_3T) - : ((src.m_impl_offset.m_tile_N2 * - (src.m_impl_offset.m_tile_N1 * i_tile0 + i_tile1) + - i_tile2) - << src_offset_type::SHIFT_3T))) // offset to start of the - // tile - , - dst_offset_type()); - } -}; - -// Rank 4 -template -class ViewMapping< - std::enable_if_t<(N4 == 0 && N5 == 0 && N6 == 0 && N7 == 0)> // void - , - Kokkos::ViewTraits< - T****, - Kokkos::Experimental::LayoutTiled, - P...>, - Kokkos::Experimental::LayoutTiled, - iType0, iType1, iType2, iType3> { - public: - using src_layout = - Kokkos::Experimental::LayoutTiled; - using src_traits = Kokkos::ViewTraits; - - static constexpr bool is_outer_left = (OuterP == Kokkos::Iterate::Left); - static constexpr bool is_inner_left = (InnerP == Kokkos::Iterate::Left); - using array_layout = std::conditional_t; - using traits = Kokkos::ViewTraits; - using type = Kokkos::View; - - KOKKOS_INLINE_FUNCTION static void assign( - ViewMapping& dst, const ViewMapping& src, - const src_layout&, const iType0 i_tile0, const iType1 i_tile1, - const iType2 i_tile2, const iType3 i_tile3) { - using dst_map_type = ViewMapping; - using src_map_type = ViewMapping; - using dst_handle_type = typename dst_map_type::handle_type; - using dst_offset_type = typename dst_map_type::offset_type; - using src_offset_type = typename src_map_type::offset_type; - - dst = dst_map_type( - dst_handle_type( - src.m_impl_handle + - (is_outer_left - ? ((i_tile0 + - src.m_impl_offset.m_tile_N0 * - (i_tile1 + src.m_impl_offset.m_tile_N1 * - (i_tile2 + src.m_impl_offset.m_tile_N2 * - i_tile3))) - << src_offset_type::SHIFT_4T) - : ((src.m_impl_offset.m_tile_N3 * - (src.m_impl_offset.m_tile_N2 * - (src.m_impl_offset.m_tile_N1 * i_tile0 + - i_tile1) + - i_tile2) + - i_tile3) - << src_offset_type::SHIFT_4T))) // offset to start of the - // tile - , - dst_offset_type()); - } -}; - -// Rank 5 -template -class ViewMapping // void - , - Kokkos::ViewTraits< - T*****, - Kokkos::Experimental::LayoutTiled< - OuterP, InnerP, N0, N1, N2, N3, N4, N5, N6, N7, true>, - P...>, - Kokkos::Experimental::LayoutTiled, - iType0, iType1, iType2, iType3, iType4> { - public: - using src_layout = - Kokkos::Experimental::LayoutTiled; - using src_traits = Kokkos::ViewTraits; - - static constexpr bool is_outer_left = (OuterP == Kokkos::Iterate::Left); - static constexpr bool is_inner_left = (InnerP == Kokkos::Iterate::Left); - using array_layout = std::conditional_t; - using traits = Kokkos::ViewTraits; - using type = Kokkos::View; - - KOKKOS_INLINE_FUNCTION static void assign( - ViewMapping& dst, const ViewMapping& src, - const src_layout&, const iType0 i_tile0, const iType1 i_tile1, - const iType2 i_tile2, const iType3 i_tile3, const iType4 i_tile4) { - using dst_map_type = ViewMapping; - using src_map_type = ViewMapping; - using dst_handle_type = typename dst_map_type::handle_type; - using dst_offset_type = typename dst_map_type::offset_type; - using src_offset_type = typename src_map_type::offset_type; - - dst = dst_map_type( - dst_handle_type( - src.m_impl_handle + - (is_outer_left - ? ((i_tile0 + - src.m_impl_offset.m_tile_N0 * - (i_tile1 + - src.m_impl_offset.m_tile_N1 * - (i_tile2 + - src.m_impl_offset.m_tile_N2 * - (i_tile3 + - src.m_impl_offset.m_tile_N3 * i_tile4)))) - << src_offset_type::SHIFT_5T) - : ((src.m_impl_offset.m_tile_N4 * - (src.m_impl_offset.m_tile_N3 * - (src.m_impl_offset.m_tile_N2 * - (src.m_impl_offset.m_tile_N1 * i_tile0 + - i_tile1) + - i_tile2) + - i_tile3) + - i_tile4) - << src_offset_type::SHIFT_5T))) // offset to start of the - // tile - , - dst_offset_type()); - } -}; - -// Rank 6 -template -class ViewMapping // void - , - Kokkos::ViewTraits< - T******, - Kokkos::Experimental::LayoutTiled< - OuterP, InnerP, N0, N1, N2, N3, N4, N5, N6, N7, true>, - P...>, - Kokkos::Experimental::LayoutTiled, - iType0, iType1, iType2, iType3, iType4, iType5> { - public: - using src_layout = - Kokkos::Experimental::LayoutTiled; - using src_traits = Kokkos::ViewTraits; - - static constexpr bool is_outer_left = (OuterP == Kokkos::Iterate::Left); - static constexpr bool is_inner_left = (InnerP == Kokkos::Iterate::Left); - using array_layout = std::conditional_t; - using traits = - Kokkos::ViewTraits; - using type = Kokkos::View; - - KOKKOS_INLINE_FUNCTION static void assign( - ViewMapping& dst, const ViewMapping& src, - const src_layout&, const iType0 i_tile0, const iType1 i_tile1, - const iType2 i_tile2, const iType3 i_tile3, const iType4 i_tile4, - const iType5 i_tile5) { - using dst_map_type = ViewMapping; - using src_map_type = ViewMapping; - using dst_handle_type = typename dst_map_type::handle_type; - using dst_offset_type = typename dst_map_type::offset_type; - using src_offset_type = typename src_map_type::offset_type; - - dst = dst_map_type( - dst_handle_type( - src.m_impl_handle + - (is_outer_left - ? ((i_tile0 + - src.m_impl_offset.m_tile_N0 * - (i_tile1 + - src.m_impl_offset.m_tile_N1 * - (i_tile2 + - src.m_impl_offset.m_tile_N2 * - (i_tile3 + - src.m_impl_offset.m_tile_N3 * - (i_tile4 + src.m_impl_offset.m_tile_N4 * - i_tile5))))) - << src_offset_type::SHIFT_6T) - : ((src.m_impl_offset.m_tile_N5 * - (src.m_impl_offset.m_tile_N4 * - (src.m_impl_offset.m_tile_N3 * - (src.m_impl_offset.m_tile_N2 * - (src.m_impl_offset.m_tile_N1 * i_tile0 + - i_tile1) + - i_tile2) + - i_tile3) + - i_tile4) + - i_tile5) - << src_offset_type::SHIFT_6T))) // offset to start of the - // tile - , - dst_offset_type()); - } -}; - -// Rank 7 -template -class ViewMapping // void - , - Kokkos::ViewTraits< - T*******, - Kokkos::Experimental::LayoutTiled< - OuterP, InnerP, N0, N1, N2, N3, N4, N5, N6, N7, true>, - P...>, - Kokkos::Experimental::LayoutTiled, - iType0, iType1, iType2, iType3, iType4, iType5, iType6> { - public: - using src_layout = - Kokkos::Experimental::LayoutTiled; - using src_traits = Kokkos::ViewTraits; - - static constexpr bool is_outer_left = (OuterP == Kokkos::Iterate::Left); - static constexpr bool is_inner_left = (InnerP == Kokkos::Iterate::Left); - using array_layout = std::conditional_t; - using traits = - Kokkos::ViewTraits; - using type = Kokkos::View; - - KOKKOS_INLINE_FUNCTION static void assign( - ViewMapping& dst, const ViewMapping& src, - const src_layout&, const iType0 i_tile0, const iType1 i_tile1, - const iType2 i_tile2, const iType3 i_tile3, const iType4 i_tile4, - const iType5 i_tile5, const iType6 i_tile6) { - using dst_map_type = ViewMapping; - using src_map_type = ViewMapping; - using dst_handle_type = typename dst_map_type::handle_type; - using dst_offset_type = typename dst_map_type::offset_type; - using src_offset_type = typename src_map_type::offset_type; - - dst = dst_map_type( - dst_handle_type( - src.m_impl_handle + - (is_outer_left - ? ((i_tile0 + - src.m_impl_offset.m_tile_N0 * - (i_tile1 + - src.m_impl_offset.m_tile_N1 * - (i_tile2 + - src.m_impl_offset.m_tile_N2 * - (i_tile3 + - src.m_impl_offset.m_tile_N3 * - (i_tile4 + - src.m_impl_offset.m_tile_N4 * - (i_tile5 + - src.m_impl_offset.m_tile_N5 * - i_tile6)))))) - << src_offset_type::SHIFT_7T) - : ((src.m_impl_offset.m_tile_N6 * - (src.m_impl_offset.m_tile_N5 * - (src.m_impl_offset.m_tile_N4 * - (src.m_impl_offset.m_tile_N3 * - (src.m_impl_offset.m_tile_N2 * - (src.m_impl_offset.m_tile_N1 * - i_tile0 + - i_tile1) + - i_tile2) + - i_tile3) + - i_tile4) + - i_tile5) + - i_tile6) - << src_offset_type::SHIFT_7T))) // offset to start of the - // tile - , - dst_offset_type()); - } -}; - -// Rank 8 -template -class ViewMapping< - std::enable_if_t<(N0 != 0 && N1 != 0 && N2 != 0 && N3 != 0 && N4 != 0 && - N5 != 0 && N6 != 0 && N7 != 0)> // void - , - Kokkos::ViewTraits< - T********, - Kokkos::Experimental::LayoutTiled, - P...>, - Kokkos::Experimental::LayoutTiled, - iType0, iType1, iType2, iType3, iType4, iType5, iType6, iType7> { - public: - using src_layout = - Kokkos::Experimental::LayoutTiled; - using src_traits = Kokkos::ViewTraits; - - static constexpr bool is_outer_left = (OuterP == Kokkos::Iterate::Left); - static constexpr bool is_inner_left = (InnerP == Kokkos::Iterate::Left); - using array_layout = std::conditional_t; - using traits = - Kokkos::ViewTraits; - using type = - Kokkos::View; - - KOKKOS_INLINE_FUNCTION static void assign( - ViewMapping& dst, const ViewMapping& src, - const src_layout&, const iType0 i_tile0, const iType1 i_tile1, - const iType2 i_tile2, const iType3 i_tile3, const iType4 i_tile4, - const iType5 i_tile5, const iType6 i_tile6, const iType7 i_tile7) { - using dst_map_type = ViewMapping; - using src_map_type = ViewMapping; - using dst_handle_type = typename dst_map_type::handle_type; - using dst_offset_type = typename dst_map_type::offset_type; - using src_offset_type = typename src_map_type::offset_type; - - dst = dst_map_type( - dst_handle_type( - src.m_impl_handle + - (is_outer_left - ? ((i_tile0 + - src.m_impl_offset.m_tile_N0 * - (i_tile1 + - src.m_impl_offset.m_tile_N1 * - (i_tile2 + - src.m_impl_offset.m_tile_N2 * - (i_tile3 + - src.m_impl_offset.m_tile_N3 * - (i_tile4 + - src.m_impl_offset.m_tile_N4 * - (i_tile5 + - src.m_impl_offset.m_tile_N5 * - (i_tile6 + - src.m_impl_offset.m_tile_N6 * - i_tile7))))))) - << src_offset_type::SHIFT_8T) - : ((src.m_impl_offset.m_tile_N7 * - (src.m_impl_offset.m_tile_N6 * - (src.m_impl_offset.m_tile_N5 * - (src.m_impl_offset.m_tile_N4 * - (src.m_impl_offset.m_tile_N3 * - (src.m_impl_offset.m_tile_N2 * - (src.m_impl_offset.m_tile_N1 * - i_tile0 + - i_tile1) + - i_tile2) + - i_tile3) + - i_tile4) + - i_tile5) + - i_tile6) + - i_tile7) - << src_offset_type::SHIFT_8T))) // offset to start of the - // tile - , - dst_offset_type()); - } -}; - -} /* namespace Impl */ -} /* namespace Kokkos */ - -//---------------------------------------- - -namespace Kokkos { - -// Rank 2 -template -KOKKOS_INLINE_FUNCTION - Kokkos::View, - P...> - tile_subview(const Kokkos::View< - T**, - Kokkos::Experimental::LayoutTiled< - OuterP, InnerP, N0, N1, N2, N3, N4, N5, N6, N7, true>, - P...>& src, - const size_t i_tile0, const size_t i_tile1) { - // Force the specialized ViewMapping for extracting a tile - // by using the first subview argument as the layout. - using array_layout = - std::conditional_t<(InnerP == Kokkos::Iterate::Left), Kokkos::LayoutLeft, - Kokkos::LayoutRight>; - using SrcLayout = - Kokkos::Experimental::LayoutTiled; - - return Kokkos::View(src, SrcLayout(), i_tile0, - i_tile1); -} - -// Rank 3 -template -KOKKOS_INLINE_FUNCTION - Kokkos::View, - P...> - tile_subview(const Kokkos::View< - T***, - Kokkos::Experimental::LayoutTiled< - OuterP, InnerP, N0, N1, N2, N3, N4, N5, N6, N7, true>, - P...>& src, - const size_t i_tile0, const size_t i_tile1, - const size_t i_tile2) { - // Force the specialized ViewMapping for extracting a tile - // by using the first subview argument as the layout. - using array_layout = - std::conditional_t<(InnerP == Kokkos::Iterate::Left), Kokkos::LayoutLeft, - Kokkos::LayoutRight>; - using SrcLayout = - Kokkos::Experimental::LayoutTiled; - - return Kokkos::View( - src, SrcLayout(), i_tile0, i_tile1, i_tile2); -} - -// Rank 4 -template -KOKKOS_INLINE_FUNCTION - Kokkos::View, - P...> - tile_subview(const Kokkos::View< - T****, - Kokkos::Experimental::LayoutTiled< - OuterP, InnerP, N0, N1, N2, N3, N4, N5, N6, N7, true>, - P...>& src, - const size_t i_tile0, const size_t i_tile1, - const size_t i_tile2, const size_t i_tile3) { - // Force the specialized ViewMapping for extracting a tile - // by using the first subview argument as the layout. - using array_layout = - std::conditional_t<(InnerP == Kokkos::Iterate::Left), Kokkos::LayoutLeft, - Kokkos::LayoutRight>; - using SrcLayout = - Kokkos::Experimental::LayoutTiled; - - return Kokkos::View( - src, SrcLayout(), i_tile0, i_tile1, i_tile2, i_tile3); -} - -// Rank 5 -template -KOKKOS_INLINE_FUNCTION - Kokkos::View, - P...> - tile_subview(const Kokkos::View< - T*****, - Kokkos::Experimental::LayoutTiled< - OuterP, InnerP, N0, N1, N2, N3, N4, N5, N6, N7, true>, - P...>& src, - const size_t i_tile0, const size_t i_tile1, - const size_t i_tile2, const size_t i_tile3, - const size_t i_tile4) { - // Force the specialized ViewMapping for extracting a tile - // by using the first subview argument as the layout. - using array_layout = - std::conditional_t<(InnerP == Kokkos::Iterate::Left), Kokkos::LayoutLeft, - Kokkos::LayoutRight>; - using SrcLayout = - Kokkos::Experimental::LayoutTiled; - - return Kokkos::View( - src, SrcLayout(), i_tile0, i_tile1, i_tile2, i_tile3, i_tile4); -} - -// Rank 6 -template -KOKKOS_INLINE_FUNCTION - Kokkos::View, - P...> - tile_subview(const Kokkos::View< - T******, - Kokkos::Experimental::LayoutTiled< - OuterP, InnerP, N0, N1, N2, N3, N4, N5, N6, N7, true>, - P...>& src, - const size_t i_tile0, const size_t i_tile1, - const size_t i_tile2, const size_t i_tile3, - const size_t i_tile4, const size_t i_tile5) { - // Force the specialized ViewMapping for extracting a tile - // by using the first subview argument as the layout. - using array_layout = - std::conditional_t<(InnerP == Kokkos::Iterate::Left), Kokkos::LayoutLeft, - Kokkos::LayoutRight>; - using SrcLayout = - Kokkos::Experimental::LayoutTiled; - - return Kokkos::View( - src, SrcLayout(), i_tile0, i_tile1, i_tile2, i_tile3, i_tile4, i_tile5); -} - -// Rank 7 -template -KOKKOS_INLINE_FUNCTION - Kokkos::View, - P...> - tile_subview(const Kokkos::View< - T*******, - Kokkos::Experimental::LayoutTiled< - OuterP, InnerP, N0, N1, N2, N3, N4, N5, N6, N7, true>, - P...>& src, - const size_t i_tile0, const size_t i_tile1, - const size_t i_tile2, const size_t i_tile3, - const size_t i_tile4, const size_t i_tile5, - const size_t i_tile6) { - // Force the specialized ViewMapping for extracting a tile - // by using the first subview argument as the layout. - using array_layout = - std::conditional_t<(InnerP == Kokkos::Iterate::Left), Kokkos::LayoutLeft, - Kokkos::LayoutRight>; - using SrcLayout = - Kokkos::Experimental::LayoutTiled; - - return Kokkos::View( - src, SrcLayout(), i_tile0, i_tile1, i_tile2, i_tile3, i_tile4, i_tile5, - i_tile6); -} - -// Rank 8 -template -KOKKOS_INLINE_FUNCTION - Kokkos::View, - P...> - tile_subview(const Kokkos::View< - T********, - Kokkos::Experimental::LayoutTiled< - OuterP, InnerP, N0, N1, N2, N3, N4, N5, N6, N7, true>, - P...>& src, - const size_t i_tile0, const size_t i_tile1, - const size_t i_tile2, const size_t i_tile3, - const size_t i_tile4, const size_t i_tile5, - const size_t i_tile6, const size_t i_tile7) { - // Force the specialized ViewMapping for extracting a tile - // by using the first subview argument as the layout. - using array_layout = - std::conditional_t<(InnerP == Kokkos::Iterate::Left), Kokkos::LayoutLeft, - Kokkos::LayoutRight>; - using SrcLayout = - Kokkos::Experimental::LayoutTiled; - - return Kokkos::View( - src, SrcLayout(), i_tile0, i_tile1, i_tile2, i_tile3, i_tile4, i_tile5, - i_tile6, i_tile7); -} - -} /* namespace Kokkos */ -//---------------------------------------------------------------------------- -//---------------------------------------------------------------------------- - -#endif /* #ifndef KOKKOS_EXPERIENTAL_VIEWLAYOUTTILE_HPP */ diff --git a/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp b/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp index 3217c76e38..8919dccdb7 100644 --- a/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp @@ -17,6 +17,7 @@ #ifndef KOKKOS_EXPERIMENTAL_VIEW_MAPPING_HPP #define KOKKOS_EXPERIMENTAL_VIEW_MAPPING_HPP +#include #include #include @@ -34,6 +35,7 @@ #include #include #include +#include //---------------------------------------------------------------------------- //---------------------------------------------------------------------------- @@ -647,34 +649,60 @@ struct ViewOffset< m_dim.N5 * m_dim.N6; } - // Stride with [ rank ] value is the total length + // Fill the target unbounded array s with the stride. + // This method differs from stride() in that it does not write the total + // length to the last index of the array. Preconditions: s must be an array of + // dimension_type::rank elements + // FIXME: The version of clang-format in CI fails from maybe_unused + // clang-format off + template + KOKKOS_INLINE_FUNCTION iType + stride_fill([[maybe_unused]] iType* const s) const { + iType n = 1; + if constexpr (0 < dimension_type::rank) { + s[0] = n; + n *= m_dim.N0; + } + if constexpr (1 < dimension_type::rank) { + s[1] = n; + n *= m_dim.N1; + } + if constexpr (2 < dimension_type::rank) { + s[2] = n; + n *= m_dim.N2; + } + if constexpr (3 < dimension_type::rank) { + s[3] = n; + n *= m_dim.N3; + } + if constexpr (4 < dimension_type::rank) { + s[4] = n; + n *= m_dim.N4; + } + if constexpr (5 < dimension_type::rank) { + s[5] = n; + n *= m_dim.N5; + } + if constexpr (6 < dimension_type::rank) { + s[6] = n; + n *= m_dim.N6; + } + if constexpr (7 < dimension_type::rank) { + s[7] = n; + n *= m_dim.N7; + } + return n; + } + // clang-format on + + // Fill the target unbounded array s with the stride and the total spanned + // size. This method differs from stride_fill() in that it writes the total + // spanned size to the last index of the array. Preconditions: s must be an + // array of dimension_type::rank + 1 elements Stride with [ rank ] value is + // the total length template KOKKOS_INLINE_FUNCTION void stride(iType* const s) const { - s[0] = 1; - if (0 < dimension_type::rank) { - s[1] = m_dim.N0; - } - if (1 < dimension_type::rank) { - s[2] = s[1] * m_dim.N1; - } - if (2 < dimension_type::rank) { - s[3] = s[2] * m_dim.N2; - } - if (3 < dimension_type::rank) { - s[4] = s[3] * m_dim.N3; - } - if (4 < dimension_type::rank) { - s[5] = s[4] * m_dim.N4; - } - if (5 < dimension_type::rank) { - s[6] = s[5] * m_dim.N5; - } - if (6 < dimension_type::rank) { - s[7] = s[6] * m_dim.N6; - } - if (7 < dimension_type::rank) { - s[8] = s[7] * m_dim.N7; - } + s[dimension_type::rank] = stride_fill(s); } //---------------------------------------- @@ -935,34 +963,59 @@ struct ViewOffset< m_dim.N6; } - // Stride with [ rank ] value is the total length + // Fill the target unbounded array s with the stride. + // This method differs from stride() in that it does not write the total + // length to the last index of the array. Preconditions: s must be an array of + // dimension_type::rank elements + // The version of clang-format in CI fails from maybe_unused + // clang-format off + template + KOKKOS_INLINE_FUNCTION iType + stride_fill([[maybe_unused]] iType* const s) const { + iType n = 1; + if constexpr (0 < dimension_type::rank) { + s[0] = n; + n *= m_stride; + } + if constexpr (1 < dimension_type::rank) { + s[1] = n; + n *= m_dim.N1; + } + if constexpr (2 < dimension_type::rank) { + s[2] = n; + n *= m_dim.N2; + } + if constexpr (3 < dimension_type::rank) { + s[3] = n; + n *= m_dim.N3; + } + if constexpr (4 < dimension_type::rank) { + s[4] = n; + n *= m_dim.N4; + } + if constexpr (5 < dimension_type::rank) { + s[5] = n; + n *= m_dim.N5; + } + if constexpr (6 < dimension_type::rank) { + s[6] = n; + n *= m_dim.N6; + } + if constexpr (7 < dimension_type::rank) { + s[7] = n; + n *= m_dim.N7; + } + return n; + } + // clang-format on + + // Fill the target unbounded array s with the stride and the total spanned + // size. This method differs from stride_fill() in that it writes the total + // spanned size to the last index of the array. Preconditions: s must be an + // array of dimension_type::rank + 1 elements template KOKKOS_INLINE_FUNCTION void stride(iType* const s) const { - s[0] = 1; - if (0 < dimension_type::rank) { - s[1] = m_stride; - } - if (1 < dimension_type::rank) { - s[2] = s[1] * m_dim.N1; - } - if (2 < dimension_type::rank) { - s[3] = s[2] * m_dim.N2; - } - if (3 < dimension_type::rank) { - s[4] = s[3] * m_dim.N3; - } - if (4 < dimension_type::rank) { - s[5] = s[4] * m_dim.N4; - } - if (5 < dimension_type::rank) { - s[6] = s[5] * m_dim.N5; - } - if (6 < dimension_type::rank) { - s[7] = s[6] * m_dim.N6; - } - if (7 < dimension_type::rank) { - s[8] = s[7] * m_dim.N7; - } + s[dimension_type::rank] = stride_fill(s); } //---------------------------------------- @@ -1286,42 +1339,58 @@ struct ViewOffset< m_dim.N1; } - // Stride with [ rank ] value is the total length + // Fill the target unbounded array s with the stride. + // This method differs from stride() in that it does not write the total + // length to the last index of the array. Preconditions: s must be an array of + // dimension_type::rank elements + // The version of clang-format in CI fails from maybe_unused + // clang-format off template - KOKKOS_INLINE_FUNCTION void stride(iType* const s) const { + KOKKOS_INLINE_FUNCTION iType + stride_fill([[maybe_unused]] iType* const s) const { size_type n = 1; - if (7 < dimension_type::rank) { + if constexpr (7 < dimension_type::rank) { s[7] = n; n *= m_dim.N7; } - if (6 < dimension_type::rank) { + if constexpr (6 < dimension_type::rank) { s[6] = n; n *= m_dim.N6; } - if (5 < dimension_type::rank) { + if constexpr (5 < dimension_type::rank) { s[5] = n; n *= m_dim.N5; } - if (4 < dimension_type::rank) { + if constexpr (4 < dimension_type::rank) { s[4] = n; n *= m_dim.N4; } - if (3 < dimension_type::rank) { + if constexpr (3 < dimension_type::rank) { s[3] = n; n *= m_dim.N3; } - if (2 < dimension_type::rank) { + if constexpr (2 < dimension_type::rank) { s[2] = n; n *= m_dim.N2; } - if (1 < dimension_type::rank) { + if constexpr (1 < dimension_type::rank) { s[1] = n; n *= m_dim.N1; } - if (0 < dimension_type::rank) { + if constexpr (0 < dimension_type::rank) { s[0] = n; } - s[dimension_type::rank] = n * m_dim.N0; + return n * m_dim.N0; + } + // clang-format on + + // Fill the target unbounded array s with the stride and the total spanned + // size. This method differs from stride_fill() in that it writes the total + // spanned size to the last index of the array. Preconditions: s must be an + // array of dimension_type::rank + 1 elements + template + KOKKOS_INLINE_FUNCTION void stride(iType* const s) const { + s[dimension_type::rank] = stride_fill(s); } //---------------------------------------- @@ -1573,41 +1642,57 @@ struct ViewOffset< return m_stride; } - // Stride with [ rank ] value is the total length + // Fill the target unbounded array s with the stride. + // This method differs from stride() in that it does not write the total + // length to the last index of the array. Preconditions: s must be an array of + // dimension_type::rank elements + // The version of clang-format in CI fails from maybe_unused + // clang-format off template - KOKKOS_INLINE_FUNCTION void stride(iType* const s) const { + KOKKOS_INLINE_FUNCTION iType + stride_fill([[maybe_unused]] iType* const s) const { size_type n = 1; - if (7 < dimension_type::rank) { + if constexpr (7 < dimension_type::rank) { s[7] = n; n *= m_dim.N7; } - if (6 < dimension_type::rank) { + if constexpr (6 < dimension_type::rank) { s[6] = n; n *= m_dim.N6; } - if (5 < dimension_type::rank) { + if constexpr (5 < dimension_type::rank) { s[5] = n; n *= m_dim.N5; } - if (4 < dimension_type::rank) { + if constexpr (4 < dimension_type::rank) { s[4] = n; n *= m_dim.N4; } - if (3 < dimension_type::rank) { + if constexpr (3 < dimension_type::rank) { s[3] = n; n *= m_dim.N3; } - if (2 < dimension_type::rank) { + if constexpr (2 < dimension_type::rank) { s[2] = n; n *= m_dim.N2; } - if (1 < dimension_type::rank) { + if constexpr (1 < dimension_type::rank) { s[1] = n; } - if (0 < dimension_type::rank) { + if constexpr (0 < dimension_type::rank) { s[0] = m_stride; } - s[dimension_type::rank] = m_stride * m_dim.N0; + return m_stride * m_dim.N0; + } + // clang-format on + + // Fill the target unbounded array s with the stride and the total spanned + // size. This method differs from stride_fill() in that it writes the total + // spanned size to the last index of the array. Preconditions: s must be an + // array of dimension_type::rank + 1 elements + template + KOKKOS_INLINE_FUNCTION void stride(iType* const s) const { + s[dimension_type::rank] = stride_fill(s); } //---------------------------------------- @@ -2133,34 +2218,50 @@ struct ViewOffset { return m_stride.S7; } - // Stride with [ rank ] value is the total length + // Fill the target unbounded array s with the stride. + // This method differs from stride() in that it does not write the total + // length to the last index of the array. Preconditions: s must be an array of + // dimension_type::rank elements + // The version of clang-format in CI fails from maybe_unused + // clang-format off template - KOKKOS_INLINE_FUNCTION void stride(iType* const s) const { - if (0 < dimension_type::rank) { + KOKKOS_INLINE_FUNCTION iType + stride_fill([[maybe_unused]] iType* const s) const { + if constexpr (0 < dimension_type::rank) { s[0] = m_stride.S0; } - if (1 < dimension_type::rank) { + if constexpr (1 < dimension_type::rank) { s[1] = m_stride.S1; } - if (2 < dimension_type::rank) { + if constexpr (2 < dimension_type::rank) { s[2] = m_stride.S2; } - if (3 < dimension_type::rank) { + if constexpr (3 < dimension_type::rank) { s[3] = m_stride.S3; } - if (4 < dimension_type::rank) { + if constexpr (4 < dimension_type::rank) { s[4] = m_stride.S4; } - if (5 < dimension_type::rank) { + if constexpr (5 < dimension_type::rank) { s[5] = m_stride.S5; } - if (6 < dimension_type::rank) { + if constexpr (6 < dimension_type::rank) { s[6] = m_stride.S6; } - if (7 < dimension_type::rank) { + if constexpr (7 < dimension_type::rank) { s[7] = m_stride.S7; } - s[dimension_type::rank] = span(); + return span(); + } + // clang-format on + + // Fill the target unbounded array s with the stride and the total spanned + // size. This method differs from stride_fill() in that it writes the total + // spanned size to the last index of the array. Preconditions: s must be an + // array of dimension_type::rank + 1 elements + template + KOKKOS_INLINE_FUNCTION void stride(iType* const s) const { + s[dimension_type::rank] = stride_fill(s); } //---------------------------------------- @@ -2428,288 +2529,6 @@ struct ViewDataHandle< namespace Kokkos { namespace Impl { - -template -inline bool is_zero_byte(const T& t) { - using comparison_type = std::conditional_t< - sizeof(T) % sizeof(long long int) == 0, long long int, - std::conditional_t< - sizeof(T) % sizeof(long int) == 0, long int, - std::conditional_t< - sizeof(T) % sizeof(int) == 0, int, - std::conditional_t>>>; - const auto* const ptr = reinterpret_cast(&t); - for (std::size_t i = 0; i < sizeof(T) / sizeof(comparison_type); ++i) - if (ptr[i] != 0) return false; - return true; -} - -//---------------------------------------------------------------------------- - -/* - * The construction, assignment to default, and destruction - * are merged into a single functor. - * Primarily to work around an unresolved CUDA back-end bug - * that would lose the destruction cuda device function when - * called from the shared memory tracking destruction. - * Secondarily to have two fewer partial specializations. - */ -template ::value> -struct ViewValueFunctor; - -template -struct ViewValueFunctor { - using ExecSpace = typename DeviceType::execution_space; - - struct DestroyTag {}; - struct ConstructTag {}; - - ExecSpace space; - ValueType* ptr; - size_t n; - std::string name; - bool default_exec_space; - - template - KOKKOS_INLINE_FUNCTION - std::enable_if_t::value> - operator()(ConstructTag const&, const size_t i) const { - new (ptr + i) ValueType(); - } - - KOKKOS_INLINE_FUNCTION void operator()(DestroyTag const&, - const size_t i) const { - (ptr + i)->~ValueType(); - } - - ViewValueFunctor() = default; - ViewValueFunctor(const ViewValueFunctor&) = default; - ViewValueFunctor& operator=(const ViewValueFunctor&) = default; - - ViewValueFunctor(ExecSpace const& arg_space, ValueType* const arg_ptr, - size_t const arg_n, std::string arg_name) - : space(arg_space), - ptr(arg_ptr), - n(arg_n), - name(std::move(arg_name)), - default_exec_space(false) { - functor_instantiate_workaround(); - } - - ViewValueFunctor(ValueType* const arg_ptr, size_t const arg_n, - std::string arg_name) - : space(ExecSpace{}), - ptr(arg_ptr), - n(arg_n), - name(std::move(arg_name)), - default_exec_space(true) { - functor_instantiate_workaround(); - } - - template - std::enable_if_t::value && - std::is_trivially_copy_assignable::value> - construct_dispatch() { - ValueType value{}; -// On A64FX memset seems to do the wrong thing with regards to first touch -// leading to the significant performance issues -#ifndef KOKKOS_ARCH_A64FX - if (Impl::is_zero_byte(value)) { - uint64_t kpID = 0; - if (Kokkos::Profiling::profileLibraryLoaded()) { - // We are not really using parallel_for here but using beginParallelFor - // instead of begin_parallel_for (and adding "via memset") is the best - // we can do to indicate that this is not supposed to be tunable (and - // doesn't really execute a parallel_for). - Kokkos::Profiling::beginParallelFor( - "Kokkos::View::initialization [" + name + "] via memset", - Kokkos::Profiling::Experimental::device_id(space), &kpID); - } - (void)ZeroMemset( - space, Kokkos::View>(ptr, n)); - - if (Kokkos::Profiling::profileLibraryLoaded()) { - Kokkos::Profiling::endParallelFor(kpID); - } - if (default_exec_space) - space.fence("Kokkos::Impl::ViewValueFunctor: View init/destroy fence"); - } else { -#endif - parallel_for_implementation(); -#ifndef KOKKOS_ARCH_A64FX - } -#endif - } - - template - std::enable_if_t::value && - std::is_trivially_copy_assignable::value)> - construct_dispatch() { - parallel_for_implementation(); - } - - template - void parallel_for_implementation() { - using PolicyType = - Kokkos::RangePolicy, Tag>; - PolicyType policy(space, 0, n); - uint64_t kpID = 0; - if (Kokkos::Profiling::profileLibraryLoaded()) { - const std::string functor_name = - (std::is_same_v - ? "Kokkos::View::destruction [" + name + "]" - : "Kokkos::View::initialization [" + name + "]"); - Kokkos::Profiling::beginParallelFor( - functor_name, Kokkos::Profiling::Experimental::device_id(space), - &kpID); - } - -#ifdef KOKKOS_ENABLE_CUDA - if (std::is_same::value) { - Kokkos::Impl::cuda_prefetch_pointer(space, ptr, sizeof(ValueType) * n, - true); - } -#endif - const Kokkos::Impl::ParallelFor closure( - *this, policy); - closure.execute(); - if (default_exec_space || std::is_same_v) - space.fence("Kokkos::Impl::ViewValueFunctor: View init/destroy fence"); - if (Kokkos::Profiling::profileLibraryLoaded()) { - Kokkos::Profiling::endParallelFor(kpID); - } - } - - void construct_shared_allocation() { construct_dispatch(); } - - void destroy_shared_allocation() { - parallel_for_implementation(); - } - - // This function is to ensure that the functor with DestroyTag is instantiated - // This is a workaround to avoid "cudaErrorInvalidDeviceFunction" error later - // when the function is queried with cudaFuncGetAttributes - void functor_instantiate_workaround() { -#if defined(KOKKOS_ENABLE_CUDA) || defined(KOKKOS_ENABLE_HIP) || \ - defined(KOKKOS_ENABLE_SYCL) || defined(KOKKOS_ENABLE_OPENMPTARGET) - if (false) { - parallel_for_implementation(); - } -#endif - } -}; - -template -struct ViewValueFunctor { - using ExecSpace = typename DeviceType::execution_space; - using PolicyType = Kokkos::RangePolicy>; - - ExecSpace space; - ValueType* ptr; - size_t n; - std::string name; - bool default_exec_space; - - KOKKOS_INLINE_FUNCTION - void operator()(const size_t i) const { ptr[i] = ValueType(); } - - ViewValueFunctor() = default; - ViewValueFunctor(const ViewValueFunctor&) = default; - ViewValueFunctor& operator=(const ViewValueFunctor&) = default; - - ViewValueFunctor(ExecSpace const& arg_space, ValueType* const arg_ptr, - size_t const arg_n, std::string arg_name) - : space(arg_space), - ptr(arg_ptr), - n(arg_n), - name(std::move(arg_name)), - default_exec_space(false) {} - - ViewValueFunctor(ValueType* const arg_ptr, size_t const arg_n, - std::string arg_name) - : space(ExecSpace{}), - ptr(arg_ptr), - n(arg_n), - name(std::move(arg_name)), - default_exec_space(true) {} - - template - std::enable_if_t::value && - std::is_trivially_copy_assignable::value> - construct_shared_allocation() { - // Shortcut for zero initialization -// On A64FX memset seems to do the wrong thing with regards to first touch -// leading to the significant performance issues -#ifndef KOKKOS_ARCH_A64FX - ValueType value{}; - if (Impl::is_zero_byte(value)) { - uint64_t kpID = 0; - if (Kokkos::Profiling::profileLibraryLoaded()) { - // We are not really using parallel_for here but using beginParallelFor - // instead of begin_parallel_for (and adding "via memset") is the best - // we can do to indicate that this is not supposed to be tunable (and - // doesn't really execute a parallel_for). - Kokkos::Profiling::beginParallelFor( - "Kokkos::View::initialization [" + name + "] via memset", - Kokkos::Profiling::Experimental::device_id(space), &kpID); - } - - (void)ZeroMemset( - space, Kokkos::View>(ptr, n)); - - if (Kokkos::Profiling::profileLibraryLoaded()) { - Kokkos::Profiling::endParallelFor(kpID); - } - if (default_exec_space) - space.fence("Kokkos::Impl::ViewValueFunctor: View init/destroy fence"); - } else { -#endif - parallel_for_implementation(); -#ifndef KOKKOS_ARCH_A64FX - } -#endif - } - - template - std::enable_if_t::value && - std::is_trivially_copy_assignable::value)> - construct_shared_allocation() { - parallel_for_implementation(); - } - - void parallel_for_implementation() { - PolicyType policy(0, n); - uint64_t kpID = 0; - if (Kokkos::Profiling::profileLibraryLoaded()) { - Kokkos::Profiling::beginParallelFor( - "Kokkos::View::initialization [" + name + "]", - Kokkos::Profiling::Experimental::device_id(space), &kpID); - } -#ifdef KOKKOS_ENABLE_CUDA - if (std::is_same::value) { - Kokkos::Impl::cuda_prefetch_pointer(space, ptr, sizeof(ValueType) * n, - true); - } -#endif - const Kokkos::Impl::ParallelFor closure( - *this, PolicyType(0, n)); - closure.execute(); - if (default_exec_space) - space.fence( - "Kokkos::Impl::ViewValueFunctor: Fence after setting values in " - "view"); - if (Kokkos::Profiling::profileLibraryLoaded()) { - Kokkos::Profiling::endParallelFor(kpID); - } - } - - void destroy_shared_allocation() {} -}; - //---------------------------------------------------------------------------- /** \brief View mapping for non-specialized data type and standard layout */ template @@ -2814,11 +2633,24 @@ class ViewMapping< return m_impl_offset.stride_7(); } + // Fill the target unbounded array s with the stride and the total spanned + // size. This method differs from stride_fill() in that it writes the total + // spanned size to the last index of the array. Preconditions: s must be an + // array of dimension_type::rank + 1 elements template KOKKOS_INLINE_FUNCTION void stride(iType* const s) const { m_impl_offset.stride(s); } + // Fill the target unbounded array s with the stride. + // This method differs from stride() in that it does not write the total + // length to the last index of the array. Preconditions: s must be an array of + // dimension_type::rank elements + template + KOKKOS_INLINE_FUNCTION iType stride_fill(iType* const s) const { + return m_impl_offset.stride_fill(s); + } + //---------------------------------------- // Range span @@ -3360,7 +3192,7 @@ struct SubViewDataTypeImpl> { }; /* for integral args, subview doesn't have that dimension */ -template struct SubViewDataTypeImpl< std::enable_if_t>::value>, @@ -3369,7 +3201,7 @@ struct SubViewDataTypeImpl< Kokkos::Experimental::Extents, Args...> {}; /* for ALL slice, subview has the same dimension */ -template +template struct SubViewDataTypeImpl, Kokkos::ALL_t, Args...> @@ -3380,7 +3212,7 @@ struct SubViewDataTypeImpl struct SubViewDataTypeImpl< std::enable_if_t::value>, ValueType, diff --git a/lib/kokkos/core/src/setup/Kokkos_Setup_Cuda.hpp b/lib/kokkos/core/src/setup/Kokkos_Setup_Cuda.hpp index 1130485e84..b2faccc527 100644 --- a/lib/kokkos/core/src/setup/Kokkos_Setup_Cuda.hpp +++ b/lib/kokkos/core/src/setup/Kokkos_Setup_Cuda.hpp @@ -56,6 +56,8 @@ #define KOKKOS_LAMBDA [=] __host__ __device__ #define KOKKOS_CLASS_LAMBDA [ =, *this ] __host__ __device__ +#define KOKKOS_DEDUCTION_GUIDE __host__ __device__ + #define KOKKOS_IMPL_FORCEINLINE_FUNCTION __device__ __host__ __forceinline__ #define KOKKOS_IMPL_FORCEINLINE __forceinline__ #define KOKKOS_IMPL_INLINE_FUNCTION __device__ __host__ inline diff --git a/lib/kokkos/core/src/setup/Kokkos_Setup_HIP.hpp b/lib/kokkos/core/src/setup/Kokkos_Setup_HIP.hpp index 7b01866107..a3c5000b33 100644 --- a/lib/kokkos/core/src/setup/Kokkos_Setup_HIP.hpp +++ b/lib/kokkos/core/src/setup/Kokkos_Setup_HIP.hpp @@ -27,6 +27,8 @@ #define KOKKOS_LAMBDA [=] __host__ __device__ #define KOKKOS_CLASS_LAMBDA [ =, *this ] __host__ __device__ +#define KOKKOS_DEDUCTION_GUIDE __host__ __device__ + #define KOKKOS_IMPL_FORCEINLINE_FUNCTION __device__ __host__ __forceinline__ #define KOKKOS_IMPL_INLINE_FUNCTION __device__ __host__ inline #define KOKKOS_IMPL_FUNCTION __device__ __host__ diff --git a/lib/kokkos/core/src/setup/Kokkos_Setup_SYCL.hpp b/lib/kokkos/core/src/setup/Kokkos_Setup_SYCL.hpp index 30f6fa2ad2..b117d75acb 100644 --- a/lib/kokkos/core/src/setup/Kokkos_Setup_SYCL.hpp +++ b/lib/kokkos/core/src/setup/Kokkos_Setup_SYCL.hpp @@ -45,4 +45,21 @@ #define KOKKOS_IMPL_SYCL_GET_MULTI_PTR(accessor) accessor.get_pointer() #endif +// FIXME_SYCL Use type directly once it has stabilized in SYCL. +namespace Kokkos::Impl { +#ifndef SYCL_EXT_INTEL_USM_ADDRESS_SPACES +#error SYCL_EXT_INTEL_USM_ADDRESS_SPACES undefined! +#elif SYCL_EXT_INTEL_USM_ADDRESS_SPACES >= 2 +template +using sycl_device_ptr = sycl::ext::intel::device_ptr; +template +using sycl_host_ptr = sycl::ext::intel::host_ptr; +#else +template +using sycl_device_ptr = sycl::device_ptr; +template +using sycl_host_ptr = sycl::host_ptr; +#endif +} // namespace Kokkos::Impl + #endif diff --git a/lib/kokkos/core/unit_test/CMakeLists.txt b/lib/kokkos/core/unit_test/CMakeLists.txt index 6dfb7505c5..f821581872 100644 --- a/lib/kokkos/core/unit_test/CMakeLists.txt +++ b/lib/kokkos/core/unit_test/CMakeLists.txt @@ -93,6 +93,9 @@ SET(COMPILE_ONLY_SOURCES TestViewTypeTraits.cpp TestTypeList.cpp TestMDRangePolicyCTAD.cpp + TestTeamPolicyCTAD.cpp + TestTeamMDRangePolicyCTAD.cpp + TestNestedReducerCTAD.cpp view/TestExtentsDatatypeConversion.cpp ) @@ -105,6 +108,9 @@ endif() IF(KOKKOS_HAS_TRILINOS) LIST(REMOVE_ITEM COMPILE_ONLY_SOURCES TestInterOp.cpp) ENDIF() +if(Kokkos_ENABLE_OPENMPTARGET) + list(REMOVE_ITEM COMPILE_ONLY_SOURCES TestNestedReducerCTAD.cpp) +endif() KOKKOS_ADD_EXECUTABLE( CoreTestCompileOnly SOURCES @@ -148,8 +154,10 @@ foreach(Tag Threads;Serial;OpenMP;Cuda;HPX;OpenMPTarget;OpenACC;HIP;SYCL) Crs DeepCopyAlignment ExecSpacePartitioning + ExecSpaceThreadSafety ExecutionSpace FunctorAnalysis + Graph HostSharedPtr HostSharedPtrAccessOnDevice Init @@ -173,7 +181,7 @@ foreach(Tag Threads;Serial;OpenMP;Cuda;HPX;OpenMPTarget;OpenACC;HIP;SYCL) endforeach() set(${Tag}_SOURCES1B) - foreach(Name + set(${Tag}_TESTNAMES1B MDRange_a MDRange_b MDRange_c @@ -184,6 +192,8 @@ foreach(Tag Threads;Serial;OpenMP;Cuda;HPX;OpenMPTarget;OpenACC;HIP;SYCL) MDRangePolicyConstructors MDRangeReduce MDSpan + MDSpanAtomicAccessor + MDSpanConversion MinMaxClamp NumericTraits OccupancyControlTrait @@ -203,8 +213,19 @@ foreach(Tag Threads;Serial;OpenMP;Cuda;HPX;OpenMPTarget;OpenACC;HIP;SYCL) Reductions Reductions_DeviceView SharedAlloc + SpaceAwareAccessorAccessViolation + SpaceAwareAccessor Swap ) + IF (NOT Kokkos_ENABLE_IMPL_MDSPAN) + LIST(REMOVE_ITEM ${Tag}_TESTNAMES1B + MDSpanAtomicAccessor + MDSpanConversion + SpaceAwareAccessorAccessViolation + SpaceAwareAccessor + ) + ENDIF() + foreach(Name IN LISTS ${Tag}_TESTNAMES1B) set(file ${dir}/Test${Tag}_${Name}.cpp) # Write to a temporary intermediate file and call configure_file to avoid # updating timestamps triggering unnecessary rebuilds on subsequent cmake runs. @@ -217,7 +238,7 @@ foreach(Tag Threads;Serial;OpenMP;Cuda;HPX;OpenMPTarget;OpenACC;HIP;SYCL) endforeach() SET(${Tag}_SOURCES2A) - foreach(Name + SET(${TAG}_TESTNAMES2A TeamBasic TeamCombinedReducers TeamMDRange @@ -234,8 +255,10 @@ foreach(Tag Threads;Serial;OpenMP;Cuda;HPX;OpenMPTarget;OpenACC;HIP;SYCL) ViewAPI_c ViewAPI_d ViewAPI_e + ViewBadAlloc ViewCopy_a ViewCopy_b + ViewCopy_c ViewCtorDimMatch ViewEmptyRuntimeUnmanaged ViewHooks @@ -245,11 +268,21 @@ foreach(Tag Threads;Serial;OpenMP;Cuda;HPX;OpenMPTarget;OpenACC;HIP;SYCL) ViewMapping_subview ViewMemoryAccessViolation ViewOfClass + ViewOfViews ViewOutOfBoundsAccess ViewResize WorkGraph WithoutInitializing ) + # Workaround to internal compiler error with intel classic compilers + # when using -no-ip flag in ViewCopy_c + # See issue: https://github.com/kokkos/kokkos/issues/7084 + IF(KOKKOS_CXX_COMPILER_ID STREQUAL Intel) + LIST(REMOVE_ITEM ${Tag}_TESTNAMES2A + ViewCopy_c + ) + endif() + foreach(Name IN LISTS ${Tag}_TESTNAMES2A) set(file ${dir}/Test${Tag}_${Name}.cpp) # Write to a temporary intermediate file and call configure_file to avoid # updating timestamps triggering unnecessary rebuilds on subsequent cmake runs. @@ -353,6 +386,7 @@ foreach(PairDeviceSpace HIP-HostPinned;HIP-Managed;Cuda-HostPinned;Cuda-UVM;SYCL ViewAPI_e ViewCopy_a ViewCopy_b + ViewCopy_c ViewMapping_a ViewMapping_b ViewMapping_subview @@ -648,12 +682,6 @@ if(Kokkos_ENABLE_SERIAL) UnitTestMainInit.cpp ${Serial_SOURCES2} ) - KOKKOS_ADD_EXECUTABLE_AND_TEST( - CoreUnitTest_SerialGraph - SOURCES - UnitTestMainInit.cpp - serial/TestSerial_Graph.cpp - ) endif() if(Kokkos_ENABLE_THREADS) @@ -681,12 +709,6 @@ if (Kokkos_ENABLE_OPENMP) UnitTestMain.cpp openmp/TestOpenMP_InterOp.cpp ) - KOKKOS_ADD_EXECUTABLE_AND_TEST( - CoreUnitTest_OpenMPGraph - SOURCES - UnitTestMainInit.cpp - openmp/TestOpenMP_Graph.cpp - ) endif() if(Kokkos_ENABLE_HPX) @@ -794,12 +816,6 @@ if(Kokkos_ENABLE_CUDA) UnitTestMainInit.cpp cuda/TestCuda_InterOp_StreamsMultiGPU.cpp ) - KOKKOS_ADD_EXECUTABLE_AND_TEST( - CoreUnitTest_CudaGraph - SOURCES - UnitTestMainInit.cpp - cuda/TestCuda_Graph.cpp - ) endif() if(Kokkos_ENABLE_HIP) @@ -827,12 +843,6 @@ if(Kokkos_ENABLE_HIP) UnitTestMain.cpp hip/TestHIP_InterOp_Streams.cpp ) - KOKKOS_ADD_EXECUTABLE_AND_TEST( - UnitTest_HIPGraph - SOURCES - UnitTestMainInit.cpp - hip/TestHIP_Graph.cpp - ) endif() if(Kokkos_ENABLE_SYCL) @@ -902,15 +912,21 @@ if(Kokkos_ENABLE_SYCL) KOKKOS_ADD_EXECUTABLE_AND_TEST( CoreUnitTest_SYCLInterOpInit_Context SOURCES - UnitTestMainInit.cpp + UnitTestMainInit.cpp sycl/TestSYCL_InterOp_Init_Context.cpp ) KOKKOS_ADD_EXECUTABLE_AND_TEST( CoreUnitTest_SYCLInterOpStreams SOURCES - UnitTestMain.cpp + UnitTestMain.cpp sycl/TestSYCL_InterOp_Streams.cpp ) + KOKKOS_ADD_EXECUTABLE_AND_TEST( + CoreUnitTest_SYCLInterOpStreamsMultiGPU + SOURCES + UnitTestMainInit.cpp + sycl/TestSYCL_InterOp_StreamsMultiGPU.cpp + ) endif() SET(DEFAULT_DEVICE_SOURCES @@ -993,6 +1009,13 @@ KOKKOS_ADD_EXECUTABLE_AND_TEST( UnitTest_PushFinalizeHook.cpp ) +KOKKOS_ADD_EXECUTABLE_AND_TEST( + CoreUnitTest_ScopeGuard + SOURCES + UnitTestMain.cpp + UnitTest_ScopeGuard.cpp +) + # This test is intended for development and debugging by putting code # into TestDefaultDeviceDevelop.cpp. By default its empty. KOKKOS_ADD_EXECUTABLE_AND_TEST( @@ -1002,23 +1025,35 @@ KOKKOS_ADD_EXECUTABLE_AND_TEST( default/TestDefaultDeviceDevelop.cpp ) -# This test is special, because it passes exactly when it prints the -# message "PASSED: I am the custom std::terminate handler.", AND calls -# std::terminate. This means that we can't use -# KOKKOS_ADD_EXECUTABLE_AND_TEST. See GitHub issue #2147. +# With MSVC, the terminate handler is called and prints the message but the +# program does not seem to exit and we get a timeout with ctest. +if (NOT WIN32) + # This test is special, because it passes exactly when it prints the + # message "PASSED: I am the custom std::terminate handler.", AND calls + # std::terminate. This means that we can't use + # KOKKOS_ADD_EXECUTABLE_AND_TEST. See GitHub issue #2147. + KOKKOS_ADD_TEST_EXECUTABLE( + CoreUnitTest_PushFinalizeHookTerminate + SOURCES UnitTest_PushFinalizeHook_terminate.cpp + ) + add_test( + NAME Kokkos_CoreUnitTest_PushFinalizeHookTerminateRegex + COMMAND ${CMAKE_COMMAND} -E env $ + ) + set_property( + TEST Kokkos_CoreUnitTest_PushFinalizeHookTerminateRegex + PROPERTY PASS_REGULAR_EXPRESSION "PASSED: I am the custom std::terminate handler." + ) + add_test( + NAME Kokkos_CoreUnitTest_PushFinalizeHookTerminateFails + COMMAND ${CMAKE_COMMAND} -E env $ + ) + set_property( + TEST Kokkos_CoreUnitTest_PushFinalizeHookTerminateFails + PROPERTY WILL_FAIL TRUE + ) +endif() -KOKKOS_ADD_TEST_EXECUTABLE( push_finalize_hook_terminate - SOURCES UnitTest_PushFinalizeHook_terminate.cpp -) - -KOKKOS_ADD_ADVANCED_TEST( CoreUnitTest_PushFinalizeHook_terminate - TEST_0 - EXEC push_finalize_hook_terminate - NUM_MPI_PROCS 1 - PASS_REGULAR_EXPRESSION - "PASSED: I am the custom std::terminate handler." - ALWAYS_FAIL_ON_ZERO_RETURN -) if(KOKKOS_ENABLE_TUNING) KOKKOS_ADD_EXECUTABLE_AND_TEST( CoreUnitTest_TuningBuiltins @@ -1243,7 +1278,7 @@ if (NOT KOKKOS_HAS_TRILINOS) ) add_test( NAME Kokkos_CoreUnitTest_DeviceAndThreads - COMMAND ${Python3_EXECUTABLE} -m unittest -v $/TestDeviceAndThreads.py + COMMAND ${Python3_EXECUTABLE} $/TestDeviceAndThreads.py -v ) endif() endif() diff --git a/lib/kokkos/core/unit_test/Makefile b/lib/kokkos/core/unit_test/Makefile index 202809d3fc..a4d65687e5 100644 --- a/lib/kokkos/core/unit_test/Makefile +++ b/lib/kokkos/core/unit_test/Makefile @@ -62,7 +62,7 @@ else STACK_TRACE_TERMINATE_FILTER := endif -TESTS = AtomicOperations_int AtomicOperations_unsignedint AtomicOperations_longint AtomicOperations_unsignedlongint AtomicOperations_longlongint AtomicOperations_double AtomicOperations_float AtomicOperations_complexdouble AtomicOperations_complexfloat AtomicViews Atomics BlockSizeDeduction Concepts Complex Crs DeepCopyAlignment FunctorAnalysis Init LocalDeepCopy MDRange_a MDRange_b MDRange_c MDRange_d MDRange_e MDRange_f Other ParallelScanRangePolicy RangePolicy RangePolicyRequire Reductions Reducers_a Reducers_b Reducers_c Reducers_d Reducers_e Reductions_DeviceView SharedAlloc TeamBasic TeamReductionScan TeamScratch TeamTeamSize TeamVectorRange UniqueToken ViewAPI_a ViewAPI_b ViewAPI_c ViewAPI_d ViewAPI_e ViewCopy_a ViewCopy_b ViewLayoutStrideAssignment ViewMapping_a ViewMapping_b ViewMapping_subview ViewOfClass WorkGraph View_64bit ViewResize +TESTS = AtomicOperations_int AtomicOperations_unsignedint AtomicOperations_longint AtomicOperations_unsignedlongint AtomicOperations_longlongint AtomicOperations_double AtomicOperations_float AtomicOperations_complexdouble AtomicOperations_complexfloat AtomicViews Atomics BlockSizeDeduction Concepts Complex Crs DeepCopyAlignment FunctorAnalysis Init LocalDeepCopy MDRange_a MDRange_b MDRange_c MDRange_d MDRange_e MDRange_f Other ParallelScanRangePolicy RangePolicy RangePolicyRequire Reductions Reducers_a Reducers_b Reducers_c Reducers_d Reducers_e Reductions_DeviceView SharedAlloc TeamBasic TeamReductionScan TeamScratch TeamTeamSize TeamVectorRange UniqueToken ViewAPI_a ViewAPI_b ViewAPI_c ViewAPI_d ViewAPI_e ViewCopy_a ViewCopy_b ViewCopy_c ViewLayoutStrideAssignment ViewMapping_a ViewMapping_b ViewMapping_subview ViewOfClass WorkGraph View_64bit ViewResize tmp := $(foreach device, $(KOKKOS_DEVICELIST), \ tmp2 := $(foreach test, $(TESTS), \ @@ -73,7 +73,7 @@ tmp := $(foreach device, $(KOKKOS_DEVICELIST), \ ) \ ) -GPU_SPACE_TESTS = SharedAlloc ViewAPI_a ViewAPI_b ViewAPI_c ViewAPI_d ViewAPI_e ViewCopy_a ViewCopy_b ViewMapping_a ViewMapping_b ViewMapping_subview +GPU_SPACE_TESTS = SharedAlloc ViewAPI_a ViewAPI_b ViewAPI_c ViewAPI_d ViewAPI_e ViewCopy_a ViewCopy_b ViewCopy_c ViewMapping_a ViewMapping_b ViewMapping_subview SUBVIEW_TESTS = SubView_a SubView_b SubView_c01 SubView_c02 SubView_c03 SubView_c04 SubView_c05 SubView_c06 SubView_c07 SubView_c08 SubView_c09 SubView_c10 SubView_c11 SubView_c12 SubView_c13 @@ -110,14 +110,14 @@ ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1) OBJ_CUDA += TestCuda_Init.o OBJ_CUDA += TestCuda_SharedAlloc.o TestCudaUVM_SharedAlloc.o TestCudaHostPinned_SharedAlloc.o OBJ_CUDA += TestCuda_RangePolicy.o TestCuda_RangePolicyRequire.o - OBJ_CUDA += TestCuda_ViewAPI_a.o TestCuda_ViewAPI_b.o TestCuda_ViewAPI_c.o TestCuda_ViewAPI_d.o TestCuda_ViewAPI_e.o TestCuda_ViewCopy_a.o TestCuda_ViewCopy_b.o + OBJ_CUDA += TestCuda_ViewAPI_a.o TestCuda_ViewAPI_b.o TestCuda_ViewAPI_c.o TestCuda_ViewAPI_d.o TestCuda_ViewAPI_e.o TestCuda_ViewCopy_a.o TestCuda_ViewCopy_b.o TestCuda_ViewCopy_c.o OBJ_CUDA += TestCuda_DeepCopyAlignment.o OBJ_CUDA += TestCuda_ViewMapping_a.o TestCuda_ViewMapping_b.o TestCuda_ViewMapping_subview.o TestCuda_ViewResize.o TestCuda_ViewLayoutStrideAssignment.o OBJ_CUDA += TestCudaUVM_ViewAPI_a.o TestCudaUVM_ViewAPI_b.o TestCudaUVM_ViewAPI_c.o TestCudaUVM_ViewAPI_d.o TestCudaUVM_ViewAPI_e.o - OBJ_CUDA += TestCudaUVM_ViewCopy_a.o TestCudaUVM_ViewCopy_b.o + OBJ_CUDA += TestCudaUVM_ViewCopy_a.o TestCudaUVM_ViewCopy_b.o TestCudaUVM_ViewCopy_c.o OBJ_CUDA += TestCudaUVM_ViewMapping_a.o TestCudaUVM_ViewMapping_b.o TestCudaUVM_ViewMapping_subview.o OBJ_CUDA += TestCudaHostPinned_ViewAPI_a.o TestCudaHostPinned_ViewAPI_b.o TestCudaHostPinned_ViewAPI_c.o TestCudaHostPinned_ViewAPI_d.o TestCudaHostPinned_ViewAPI_e.o - OBJ_CUDA += TestCudaHostPinned_ViewCopy_a.o TestCudaHostPinned_ViewCopy_b.o + OBJ_CUDA += TestCudaHostPinned_ViewCopy_a.o TestCudaHostPinned_ViewCopy_b.o TestCudaHostPinned_ViewCopy_c.o OBJ_CUDA += TestCudaHostPinned_ViewMapping_a.o TestCudaHostPinned_ViewMapping_b.o TestCudaHostPinned_ViewMapping_subview.o OBJ_CUDA += TestCuda_View_64bit.o OBJ_CUDA += TestCuda_ViewOfClass.o @@ -162,7 +162,7 @@ ifeq ($(KOKKOS_INTERNAL_USE_THREADS), 1) OBJ_THREADS += TestThreads_RangePolicy.o TestThreads_RangePolicyRequire.o OBJ_THREADS += TestThreads_View_64bit.o OBJ_THREADS += TestThreads_ViewAPI_a.o TestThreads_ViewAPI_b.o TestThreads_ViewAPI_c.o TestThreads_ViewAPI_d.o TestThreads_ViewAPI_e.o - OBJ_THREADS += TestThreads_ViewCopy_a.o TestThreads_ViewCopy_b.o + OBJ_THREADS += TestThreads_ViewCopy_a.o TestThreads_ViewCopy_b.o TestThreads_ViewCopy_c.o OBJ_THREADS += TestThreads_DeepCopyAlignment.o OBJ_THREADS += TestThreads_ViewMapping_a.o TestThreads_ViewMapping_b.o TestThreads_ViewMapping_subview.o TestThreads_ViewResize.o TestThreads_ViewLayoutStrideAssignment.o OBJ_THREADS += TestThreads_ViewOfClass.o @@ -198,7 +198,7 @@ ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 1) OBJ_OPENMP += TestOpenMP_RangePolicy.o TestOpenMP_RangePolicyRequire.o OBJ_OPENMP += TestOpenMP_View_64bit.o OBJ_OPENMP += TestOpenMP_ViewAPI_a.o TestOpenMP_ViewAPI_b.o TestOpenMP_ViewAPI_c.o TestOpenMP_ViewAPI_d.o TestOpenMP_ViewAPI_e.o - OBJ_OPENMP += TestOpenMP_DeepCopyAlignment.o TestOpenMP_ViewCopy_a.o TestOpenMP_ViewCopy_b.o + OBJ_OPENMP += TestOpenMP_DeepCopyAlignment.o TestOpenMP_ViewCopy_a.o TestOpenMP_ViewCopy_b.o TestOpenMP_ViewCopy_c.o OBJ_OPENMP += TestOpenMP_ViewMapping_a.o TestOpenMP_ViewMapping_b.o TestOpenMP_ViewMapping_subview.o TestOpenMP_ViewResize.o TestOpenMP_ViewLayoutStrideAssignment.o OBJ_OPENMP += TestOpenMP_ViewOfClass.o OBJ_OPENMP += TestOpenMP_SubView_a.o TestOpenMP_SubView_b.o @@ -237,7 +237,7 @@ ifeq ($(KOKKOS_INTERNAL_USE_OPENMPTARGET), 1) #OBJ_OPENMPTARGET += TestOpenMPTarget_SharedAlloc.o OBJ_OPENMPTARGET += TestOpenMPTarget_RangePolicy.o OBJ_OPENMPTARGET += TestOpenMPTarget_ViewAPI_a.o TestOpenMPTarget_ViewAPI_b.o TestOpenMPTarget_ViewAPI_c.o TestOpenMPTarget_ViewAPI_d.o #Some commented out code - #OBJ_OPENMPTARGET += TestOpenMPTarget_ViewAPI_e.o TestOpenMPTarget_ViewCopy_a.o TestOpenMPTarget_ViewCopy_b.o + #OBJ_OPENMPTARGET += TestOpenMPTarget_ViewAPI_e.o TestOpenMPTarget_ViewCopy_a.o TestOpenMPTarget_ViewCopy_b.o TestOpenMPTarget_ViewCopy_c.o OBJ_OPENMPTARGET += TestOpenMPTarget_DeepCopyAlignment.o OBJ_OPENMPTARGET += TestOpenMPTarget_ViewMapping_a.o OBJ_OPENMPTARGET += TestOpenMPTarget_ViewMapping_b.o @@ -292,7 +292,7 @@ ifeq ($(KOKKOS_INTERNAL_USE_HIP), 1) OBJ_HIP += TestHIP_Memory_Requirements.o OBJ_HIP += TestHIP_ParallelScanRangePolicy.o OBJ_HIP += TestHIPHostPinned_ViewAPI_a.o TestHIPHostPinned_ViewAPI_b.o TestHIPHostPinned_ViewAPI_c.o TestHIPHostPinned_ViewAPI_d.o TestHIPHostPinned_ViewAPI_e.o - OBJ_HIP += TestHIPHostPinned_ViewCopy_a.o TestHIPHostPinned_ViewCopy_b.o + OBJ_HIP += TestHIPHostPinned_ViewCopy_a.o TestHIPHostPinned_ViewCopy_b.o TestHIPHostPinned_ViewCopy_c.o OBJ_HIP += TestHIPHostPinned_ViewMapping_a.o TestHIPHostPinned_ViewMapping_b.o TestHIPHostPinned_ViewMapping_subview.o TARGETS += KokkosCore_UnitTest_HIP @@ -307,7 +307,7 @@ ifeq ($(KOKKOS_INTERNAL_USE_HPX), 1) OBJ_HPX += TestHPX_RangePolicy.o TestHPX_RangePolicyRequire.o OBJ_HPX += TestHPX_View_64bit.o OBJ_HPX += TestHPX_ViewAPI_a.o TestHPX_ViewAPI_b.o TestHPX_ViewAPI_c.o TestHPX_ViewAPI_d.o TestHPX_ViewAPI_e.o - OBJ_HPX += TestHPX_ViewCopy_a.o TestHPX_ViewCopy_b.o + OBJ_HPX += TestHPX_ViewCopy_a.o TestHPX_ViewCopy_b.o TestHPX_ViewCopy_c.o OBJ_HPX += TestHPX_ViewMapping_a.o TestHPX_ViewMapping_b.o TestHPX_ViewMapping_subview.o TestHPX_ViewResize.o OBJ_HPX += TestHPX_ViewOfClass.o OBJ_HPX += TestHPX_SubView_a.o TestHPX_SubView_b.o @@ -347,7 +347,7 @@ ifeq ($(KOKKOS_INTERNAL_USE_SERIAL), 1) OBJ_SERIAL += TestSerial_RangePolicy.o TestSerial_RangePolicyRequire.o OBJ_SERIAL += TestSerial_View_64bit.o OBJ_SERIAL += TestSerial_ViewAPI_a.o TestSerial_ViewAPI_b.o TestSerial_ViewAPI_c.o TestSerial_ViewAPI_d.o TestSerial_ViewAPI_e.o - OBJ_SERIAL += TestSerial_DeepCopyAlignment.o TestSerial_ViewCopy_a.o TestSerial_ViewCopy_b.o + OBJ_SERIAL += TestSerial_DeepCopyAlignment.o TestSerial_ViewCopy_a.o TestSerial_ViewCopy_b.o TestSerial_ViewCopy_c.o OBJ_SERIAL += TestSerial_ViewMapping_a.o TestSerial_ViewMapping_b.o TestSerial_ViewMapping_subview.o TestSerial_ViewResize.o TestSerial_ViewLayoutStrideAssignment.o OBJ_SERIAL += TestSerial_ViewOfClass.o OBJ_SERIAL += TestSerial_SubView_a.o TestSerial_SubView_b.o diff --git a/lib/kokkos/core/unit_test/TestAggregate.hpp b/lib/kokkos/core/unit_test/TestAggregate.hpp deleted file mode 100644 index f1316a7426..0000000000 --- a/lib/kokkos/core/unit_test/TestAggregate.hpp +++ /dev/null @@ -1,108 +0,0 @@ -//@HEADER -// ************************************************************************ -// -// Kokkos v. 4.0 -// Copyright (2022) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Part of Kokkos, under the Apache License v2.0 with LLVM Exceptions. -// See https://kokkos.org/LICENSE for license information. -// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception -// -//@HEADER - -#ifndef TEST_AGGREGATE_HPP -#define TEST_AGGREGATE_HPP - -#include - -namespace Test { - -template -void TestViewAggregate() { - using value_type = Kokkos::Array; - using analysis_1d = - Kokkos::Impl::ViewDataAnalysis; - - static_assert( - std::is_same >::value); - - using a32_traits = Kokkos::ViewTraits; - using flat_traits = - Kokkos::ViewTraits; - - static_assert( - std::is_same >::value); - static_assert( - std::is_same::value); - static_assert(a32_traits::rank == 2); - static_assert(a32_traits::rank_dynamic == 2); - - static_assert(std::is_void::value); - static_assert(flat_traits::rank == 3); - static_assert(flat_traits::rank_dynamic == 2); - static_assert(flat_traits::dimension::N2 == 32); - - using a32_type = Kokkos::View **, DeviceType>; - using a32_flat_type = typename a32_type::array_type; - - static_assert(std::is_same::value); - static_assert(std::is_same::value); - static_assert(a32_type::rank == 2); - static_assert(a32_flat_type::rank == 3); - - a32_type x("test", 4, 5); - a32_flat_type y(x); - - ASSERT_EQ(x.extent(0), 4u); - ASSERT_EQ(x.extent(1), 5u); - ASSERT_EQ(y.extent(0), 4u); - ASSERT_EQ(y.extent(1), 5u); - ASSERT_EQ(y.extent(2), 32u); - - // Initialize arrays from brace-init-list as for std::array. - // - // Comment: Clang will issue the following warning if we don't use double - // braces here (one for initializing the Kokkos::Array and one for - // initializing the sub-aggreagate C-array data member), - // - // warning: suggest braces around initialization of subobject - // - // but single brace syntax would be valid as well. - Kokkos::Array aggregate_initialization_syntax_1 = {{1.41, 3.14}}; - ASSERT_FLOAT_EQ(aggregate_initialization_syntax_1[0], 1.41); - ASSERT_FLOAT_EQ(aggregate_initialization_syntax_1[1], 3.14); - - Kokkos::Array aggregate_initialization_syntax_2{ - {0, 1, 2}}; // since C++11 - for (int i = 0; i < 3; ++i) { - ASSERT_EQ(aggregate_initialization_syntax_2[i], i); - } - - // Note that this is a valid initialization. - Kokkos::Array initialized_with_one_argument_missing = {{255, 255}}; - for (int i = 0; i < 2; ++i) { - ASSERT_DOUBLE_EQ(initialized_with_one_argument_missing[i], 255); - } - // But the following line would not compile - // Kokkos::Array< double, 3 > initialized_with_too_many{ { 1, 2, 3, 4 } }; - - // The code below must compile for zero-sized arrays. - using T = float; - - constexpr int N = 0; - Kokkos::Array a; - for (int i = 0; i < N; ++i) { - a[i] = T(); - } -} - -TEST(TEST_CATEGORY, view_aggregate) { TestViewAggregate(); } - -} // namespace Test - -#endif /* #ifndef TEST_AGGREGATE_HPP */ diff --git a/lib/kokkos/core/unit_test/TestArray.cpp b/lib/kokkos/core/unit_test/TestArray.cpp index 673d0036b7..cb713a1782 100644 --- a/lib/kokkos/core/unit_test/TestArray.cpp +++ b/lib/kokkos/core/unit_test/TestArray.cpp @@ -15,9 +15,19 @@ //@HEADER #include +#include namespace { +// nvcc errors on variables only used in static_asserts +// Passing those variables to this function should eliminate the warning +template +KOKKOS_FUNCTION constexpr void maybe_unused(Ts&&...) {} + +template +using equality_comparable = + decltype(std::declval() == std::declval()); + KOKKOS_FUNCTION constexpr bool test_array() { constexpr Kokkos::Array a{{1, 2}}; @@ -49,17 +59,6 @@ KOKKOS_FUNCTION constexpr bool test_array_structured_binding_support() { static_assert(test_array_structured_binding_support()); -template -KOKKOS_FUNCTION constexpr bool is_equal(L const& l, R const& r) { - if (std::size(l) != std::size(r)) return false; - - for (size_t i = 0; i != std::size(l); ++i) { - if (l[i] != r[i]) return false; - } - - return true; -} - // Disable ctad test for intel versions < 2021, see issue #6702 #if !defined(KOKKOS_COMPILER_INTEL) || KOKKOS_COMPILER_INTEL >= 2021 KOKKOS_FUNCTION constexpr bool test_array_ctad() { @@ -67,10 +66,180 @@ KOKKOS_FUNCTION constexpr bool test_array_ctad() { constexpr Kokkos::Array a{1, 2, 3, 5, x}; constexpr Kokkos::Array b{1, 2, 3, 5, x}; - return std::is_same_v && is_equal(a, b); + return std::is_same_v && a == b; } static_assert(test_array_ctad()); #endif +KOKKOS_FUNCTION constexpr bool test_array_aggregate_initialization() { + // Initialize arrays from brace-init-list as for std::array. + + Kokkos::Array aggregate_initialization_syntax_1 = {1.41f, 3.14f}; + if ((aggregate_initialization_syntax_1[0] != 1.41f) || + (aggregate_initialization_syntax_1[1] != 3.14f)) + return false; + + Kokkos::Array aggregate_initialization_syntax_2{ + {0, 1, 2}}; // since C++11 + if ((aggregate_initialization_syntax_2[0] != 0) || + (aggregate_initialization_syntax_2[1] != 1) || + (aggregate_initialization_syntax_2[2] != 2)) + return false; + + // Note that this is a valid initialization. + Kokkos::Array initialized_with_one_argument_missing = {{255, 255}}; + if ((initialized_with_one_argument_missing[0] != 255) || + (initialized_with_one_argument_missing[1] != 255) || + (initialized_with_one_argument_missing[2] != 0)) + return false; + + // But the following line would not compile + // Kokkos::Array< double, 3 > initialized_with_too_many{ { 1, 2, 3, 4 } }; + + return true; +} + +static_assert(test_array_aggregate_initialization()); + +// A few compilers, such as GCC 8.4, were erroring out when the function below +// appeared in a constant expression because +// Kokkos::Array::operator[] is non-constexpr. The issue +// disappears with GCC 9.1 (https://godbolt.org/z/TG4TEef1b). As a workaround, +// the static_assert was dropped and the [[maybe_unused]] is used as an attempt +// to silent warnings that the function is never used. +[[maybe_unused]] KOKKOS_FUNCTION void test_array_zero_sized() { + using T = float; + + // The code below must compile for zero-sized arrays. + constexpr int N = 0; + Kokkos::Array a; + for (int i = 0; i < N; ++i) { + a[i] = T(); + } +} + +constexpr bool test_array_const_qualified_element_type() { + Kokkos::Array a{255}; + return a[0] == 255; +} + +static_assert(test_array_const_qualified_element_type()); + +// User-defined type providing a sepcialization of kokkos_swap +struct MyInt { + int i; + + private: + friend constexpr KOKKOS_FUNCTION void kokkos_swap(MyInt& lhs, + MyInt& rhs) noexcept { + lhs.i = 255; + rhs.i = 127; + } +}; + +constexpr bool test_array_specialization_kokkos_swap() { + Kokkos::Array a{MyInt{1}, MyInt{2}}; + Kokkos::Array b{MyInt{11}, MyInt{22}}; + + // sanity check + if (a[0].i != 1 || a[1].i != 2 || b[0].i != 11 || b[1].i != 22) { + return false; + } + + using Kokkos::kokkos_swap; + kokkos_swap(a, b); + + // check that the user-definied kokkos_swap(MyInt) overload was called + if (a[0].i != 255 || a[1].i != 255 || b[0].i != 127 || b[1].i != 127) { + return false; + } + + return true; +} + +static_assert(test_array_specialization_kokkos_swap()); + +constexpr bool test_to_array() { + // copies a string literal + [[maybe_unused]] auto a1 = Kokkos::to_array("foo"); + static_assert(a1.size() == 4); + maybe_unused(a1); + + // deduces both element type and length + [[maybe_unused]] auto a2 = Kokkos::to_array({0, 2, 1, 3}); + static_assert(std::is_same_v>); + maybe_unused(a2); + +// gcc8, icc, and nvcc 11.3 do not support the implicit conversion +#if !(defined(KOKKOS_COMPILER_GNU) && (KOKKOS_COMPILER_GNU < 910)) && \ + !(defined(KOKKOS_COMPILER_INTEL) && (KOKKOS_COMPILER_INTEL < 2021)) && \ + !(defined(KOKKOS_COMPILER_NVCC) && (KOKKOS_COMPILER_NVCC < 1140)) + // deduces length with element type specified + // implicit conversion happens + [[maybe_unused]] auto a3 = Kokkos::to_array({0, 1, 3}); + static_assert(std::is_same_v>); + maybe_unused(a3); +#endif + + return true; +} + +static_assert(test_to_array()); + +constexpr bool test_array_equality_comparable() { + using C0 = Kokkos::Array; + using C2 = Kokkos::Array; + using C3 = Kokkos::Array; + using I0 = Kokkos::Array; + using I2 = Kokkos::Array; + using I3 = Kokkos::Array; + + static_assert(Kokkos::is_detected_v); + static_assert(!Kokkos::is_detected_v); + static_assert(!Kokkos::is_detected_v); + static_assert(!Kokkos::is_detected_v); + static_assert(!Kokkos::is_detected_v); + static_assert(!Kokkos::is_detected_v); + + static_assert(!Kokkos::is_detected_v); + static_assert(Kokkos::is_detected_v); + static_assert(!Kokkos::is_detected_v); + static_assert(!Kokkos::is_detected_v); + static_assert(!Kokkos::is_detected_v); + static_assert(!Kokkos::is_detected_v); + + static_assert(!Kokkos::is_detected_v); + static_assert(!Kokkos::is_detected_v); + static_assert(Kokkos::is_detected_v); + static_assert(!Kokkos::is_detected_v); + static_assert(!Kokkos::is_detected_v); + static_assert(!Kokkos::is_detected_v); + + static_assert(!Kokkos::is_detected_v); + static_assert(!Kokkos::is_detected_v); + static_assert(!Kokkos::is_detected_v); + static_assert(Kokkos::is_detected_v); + static_assert(!Kokkos::is_detected_v); + static_assert(!Kokkos::is_detected_v); + + static_assert(!Kokkos::is_detected_v); + static_assert(!Kokkos::is_detected_v); + static_assert(!Kokkos::is_detected_v); + static_assert(!Kokkos::is_detected_v); + static_assert(Kokkos::is_detected_v); + static_assert(!Kokkos::is_detected_v); + + static_assert(!Kokkos::is_detected_v); + static_assert(!Kokkos::is_detected_v); + static_assert(!Kokkos::is_detected_v); + static_assert(!Kokkos::is_detected_v); + static_assert(!Kokkos::is_detected_v); + static_assert(Kokkos::is_detected_v); + + return true; +} + +static_assert(test_array_equality_comparable()); + } // namespace diff --git a/lib/kokkos/core/unit_test/TestArrayOps.hpp b/lib/kokkos/core/unit_test/TestArrayOps.hpp index 0652857271..29a452b660 100644 --- a/lib/kokkos/core/unit_test/TestArrayOps.hpp +++ b/lib/kokkos/core/unit_test/TestArrayOps.hpp @@ -92,6 +92,31 @@ TEST(TEST_CATEGORY, array_element_access) { ASSERT_EQ(ca.data()[index], a[index]); } +TEST(TEST_CATEGORY, array_operator_equal) { + using A = Kokkos::Array; + constexpr A a{{3, 5}}; + constexpr A b{{3, 5}}; + constexpr A c{{5, 3}}; + + static_assert(a == b); + static_assert(!(a == c)); + static_assert(a != c); + + ASSERT_TRUE(a == b); + ASSERT_FALSE(a == c); + ASSERT_TRUE(a != c); + + using E = Kokkos::Array; + constexpr E e; + constexpr E f; + + static_assert(e == f); + static_assert(!(e != f)); + + ASSERT_TRUE(e == f); + ASSERT_FALSE(e != f); +} + TEST(TEST_CATEGORY, array_zero_capacity) { using A = Kokkos::Array; A e; @@ -111,6 +136,8 @@ TEST(TEST_CATEGORY, array_zero_data_nullptr) { ASSERT_EQ(ce.data(), nullptr); } +#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4 +KOKKOS_IMPL_DISABLE_DEPRECATED_WARNINGS_PUSH() TEST(TEST_CATEGORY, array_contiguous_capacity) { using A = Kokkos::Array::contiguous>; @@ -389,5 +416,7 @@ TEST(TEST_CATEGORY, array_strided_assignment) { ASSERT_EQ(e.max_size(), std::size(ee) / eStride); ASSERT_EQ(e[0], ee[0]); } +KOKKOS_IMPL_DISABLE_DEPRECATED_WARNINGS_POP() +#endif } // namespace diff --git a/lib/kokkos/core/unit_test/TestAtomicOperations.hpp b/lib/kokkos/core/unit_test/TestAtomicOperations.hpp index cd7ba47aa1..957ba9a7aa 100644 --- a/lib/kokkos/core/unit_test/TestAtomicOperations.hpp +++ b/lib/kokkos/core/unit_test/TestAtomicOperations.hpp @@ -459,9 +459,11 @@ bool AtomicOperationsTestIntegralType(int old_val_in, int update_in, int test) { case 12: return true; #else case 11: - return update_in >= 0 ? atomic_op_test( - old_val, update) - : true; + return (std::make_signed_t(update_in) >= 0 && + std::make_signed_t(old_val) >= 0) + ? atomic_op_test(old_val, + update) + : true; case 12: return update_in >= 0 ? atomic_op_test( old_val, update) diff --git a/lib/kokkos/core/unit_test/TestBitManipulationBuiltins.hpp b/lib/kokkos/core/unit_test/TestBitManipulationBuiltins.hpp index 2f3bcfe817..fe015404f1 100644 --- a/lib/kokkos/core/unit_test/TestBitManipulationBuiltins.hpp +++ b/lib/kokkos/core/unit_test/TestBitManipulationBuiltins.hpp @@ -827,12 +827,6 @@ struct TestBitCastFunction { } } -#if defined(KOKKOS_ENABLE_CUDA) && \ - defined(KOKKOS_COMPILER_NVHPC) // FIXME_NVHPC 23.7 - if constexpr (std::is_same_v) { - return; - } -#endif struct S { int i; diff --git a/lib/kokkos/core/unit_test/TestComplex.hpp b/lib/kokkos/core/unit_test/TestComplex.hpp index 5501a35b7f..ef6a21cd37 100644 --- a/lib/kokkos/core/unit_test/TestComplex.hpp +++ b/lib/kokkos/core/unit_test/TestComplex.hpp @@ -15,9 +15,26 @@ //@HEADER #include -#include #include +// Suppress "'long double' is treated as 'double' in device code" +#ifdef KOKKOS_COMPILER_NVCC +#ifdef __NVCC_DIAG_PRAGMA_SUPPORT__ +#pragma nv_diagnostic push +#pragma nv_diag_suppress 20208 +#else +#ifdef __CUDA_ARCH__ +#pragma diagnostic push +#pragma diag_suppress 20208 +#endif +#endif +#endif + +namespace { +template +KOKKOS_FUNCTION constexpr void maybe_unused(Ts &&...) noexcept {} +} // namespace + namespace Test { // Test construction and assignment @@ -532,4 +549,151 @@ TEST(TEST_CATEGORY, complex_operations_arithmetic_types_overloads) { Kokkos::complex>::value)); } +template +struct TestComplexStructuredBindings { + using exec_space = ExecSpace; + using value_type = double; + using complex_type = Kokkos::complex; + using device_view_type = Kokkos::View; + using host_view_type = typename device_view_type::HostMirror; + + device_view_type d_results; + host_view_type h_results; + + // tuple_size + static_assert(std::is_same_v::type, + std::integral_constant>); + + // tuple_element + static_assert( + std::is_same_v, value_type>); + static_assert( + std::is_same_v, value_type>); + + static void testgetreturnreferencetypes() { + complex_type m; + const complex_type c; + + // get lvalue + complex_type &ml = m; + static_assert(std::is_same_v(ml)), value_type &>); + static_assert(std::is_same_v(ml)), value_type &>); + + // get rvalue + complex_type &&mr = std::move(m); + static_assert( + std::is_same_v(std::move(mr))), value_type &&>); + static_assert( + std::is_same_v(std::move(mr))), value_type &&>); + + // get const lvalue + const complex_type &cl = c; + static_assert( + std::is_same_v(cl)), value_type const &>); + static_assert( + std::is_same_v(cl)), value_type const &>); + + // get const rvalue + complex_type const &&cr = std::move(c); + static_assert(std::is_same_v(std::move(cr))), + value_type const &&>); + static_assert(std::is_same_v(std::move(cr))), + value_type const &&>); + + maybe_unused(m, c, ml, mr, cl, cr); + } + + void testit() { + testgetreturnreferencetypes(); + + d_results = device_view_type("TestComplexStructuredBindings", 6); + h_results = Kokkos::create_mirror_view(d_results); + + Kokkos::parallel_for(Kokkos::RangePolicy(0, 1), *this); + Kokkos::fence(); + Kokkos::deep_copy(h_results, d_results); + + // get lvalue + ASSERT_FLOAT_EQ(h_results[0].real(), 2.); + ASSERT_FLOAT_EQ(h_results[0].imag(), 3.); + + // get rvalue + ASSERT_FLOAT_EQ(h_results[1].real(), 2.); + ASSERT_FLOAT_EQ(h_results[1].imag(), 3.); + + // get const lvalue + ASSERT_FLOAT_EQ(h_results[2].real(), 5.); + ASSERT_FLOAT_EQ(h_results[2].imag(), 7.); + + // get const rvalue + ASSERT_FLOAT_EQ(h_results[3].real(), 5.); + ASSERT_FLOAT_EQ(h_results[3].imag(), 7.); + + // swap real and imaginary + ASSERT_FLOAT_EQ(h_results[4].real(), 11.); + ASSERT_FLOAT_EQ(h_results[4].imag(), 13.); + ASSERT_FLOAT_EQ(h_results[5].real(), 13.); + ASSERT_FLOAT_EQ(h_results[5].imag(), 11.); + } + + KOKKOS_FUNCTION + void operator()(int) const { + complex_type m(2., 3.); + const complex_type c(5., 7.); + + // get lvalue + { + complex_type &ml = m; + auto &[mlr, mli] = ml; + d_results[0] = complex_type(mlr, mli); + } + + // get rvalue + { + complex_type &&mr = std::move(m); + auto &&[mrr, mri] = std::move(mr); + d_results[1] = complex_type(mrr, mri); + } + + // get const lvalue + { + const complex_type &cl = c; + auto &[clr, cli] = cl; + d_results[2] = complex_type(clr, cli); + } + + // get const rvalue + { + complex_type const &&cr = std::move(c); + auto &&[crr, cri] = std::move(cr); + d_results[3] = complex_type(crr, cri); + } + + // swap real and imaginary + { + complex_type z(11., 13.); + d_results[4] = z; + + auto &[zr, zi] = z; + Kokkos::kokkos_swap(zr, zi); + d_results[5] = z; + } + } +}; + +TEST(TEST_CATEGORY, complex_structured_bindings) { + TestComplexStructuredBindings test; + test.testit(); +} + } // namespace Test + +#ifdef KOKKOS_COMPILER_NVCC +#ifdef __NVCC_DIAG_PRAGMA_SUPPORT__ +#pragma nv_diagnostic pop +#else +#ifdef __CUDA_ARCH__ +#pragma diagnostic pop +#endif +#endif +#endif diff --git a/lib/kokkos/core/unit_test/TestExecSpaceThreadSafety.hpp b/lib/kokkos/core/unit_test/TestExecSpaceThreadSafety.hpp new file mode 100644 index 0000000000..a83355c51f --- /dev/null +++ b/lib/kokkos/core/unit_test/TestExecSpaceThreadSafety.hpp @@ -0,0 +1,327 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 4.0 +// Copyright (2022) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Part of Kokkos, under the Apache License v2.0 with LLVM Exceptions. +// See https://kokkos.org/LICENSE for license information. +// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception +// +//@HEADER + +#include +#include + +namespace { + +#ifdef KOKKOS_ENABLE_OPENMP +template +void run_threaded_test(const Lambda1 l1, const Lambda2 l2) { +#pragma omp parallel num_threads(2) + { + if (omp_get_thread_num() == 0) l1(); + if (omp_get_thread_num() == 1) l2(); + } +} +// We cannot run the multithreaded test when threads or HPX is enabled because +// we cannot launch a thread from inside another thread +#elif !defined(KOKKOS_ENABLE_THREADS) && !defined(KOKKOS_ENABLE_HPX) +template +void run_threaded_test(const Lambda1 l1, const Lambda2 l2) { + std::thread t1(l1); + std::thread t2(l2); + t1.join(); + t2.join(); +} +#else +template +void run_threaded_test(const Lambda1 l1, const Lambda2 l2) { + l1(); + l2(); +} +#endif + +// The idea for all of these tests is to access a View from kernels submitted by +// two different threads to the same execution space instance. If the kernels +// are executed concurrently, we expect to count too many increments. +void run_exec_space_thread_safety_range() { + constexpr int N = 10000000; + constexpr int M = 10; + + Kokkos::View view("view"); + Kokkos::View error("error"); + + auto lambda = [=]() { + TEST_EXECSPACE exec; + for (int j = 0; j < M; ++j) { + Kokkos::parallel_for( + Kokkos::RangePolicy(exec, 0, 1), KOKKOS_LAMBDA(int) { + Kokkos::atomic_store(view.data(), 0); + for (int i = 0; i < N; ++i) Kokkos::atomic_inc(view.data()); + if (Kokkos::atomic_load(view.data()) != N) + Kokkos::atomic_store(error.data(), 1); + }); + } + }; + + run_threaded_test(lambda, lambda); + + auto host_error = + Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace{}, error); + ASSERT_EQ(host_error(), 0); +} + +TEST(TEST_CATEGORY, exec_space_thread_safety_range) { +#ifdef KOKKOS_ENABLE_OPENACC // FIXME_OPENACC + if (std::is_same_v) + GTEST_SKIP() << "skipping since test is known to fail with OpenACC"; +#endif +#ifdef KOKKOS_ENABLE_OPENMPTARGET + if (std::is_same_v) + GTEST_SKIP() << "skipping since test is known to fail for OpenMPTarget"; +#endif + run_exec_space_thread_safety_range(); +} + +void run_exec_space_thread_safety_mdrange() { + constexpr int N = 1000000; + constexpr int M = 10; + + Kokkos::View view("view"); + Kokkos::View error("error"); + + auto lambda = [=]() { + TEST_EXECSPACE exec; + for (int j = 0; j < M; ++j) { + Kokkos::parallel_for( + Kokkos::MDRangePolicy>(exec, {0, 0}, + {1, 1}), + KOKKOS_LAMBDA(int, int) { + Kokkos::atomic_store(view.data(), 0); + for (int i = 0; i < N; ++i) Kokkos::atomic_inc(view.data()); + if (Kokkos::atomic_load(view.data()) != N) + Kokkos::atomic_store(error.data(), 1); + }); + } + }; + + run_threaded_test(lambda, lambda); + + auto host_error = + Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace{}, error); + ASSERT_EQ(host_error(), 0); +} + +TEST(TEST_CATEGORY, exec_space_thread_safety_mdrange) { +#ifdef KOKKOS_ENABLE_OPENMPTARGET + if (std::is_same_v) + GTEST_SKIP() << "skipping since test is known to fail for OpenMPTarget"; +#endif + run_exec_space_thread_safety_mdrange(); +} + +void run_exec_space_thread_safety_team_policy() { + constexpr int N = 1000000; + constexpr int M = 10; + + Kokkos::View view("view"); + Kokkos::View error("error"); + + auto lambda = [=]() { + TEST_EXECSPACE exec; + for (int j = 0; j < M; ++j) { + Kokkos::parallel_for( + Kokkos::TeamPolicy(exec, 1, 1, 1), + KOKKOS_LAMBDA(const Kokkos::TeamPolicy::member_type + &team_member) { + Kokkos::single(Kokkos::PerTeam(team_member), [=]() { + Kokkos::atomic_store(view.data(), 0); + for (int i = 0; i < N; ++i) Kokkos::atomic_inc(view.data()); + if (Kokkos::atomic_load(view.data()) != N) + Kokkos::atomic_store(error.data(), 1); + }); + }); + } + }; + + run_threaded_test(lambda, lambda); + + auto host_error = + Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace{}, error); + ASSERT_EQ(host_error(), 0); +} + +TEST(TEST_CATEGORY, exec_space_thread_safety_team_policy) { +// FIXME_OPENMPTARGET +#ifdef KOKKOS_ENABLE_OPENMPTARGET + if (std::is_same_v) + GTEST_SKIP() << "skipping for OpenMPTarget since the test is designed to " + "run with vector_length=1"; +#endif + run_exec_space_thread_safety_team_policy(); +} + +void run_exec_space_thread_safety_range_reduce() { + constexpr int N = 1000000; + constexpr int M = 10; + + Kokkos::View view("view"); + Kokkos::View error("error"); + + auto lambda = [=]() { + TEST_EXECSPACE exec; + for (int j = 0; j < M; ++j) { + Kokkos::parallel_reduce( + Kokkos::RangePolicy(exec, 0, 1), + KOKKOS_LAMBDA(int, int &update) { + Kokkos::atomic_store(view.data(), 0); + for (int i = 0; i < N; ++i) Kokkos::atomic_inc(view.data()); + if (Kokkos::atomic_load(view.data()) != N) ++update; + }, + error); + } + exec.fence(); + }; + + run_threaded_test(lambda, lambda); + + auto host_error = + Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace{}, error); + ASSERT_EQ(host_error(), 0); +} + +TEST(TEST_CATEGORY, exec_space_thread_safety_range_reduce) { + run_exec_space_thread_safety_range_reduce(); +} + +void run_exec_space_thread_safety_mdrange_reduce() { + constexpr int N = 1000000; + constexpr int M = 10; + + Kokkos::View view("view"); + Kokkos::View error("error"); + + auto lambda = [=]() { + TEST_EXECSPACE exec; + for (int j = 0; j < M; ++j) { + Kokkos::parallel_reduce( + Kokkos::MDRangePolicy>(exec, {0, 0}, + {1, 1}), + KOKKOS_LAMBDA(int, int, int &update) { + Kokkos::atomic_store(view.data(), 0); + for (int i = 0; i < N; ++i) Kokkos::atomic_inc(view.data()); + if (Kokkos::atomic_load(view.data()) != N) ++update; + }, + error); + } + exec.fence(); + }; + + run_threaded_test(lambda, lambda); + + auto host_error = + Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace{}, error); + ASSERT_EQ(host_error(), 0); +} + +TEST(TEST_CATEGORY, exec_space_thread_safety_mdrange_reduce) { +// FIXME_INTEL +#if defined(KOKKOS_COMPILER_INTEL) && defined(KOKKOS_ENABLE_OPENMP) + if (std::is_same_v) + GTEST_SKIP() << "skipping since test is known to fail for OpenMP using the " + "legacy Intel compiler"; +#endif + run_exec_space_thread_safety_mdrange_reduce(); +} + +void run_exec_space_thread_safety_team_policy_reduce() { + constexpr int N = 1000000; + constexpr int M = 10; + + Kokkos::View view("view"); + Kokkos::View error("error"); + + auto lambda = [=]() { + TEST_EXECSPACE exec; + for (int j = 0; j < M; ++j) { + Kokkos::parallel_reduce( + Kokkos::TeamPolicy(exec, 1, 1, 1), + KOKKOS_LAMBDA(const Kokkos::TeamPolicy::member_type + &team_member, + int &update) { + Kokkos::single(Kokkos::PerTeam(team_member), [=, &update]() { + Kokkos::atomic_store(view.data(), 0); + for (int i = 0; i < N; ++i) Kokkos::atomic_inc(view.data()); + if (Kokkos::atomic_load(view.data()) != N) ++update; + }); + }, + error); + } + }; + run_threaded_test(lambda, lambda); + + auto host_error = + Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace{}, error); + ASSERT_EQ(host_error(), 0); +} + +TEST(TEST_CATEGORY, exec_space_thread_safety_team_policy_reduce) { +// FIXME_OPENMPTARGET +#ifdef KOKKOS_ENABLE_OPENMPTARGET + if (std::is_same_v) + GTEST_SKIP() << "skipping for OpenMPTarget since the test is designed to " + "run with vector_length=1"; +#endif + // FIXME_SYCL +#if defined(KOKKOS_ENABLE_SYCL) && defined(KOKKOS_IMPL_ARCH_NVIDIA_GPU) + if (std::is_same_v) + GTEST_SKIP() << "skipping since test is know to fail with SYCL+Cuda"; +#endif + run_exec_space_thread_safety_team_policy_reduce(); +} + +void run_exec_space_thread_safety_range_scan() { + constexpr int N = 1000000; + constexpr int M = 10; + + Kokkos::View view("view"); + Kokkos::View error("error"); + + auto lambda = [=]() { + TEST_EXECSPACE exec; + for (int j = 0; j < M; ++j) { + Kokkos::parallel_scan( + Kokkos::RangePolicy(exec, 0, 1), + KOKKOS_LAMBDA(int, int &, const bool final) { + if (final) { + Kokkos::atomic_store(view.data(), 0); + for (int i = 0; i < N; ++i) Kokkos::atomic_inc(view.data()); + if (Kokkos::atomic_load(view.data()) != N) + Kokkos::atomic_store(error.data(), 1); + } + }); + } + exec.fence(); + }; + + run_threaded_test(lambda, lambda); + + auto host_error = + Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace{}, error); + ASSERT_EQ(host_error(), 0); +} + +TEST(TEST_CATEGORY, exec_space_thread_safety_range_scan) { +#ifdef KOKKOS_ENABLE_OPENACC // FIXME_OPENACC + if (std::is_same_v) + GTEST_SKIP() << "skipping since test is known to fail with OpenACC"; +#endif + run_exec_space_thread_safety_range_scan(); +} + +} // namespace diff --git a/lib/kokkos/core/unit_test/TestExecutionSpace.hpp b/lib/kokkos/core/unit_test/TestExecutionSpace.hpp index 983a5975af..d4142dee18 100644 --- a/lib/kokkos/core/unit_test/TestExecutionSpace.hpp +++ b/lib/kokkos/core/unit_test/TestExecutionSpace.hpp @@ -44,4 +44,60 @@ TEST(TEST_CATEGORY, execution_space_as_class_data_member) { } #endif +constexpr bool test_execspace_explicit_construction() { +#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4 +#ifdef KOKKOS_ENABLE_SERIAL + static_assert(std::is_convertible_v); +#endif +#ifdef KOKKOS_ENABLE_OPENMP + static_assert(std::is_convertible_v); +#endif +#ifdef KOKKOS_ENABLE_CUDA + static_assert(std::is_convertible_v); +#endif +#ifdef KOKKOS_ENABLE_HIP + static_assert(std::is_convertible_v); +#endif +#ifdef KOKKOS_ENABLE_HPX + static_assert(std::is_convertible_v); + static_assert( + std::is_convertible_v&&, + Kokkos::Experimental::HPX>); +#endif +#else +#ifdef KOKKOS_ENABLE_SERIAL + static_assert(!std::is_convertible_v); +#endif +#ifdef KOKKOS_ENABLE_OPENMP + static_assert(!std::is_convertible_v); +#endif +#ifdef KOKKOS_ENABLE_CUDA + static_assert(!std::is_convertible_v); +#endif +#ifdef KOKKOS_ENABLE_HIP + static_assert(!std::is_convertible_v); +#endif +#ifdef KOKKOS_ENABLE_HPX + static_assert(!std::is_convertible_v); + static_assert(!std::is_convertible_v< + hpx::execution::experimental::unique_any_sender<>&&, + Kokkos::Experimental::HPX>); +#endif +#endif + +#ifdef KOKKOS_ENABLE_OPENACC + static_assert(!std::is_convertible_v); +#endif +#ifdef KOKKOS_ENABLE_SYCL + static_assert( + !std::is_convertible_v); +#endif + + return true; +} + +static_assert(test_execspace_explicit_construction()); + } // namespace diff --git a/lib/kokkos/core/unit_test/TestGraph.hpp b/lib/kokkos/core/unit_test/TestGraph.hpp index 9a36d08f44..f9dc63d30c 100644 --- a/lib/kokkos/core/unit_test/TestGraph.hpp +++ b/lib/kokkos/core/unit_test/TestGraph.hpp @@ -21,6 +21,21 @@ namespace Test { +template +struct NoOpReduceFunctor { + KOKKOS_FUNCTION void operator()(int, ValueType&) const { + Kokkos::abort("Should never be called!"); + } + KOKKOS_FUNCTION void operator()(int, int, ValueType&) const { + Kokkos::abort("Should never be called!"); + } + KOKKOS_FUNCTION void operator()( + const typename Kokkos::TeamPolicy::member_type&, + ValueType&) const { + Kokkos::abort("Should never be called!"); + } +}; + template struct CountTestFunctor { using value_type = int; @@ -66,7 +81,7 @@ struct SetResultToViewFunctor { } }; -struct TEST_CATEGORY_FIXTURE(count_bugs) : public ::testing::Test { +struct TEST_CATEGORY_FIXTURE(graph) : public ::testing::Test { public: using count_functor = CountTestFunctor; using set_functor = SetViewToValueFunctor; @@ -88,7 +103,7 @@ struct TEST_CATEGORY_FIXTURE(count_bugs) : public ::testing::Test { } }; -TEST_F(TEST_CATEGORY_FIXTURE(count_bugs), launch_one) { +TEST_F(TEST_CATEGORY_FIXTURE(graph), launch_one) { auto graph = Kokkos::Experimental::create_graph([&](auto root) { root.then_parallel_for(1, count_functor{count, bugs, 0, 0}); @@ -101,7 +116,7 @@ TEST_F(TEST_CATEGORY_FIXTURE(count_bugs), launch_one) { ASSERT_EQ(0, bugs_host()); } -TEST_F(TEST_CATEGORY_FIXTURE(count_bugs), launch_one_rvalue) { +TEST_F(TEST_CATEGORY_FIXTURE(graph), launch_one_rvalue) { Kokkos::Experimental::create_graph(ex, [&](auto root) { root.then_parallel_for(1, count_functor{count, bugs, 0, 0}); }).submit(); @@ -112,7 +127,17 @@ TEST_F(TEST_CATEGORY_FIXTURE(count_bugs), launch_one_rvalue) { ASSERT_EQ(0, bugs_host()); } -TEST_F(TEST_CATEGORY_FIXTURE(count_bugs), launch_six) { +TEST_F(TEST_CATEGORY_FIXTURE(graph), launch_six) { +#ifdef KOKKOS_ENABLE_OPENMPTARGET // FIXME_OPENMPTARGET team_size incompatible + if (std::is_same_v) + GTEST_SKIP() << "skipping since OpenMPTarget can't use team_size 1"; +#endif +#if defined(KOKKOS_ENABLE_SYCL) && \ + !defined(SYCL_EXT_ONEAPI_GRAPH) // FIXME_SYCL + if (std::is_same_v) + GTEST_SKIP() << "skipping since test case is known to fail with SYCL"; +#endif + auto graph = Kokkos::Experimental::create_graph(ex, [&](auto root) { auto f_setup_count = root.then_parallel_for(1, set_functor{count, 0}); auto f_setup_bugs = root.then_parallel_for(1, set_functor{bugs, 0}); @@ -145,7 +170,7 @@ TEST_F(TEST_CATEGORY_FIXTURE(count_bugs), launch_six) { ASSERT_EQ(0, bugs_host()); } -TEST_F(TEST_CATEGORY_FIXTURE(count_bugs), when_all_cycle) { +TEST_F(TEST_CATEGORY_FIXTURE(graph), when_all_cycle) { view_type reduction_out{"reduction_out"}; view_host reduction_host{"reduction_host"}; Kokkos::Experimental::create_graph(ex, [&](auto root) { @@ -172,7 +197,7 @@ TEST_F(TEST_CATEGORY_FIXTURE(count_bugs), when_all_cycle) { // This test is disabled because we don't currently support copying to host, // even asynchronously. We _may_ want to do that eventually? -TEST_F(TEST_CATEGORY_FIXTURE(count_bugs), DISABLED_repeat_chain) { +TEST_F(TEST_CATEGORY_FIXTURE(graph), DISABLED_repeat_chain) { auto graph = Kokkos::Experimental::create_graph( ex, [&, count_host = count_host](auto root) { //---------------------------------------- @@ -198,10 +223,27 @@ TEST_F(TEST_CATEGORY_FIXTURE(count_bugs), DISABLED_repeat_chain) { //---------------------------------------- } -TEST_F(TEST_CATEGORY_FIXTURE(count_bugs), zero_work_reduce) { - auto graph = Kokkos::Experimental::create_graph(ex, [&](auto root) { - root.then_parallel_reduce(0, set_result_functor{bugs}, count); - }); +TEST_F(TEST_CATEGORY_FIXTURE(graph), zero_work_reduce) { + auto graph = Kokkos::Experimental::create_graph( + ex, [&](Kokkos::Experimental::GraphNodeRef root) { + NoOpReduceFunctor no_op_functor; + root.then_parallel_reduce(Kokkos::RangePolicy(0, 0), + no_op_functor, count) +#if !defined(KOKKOS_ENABLE_SYCL) || \ + defined(SYCL_EXT_ONEAPI_GRAPH) // FIXME_SYCL +#if !defined(KOKKOS_ENABLE_CUDA) && \ + !defined(KOKKOS_ENABLE_HIP) // FIXME_CUDA FIXME_HIP + .then_parallel_reduce( + Kokkos::MDRangePolicy>{{0, 0}, + {0, 0}}, + no_op_functor, count) +#endif + .then_parallel_reduce( + Kokkos::TeamPolicy{0, Kokkos::AUTO}, + no_op_functor, count) +#endif + ; + }); // These fences are only necessary because of the weirdness of how CUDA // UVM works on pre pascal cards. #if defined(KOKKOS_ENABLE_CUDA) && defined(KOKKOS_ENABLE_CUDA_UVM) && \ @@ -214,12 +256,15 @@ TEST_F(TEST_CATEGORY_FIXTURE(count_bugs), zero_work_reduce) { // UVM works on pre pascal cards. #if defined(KOKKOS_ENABLE_CUDA) && defined(KOKKOS_ENABLE_CUDA_UVM) && \ (defined(KOKKOS_ARCH_KEPLER) || defined(KOKKOS_ARCH_MAXWELL)) - Kokkos::fence(); + if constexpr (std::is_same_v) Kokkos::fence(); #endif - graph.submit(); // should reset to 0, but doesn't +#ifdef KOKKOS_ENABLE_HPX // FIXME_HPX graph.submit() isn't properly enqueued + if constexpr (std::is_same_v) + Kokkos::fence(); +#endif + graph.submit(); Kokkos::deep_copy(ex, count_host, count); ex.fence(); ASSERT_EQ(count_host(), 0); } - } // end namespace Test diff --git a/lib/kokkos/core/unit_test/TestLocalDeepCopy.hpp b/lib/kokkos/core/unit_test/TestLocalDeepCopy.hpp index 1ee23a47c4..c6ee687cf9 100644 --- a/lib/kokkos/core/unit_test/TestLocalDeepCopy.hpp +++ b/lib/kokkos/core/unit_test/TestLocalDeepCopy.hpp @@ -907,13 +907,7 @@ void impl_test_local_deepcopy_rangepolicy_rank_7(const int N) { #if defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA) TEST(TEST_CATEGORY, local_deepcopy_teampolicy_layoutleft) { using ExecSpace = TEST_EXECSPACE; -#if defined(KOKKOS_ENABLE_CUDA) && \ - defined(KOKKOS_COMPILER_NVHPC) // FIXME_NVHPC 23.7 - if (std::is_same_v) - GTEST_SKIP() - << "FIXME_NVHPC : Compiler bug affecting subviews of high rank Views"; -#endif - using ViewType = Kokkos::View; + using ViewType = Kokkos::View; { // Rank-1 impl_test_local_deepcopy_teampolicy_rank_1(8); @@ -940,13 +934,7 @@ TEST(TEST_CATEGORY, local_deepcopy_teampolicy_layoutleft) { //------------------------------------------------------------------------------------------------------------- TEST(TEST_CATEGORY, local_deepcopy_rangepolicy_layoutleft) { using ExecSpace = TEST_EXECSPACE; -#if defined(KOKKOS_ENABLE_CUDA) && \ - defined(KOKKOS_COMPILER_NVHPC) // FIXME_NVHPC 23.7 - if (std::is_same_v) - GTEST_SKIP() - << "FIXME_NVHPC : Compiler bug affecting subviews of high rank Views"; -#endif - using ViewType = Kokkos::View; + using ViewType = Kokkos::View; { // Rank-1 impl_test_local_deepcopy_rangepolicy_rank_1(8); @@ -973,12 +961,6 @@ TEST(TEST_CATEGORY, local_deepcopy_rangepolicy_layoutleft) { //------------------------------------------------------------------------------------------------------------- TEST(TEST_CATEGORY, local_deepcopy_teampolicy_layoutright) { using ExecSpace = TEST_EXECSPACE; -#if defined(KOKKOS_ENABLE_CUDA) && \ - defined(KOKKOS_COMPILER_NVHPC) // FIXME_NVHPC 23.7 - if (std::is_same_v) - GTEST_SKIP() - << "FIXME_NVHPC : Compiler bug affecting subviews of high rank Views"; -#endif using ViewType = Kokkos::View; { // Rank-1 @@ -1006,12 +988,6 @@ TEST(TEST_CATEGORY, local_deepcopy_teampolicy_layoutright) { //------------------------------------------------------------------------------------------------------------- TEST(TEST_CATEGORY, local_deepcopy_rangepolicy_layoutright) { using ExecSpace = TEST_EXECSPACE; -#if defined(KOKKOS_ENABLE_CUDA) && \ - defined(KOKKOS_COMPILER_NVHPC) // FIXME_NVHPC 23.7 - if (std::is_same_v) - GTEST_SKIP() - << "FIXME_NVHPC : Compiler bug affecting subviews of high rank Views"; -#endif using ViewType = Kokkos::View; diff --git a/lib/kokkos/core/unit_test/TestMDSpan.hpp b/lib/kokkos/core/unit_test/TestMDSpan.hpp index ef0bea1394..fa88b547a5 100644 --- a/lib/kokkos/core/unit_test/TestMDSpan.hpp +++ b/lib/kokkos/core/unit_test/TestMDSpan.hpp @@ -35,13 +35,19 @@ void test_mdspan_minimal_functional() { Kokkos::parallel_reduce( "CheckMinimalMDSpan", Kokkos::RangePolicy(0, N), KOKKOS_LAMBDA(int i, int& err) { +#if !defined(KOKKOS_ENABLE_OPENACC) Kokkos::mdspan> b_mds(a.data(), N); -#ifdef KOKKOS_ENABLE_CXX23 +#endif +#if !defined(KOKKOS_ENABLE_CXX17) && !defined(KOKKOS_ENABLE_CXX20) if (a_mds[i] != i) err++; +#if !defined(KOKKOS_ENABLE_OPENACC) if (b_mds[i] != i) err++; +#endif #else if (a_mds(i) != i) err++; +#if !defined(KOKKOS_ENABLE_OPENACC) if (b_mds(i) != i) err++; +#endif #endif }, errors); diff --git a/lib/kokkos/core/unit_test/TestMDSpanAtomicAccessor.hpp b/lib/kokkos/core/unit_test/TestMDSpanAtomicAccessor.hpp new file mode 100644 index 0000000000..04460e6419 --- /dev/null +++ b/lib/kokkos/core/unit_test/TestMDSpanAtomicAccessor.hpp @@ -0,0 +1,112 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 4.0 +// Copyright (2022) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Part of Kokkos, under the Apache License v2.0 with LLVM Exceptions. +// See https://kokkos.org/LICENSE for license information. +// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception +// +//@HEADER + +#include +#include + +#include +#ifndef KOKKOS_ENABLE_CXX17 +#include +#endif + +template +void test_atomic_accessor() { + using value_type = std::remove_const_t; + Kokkos::View v("V", 100); + + Kokkos::parallel_for( + Kokkos::RangePolicy(0, v.extent(0)), + KOKKOS_LAMBDA(int i) { v(i) = i; }); + + int errors; + using acc_t = Kokkos::Impl::AtomicAccessorRelaxed; + acc_t acc{}; + typename acc_t::data_handle_type ptr = v.data(); + + Kokkos::parallel_reduce( + Kokkos::RangePolicy(0, v.extent(0)), + KOKKOS_LAMBDA(int i, int& error) { + if (acc.access(ptr, i) != ptr[i]) error++; + if (acc.offset(ptr, i) != ptr + i) error++; + static_assert(std::is_same_v); + static_assert( + std::is_same_v>); + static_assert(std::is_same_v); + static_assert(std::is_same_v); + static_assert(std::is_same_v); + static_assert(std::is_same_v); + static_assert(std::is_nothrow_move_constructible_v); + static_assert(std::is_nothrow_move_assignable_v); + static_assert(std::is_nothrow_swappable_v); + static_assert(std::is_trivially_copyable_v); + static_assert(std::is_trivially_default_constructible_v); + static_assert(std::is_trivially_constructible_v); + static_assert(std::is_trivially_move_constructible_v); + static_assert(std::is_trivially_assignable_v); + static_assert(std::is_trivially_move_assignable_v); +#ifndef KOKKOS_ENABLE_CXX17 + static_assert(std::copyable); + static_assert(std::is_empty_v); +#endif + }, + errors); + ASSERT_EQ(errors, 0); +} + +void test_atomic_accessor_conversion() { + using ExecutionSpace = TEST_EXECSPACE; + using T = float; + using acc_t = Kokkos::Impl::AtomicAccessorRelaxed; + using const_acc_t = Kokkos::Impl::AtomicAccessorRelaxed; + using int_acc_t = Kokkos::Impl::AtomicAccessorRelaxed; + using defacc_t = Kokkos::default_accessor; + using const_defacc_t = Kokkos::default_accessor; + using int_defacc_t = Kokkos::default_accessor; + + Kokkos::parallel_for( + Kokkos::RangePolicy(0, 1), KOKKOS_LAMBDA(int) { + static_assert(std::is_constructible_v); + static_assert(std::is_convertible_v); + static_assert(!std::is_constructible_v); + static_assert(!std::is_constructible_v); + static_assert(std::is_constructible_v); + static_assert(std::is_constructible_v); + static_assert(!std::is_constructible_v); + static_assert(!std::is_constructible_v); + static_assert(std::is_constructible_v); + static_assert(std::is_constructible_v); + static_assert(std::is_constructible_v); + static_assert(std::is_constructible_v); + static_assert(!std::is_constructible_v); + static_assert(!std::is_constructible_v); + static_assert(std::is_convertible_v); + static_assert(std::is_convertible_v); + static_assert(std::is_convertible_v); + static_assert(std::is_convertible_v); + static_assert(!std::is_convertible_v); + static_assert(!std::is_convertible_v); + static_assert(!std::is_convertible_v); + }); +} + +TEST(TEST_CATEGORY, mdspan_atomic_accessor) { + using ExecutionSpace = TEST_EXECSPACE; + test_atomic_accessor(); + test_atomic_accessor(); +} diff --git a/lib/kokkos/core/unit_test/TestMDSpanConversion.hpp b/lib/kokkos/core/unit_test/TestMDSpanConversion.hpp new file mode 100644 index 0000000000..10123901c4 --- /dev/null +++ b/lib/kokkos/core/unit_test/TestMDSpanConversion.hpp @@ -0,0 +1,507 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 4.0 +// Copyright (2022) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Part of Kokkos, under the Apache License v2.0 with LLVM Exceptions. +// See https://kokkos.org/LICENSE for license information. +// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception +// +//@HEADER + +#include +#include + +#include +#include "experimental/__p0009_bits/layout_stride.hpp" + +namespace { + +template +struct TestViewMDSpanConversion { + using value_type = T; + + template + using layout_left_padded = Kokkos::Experimental::layout_left_padded; + + template + using layout_right_padded = + Kokkos::Experimental::layout_right_padded; + + struct TestAccessor { + using offset_policy = TestAccessor; + using element_type = value_type; + using reference = element_type &; + using data_handle_type = element_type *; + + constexpr TestAccessor() noexcept = default; + constexpr reference access(data_handle_type p, std::size_t i) noexcept { + return p[i]; + } + constexpr data_handle_type offset(data_handle_type p, + std::size_t i) noexcept { + return p + i; + } + }; + + template + static void test_conversion_from_mdspan( + Kokkos::View ref, + const MDSpanLayoutMapping &mapping) { + using unmanaged_view_type = + Kokkos::View>; + using natural_mdspan_type = typename Kokkos::Impl::MDSpanViewTraits< + typename unmanaged_view_type::traits>::mdspan_type; + using mapping_type = MDSpanLayoutMapping; + using mdspan_layout_type = typename MDSpanLayoutMapping::layout_type; + using extents_type = typename mapping_type::extents_type; + using mdspan_type = + Kokkos::mdspan; + + static_assert(std::is_constructible_v); + static_assert(std::is_convertible_v == + std::is_convertible_v); + // Manually create an mdspan from ref so we have a valid pointer to play + // with + const auto &exts = mapping.extents(); + auto mds = mdspan_type{ref.data(), mapping}; + + auto test_view = unmanaged_view_type(mds); + + ASSERT_EQ(test_view.data(), ref.data()); + ASSERT_EQ(test_view.data(), mds.data_handle()); + ASSERT_EQ(test_view.layout(), ref.layout()); + for (std::size_t r = 0; r < mdspan_type::rank(); ++r) { + ASSERT_EQ(test_view.extent(r), ref.extent(r)); + ASSERT_EQ(test_view.extent(r), exts.extent(r)); + } + } + + template + static void test_conversion_to_mdspan( + const MDSpanLayoutMapping &ref_layout_mapping, ViewType v) { + using view_type = ViewType; + using natural_mdspan_type = typename Kokkos::Impl::MDSpanViewTraits< + typename view_type::traits>::mdspan_type; + + static_assert(natural_mdspan_type::rank() == view_type::rank); + static_assert(std::is_same_v); + constexpr bool is_strided_layout = + std::is_same_v; + if constexpr (!is_strided_layout) { + static_assert(natural_mdspan_type::mapping_type::padding_value == + Kokkos::dynamic_extent); + } + // test conversion operator to natural mdspan + { + natural_mdspan_type cvt = v; + ASSERT_EQ(cvt.data_handle(), v.data()); + ASSERT_EQ(cvt.mapping(), ref_layout_mapping); + + if constexpr (!is_strided_layout && natural_mdspan_type::rank() > 1) { + ASSERT_EQ(cvt.mapping().stride(1), ref_layout_mapping.stride(1)); + } + } + // test to_mdspan() returning natural mdspan + { + auto cvt = v.to_mdspan(); + static_assert(std::is_same_v); + ASSERT_EQ(cvt.data_handle(), v.data()); + ASSERT_EQ(cvt.mapping(), ref_layout_mapping); + } + // test conversion operator to different mdspan type + { + using element_type = const typename natural_mdspan_type::element_type; + using const_acc_type = Kokkos::Impl::SpaceAwareAccessor< + typename ViewType::memory_space, + Kokkos::default_accessor>; + using mdspan_type = Kokkos::mdspan< + element_type, + Kokkos::dextents, + typename natural_mdspan_type::layout_type, const_acc_type>; + mdspan_type cvt = v; + ASSERT_EQ(cvt.data_handle(), v.data()); + ASSERT_EQ(cvt.mapping(), ref_layout_mapping); + } + } + + template + static void test_conversion_to_mdspan_with_accessor( + const MDSpanLayoutMapping &ref_layout_mapping, ViewType v, + const AccessorType &a) { + auto cvt = v.to_mdspan(a); + static_assert(decltype(cvt)::rank() == ViewType::rank); + static_assert(std::is_same_v); + ASSERT_EQ(cvt.data_handle(), v.data()); + ASSERT_EQ(cvt.mapping(), ref_layout_mapping); + } + + template + using natural_mdspan_type_for_view = typename Kokkos::Impl::MDSpanViewTraits< + typename ViewType::traits>::mdspan_type; + + static void run_test() { + // Verify we can only convert to compatible mdspans + static_assert(std::is_convertible_v< + Kokkos::View, + natural_mdspan_type_for_view>>); + static_assert( + std::is_convertible_v< + Kokkos::View, + natural_mdspan_type_for_view>>); + + // Do not cast const away + static_assert(!std::is_convertible_v< + Kokkos::View, + natural_mdspan_type_for_view>>); + + // Mismatched dim + static_assert(!std::is_convertible_v< + Kokkos::View, + natural_mdspan_type_for_view>>); + + // Mismatched layouts + static_assert( + !std::is_convertible_v, + natural_mdspan_type_for_view>>); + static_assert( + !std::is_convertible_v, + natural_mdspan_type_for_view>>); + // nvcc doesn't do CTAD properly here, making this way more verbose.. + // LayoutLeft + test_conversion_from_mdspan( + Kokkos::View("ref", + 7), + typename layout_left_padded<7>::template mapping< + Kokkos::dextents>{ + Kokkos::dextents(7)}); + + test_conversion_from_mdspan( + Kokkos::View("ref"), + typename layout_left_padded<7>::template mapping< + Kokkos::extents>{ + Kokkos::extents()}); + test_conversion_from_mdspan( + Kokkos::View("ref"), + typename layout_left_padded<7>::template mapping< + Kokkos::dextents>{ + Kokkos::dextents(7)}); + test_conversion_from_mdspan( + Kokkos::View("ref", + 7), + typename layout_left_padded<7>::template mapping< + Kokkos::extents>{ + Kokkos::extents()}); + + test_conversion_from_mdspan( + Kokkos::View("ref", + 7, 3), + typename layout_left_padded<7>::template mapping< + Kokkos::dextents>{ + Kokkos::dextents(7, 3)}); + test_conversion_from_mdspan( + Kokkos::View( + "ref"), + typename layout_left_padded<7>::template mapping< + Kokkos::extents>{ + Kokkos::extents()}); + test_conversion_from_mdspan( + Kokkos::View( + "ref"), + typename layout_left_padded<7>::template mapping< + Kokkos::dextents>{ + Kokkos::dextents(7, 3)}); + test_conversion_from_mdspan( + Kokkos::View("ref", + 7, 3), + typename layout_left_padded<7>::template mapping< + Kokkos::extents>{ + Kokkos::extents()}); + + // LayoutRight + test_conversion_from_mdspan( + Kokkos::View("ref", + 7), + typename layout_right_padded<7>::template mapping< + Kokkos::dextents>{ + Kokkos::dextents(7)}); + test_conversion_from_mdspan( + Kokkos::View("ref"), + typename layout_right_padded<7>::template mapping< + Kokkos::extents>{ + Kokkos::extents()}); + test_conversion_from_mdspan( + Kokkos::View("ref"), + typename layout_right_padded<7>::template mapping< + Kokkos::dextents>{ + Kokkos::dextents(7)}); + test_conversion_from_mdspan( + Kokkos::View("ref", + 7), + typename layout_right_padded<7>::template mapping< + Kokkos::extents>{ + Kokkos::extents()}); + + test_conversion_from_mdspan( + Kokkos::View("ref", + 3, 7), + typename layout_right_padded<7>::template mapping< + Kokkos::dextents>{ + Kokkos::dextents(3, 7)}); + test_conversion_from_mdspan( + Kokkos::View( + "ref"), + typename layout_right_padded<7>::template mapping< + Kokkos::extents>{ + Kokkos::extents()}); + test_conversion_from_mdspan( + Kokkos::View( + "ref"), + typename layout_right_padded<7>::template mapping< + Kokkos::dextents>{ + Kokkos::dextents(3, 7)}); + test_conversion_from_mdspan( + Kokkos::View("ref", + 3, 7), + typename layout_right_padded<7>::template mapping< + Kokkos::extents>{ + Kokkos::extents()}); + + // LayoutStride + { + const size_t strides[] = {2}; + test_conversion_from_mdspan( + Kokkos::View( + "ref", Kokkos::LayoutStride{7, 2}), + Kokkos::layout_stride::mapping>{ + Kokkos::mdspan_non_standard, Kokkos::dextents{7}, + strides}); + } + { + const size_t strides[] = {2}; + test_conversion_from_mdspan( + Kokkos::View( + "ref", Kokkos::LayoutStride{7, 2}), + Kokkos::layout_stride::mapping>{ + Kokkos::mdspan_non_standard, {}, strides}); + } + { + const size_t strides[] = {2}; + test_conversion_from_mdspan( + Kokkos::View( + "ref", Kokkos::LayoutStride{7, 2}), + Kokkos::layout_stride::mapping>{ + Kokkos::mdspan_non_standard, Kokkos::dextents{7}, + strides}); + } + { + const size_t strides[] = {2}; + test_conversion_from_mdspan( + Kokkos::View( + "ref", Kokkos::LayoutStride{7, 2}), + Kokkos::layout_stride::mapping>{ + Kokkos::mdspan_non_standard, Kokkos::extents(), + strides}); + } + + { + const size_t strides[] = {2, 4}; + test_conversion_from_mdspan( + Kokkos::View( + "ref", Kokkos::LayoutStride{7, 2, 3, 4}), + Kokkos::layout_stride::mapping>{ + Kokkos::mdspan_non_standard, + Kokkos::dextents(7, 3), strides}); + } + { + const size_t strides[] = {2, 4}; + test_conversion_from_mdspan( + Kokkos::View( + "ref", Kokkos::LayoutStride{7, 2, 3, 4}), + Kokkos::layout_stride::mapping>{ + Kokkos::mdspan_non_standard, Kokkos::extents(), + strides}); + } + { + const size_t strides[] = {2, 4}; + test_conversion_from_mdspan( + Kokkos::View( + "ref", Kokkos::LayoutStride{7, 2, 3, 4}), + Kokkos::layout_stride::mapping>{ + Kokkos::mdspan_non_standard, + Kokkos::dextents(7, 3), strides}); + } + { + const size_t strides[] = {2, 4}; + test_conversion_from_mdspan( + Kokkos::View( + "ref", Kokkos::LayoutStride{7, 2, 3, 4}), + Kokkos::layout_stride::mapping>{ + Kokkos::mdspan_non_standard, Kokkos::extents(), + strides}); + } + + // Conversion to mdspan + test_conversion_to_mdspan( + layout_left_padded::mapping< + Kokkos::extents>({}, 4), + Kokkos::View("v", 4)); + test_conversion_to_mdspan( + layout_left_padded::mapping< + Kokkos::extents>({}, 4), + Kokkos::View("v", 4, + 7)); + + test_conversion_to_mdspan( + layout_right_padded::mapping< + Kokkos::extents>({}, 4), + Kokkos::View("v", + 4)); + test_conversion_to_mdspan( + layout_right_padded::mapping< + Kokkos::extents>({}, 7), + Kokkos::View("v", 4, + 7)); + + { + const size_t strides[] = {5}; + test_conversion_to_mdspan( + Kokkos::layout_stride::mapping>( + Kokkos::mdspan_non_standard, {}, strides), + Kokkos::View( + "v", Kokkos::LayoutStride{4, 5})); + } + { + const size_t strides[] = {5, 9}; + test_conversion_to_mdspan( + Kokkos::layout_stride::mapping>( + Kokkos::mdspan_non_standard, {}, strides), + Kokkos::View( + "v", Kokkos::LayoutStride{4, 5, 7, 9})); + } + + // Aligned types (for padded layouts) + test_conversion_to_mdspan( + layout_left_padded::mapping< + Kokkos::extents>({}, 128), + Kokkos::View( + Kokkos::view_alloc("v", Kokkos::AllowPadding), 127, 7)); + + test_conversion_to_mdspan( + layout_right_padded::mapping< + Kokkos::extents>({}, 128), + Kokkos::View( + Kokkos::view_alloc("v", Kokkos::AllowPadding), 7, 127)); + + // Conversion with standard default_accessor + + test_conversion_to_mdspan_with_accessor( + layout_left_padded::mapping< + Kokkos::extents>({}, 4), + Kokkos::View("v", 4), + Kokkos::default_accessor{}); + test_conversion_to_mdspan_with_accessor( + layout_left_padded::mapping< + Kokkos::extents>({}, 4), + Kokkos::View("v", 4, + 7), + Kokkos::default_accessor{}); + + test_conversion_to_mdspan_with_accessor( + layout_right_padded::mapping< + Kokkos::extents>({}, 4), + Kokkos::View("v", 4), + Kokkos::default_accessor{}); + test_conversion_to_mdspan_with_accessor( + layout_right_padded::mapping< + Kokkos::extents>({}, 7), + Kokkos::View("v", 4, + 7), + Kokkos::default_accessor{}); + + { + const size_t strides[] = {5}; + test_conversion_to_mdspan_with_accessor( + Kokkos::layout_stride::mapping>( + Kokkos::mdspan_non_standard, {}, strides), + Kokkos::View( + "v", Kokkos::LayoutStride{4, 5}), + Kokkos::default_accessor{}); + } + { + const size_t strides[] = {5, 9}; + test_conversion_to_mdspan_with_accessor( + Kokkos::layout_stride::mapping>( + Kokkos::mdspan_non_standard, {}, strides), + Kokkos::View( + "v", Kokkos::LayoutStride{4, 5, 7, 9}), + Kokkos::default_accessor{}); + } + + // Conversion with a test accessor + + test_conversion_to_mdspan_with_accessor( + layout_left_padded::mapping< + Kokkos::extents>({}, 4), + Kokkos::View("v", 4), + TestAccessor{}); + test_conversion_to_mdspan_with_accessor( + layout_left_padded::mapping< + Kokkos::extents>({}, 4), + Kokkos::View("v", 4, + 7), + TestAccessor{}); + + test_conversion_to_mdspan_with_accessor( + layout_right_padded::mapping< + Kokkos::extents>({}, 4), + Kokkos::View("v", 4), + TestAccessor{}); + test_conversion_to_mdspan_with_accessor( + layout_right_padded::mapping< + Kokkos::extents>({}, 7), + Kokkos::View("v", 4, + 7), + TestAccessor{}); + + { + const size_t strides[] = {5}; + test_conversion_to_mdspan_with_accessor( + Kokkos::layout_stride::mapping>( + Kokkos::mdspan_non_standard, {}, strides), + Kokkos::View( + "v", Kokkos::LayoutStride{4, 5}), + TestAccessor{}); + } + { + const size_t strides[] = {5, 9}; + test_conversion_to_mdspan_with_accessor( + Kokkos::layout_stride::mapping>( + Kokkos::mdspan_non_standard, {}, strides), + Kokkos::View( + "v", Kokkos::LayoutStride{4, 5, 7, 9}), + TestAccessor{}); + } + } +}; + +TEST(TEST_CATEGORY, view_mdspan_conversion) { + TestViewMDSpanConversion::run_test(); + TestViewMDSpanConversion::run_test(); + TestViewMDSpanConversion::run_test(); +} + +} // namespace diff --git a/lib/kokkos/core/unit_test/TestMathematicalConstants.hpp b/lib/kokkos/core/unit_test/TestMathematicalConstants.hpp index e446d81321..f52bfeaff7 100644 --- a/lib/kokkos/core/unit_test/TestMathematicalConstants.hpp +++ b/lib/kokkos/core/unit_test/TestMathematicalConstants.hpp @@ -63,8 +63,7 @@ struct TestMathematicalConstants { KOKKOS_FUNCTION void use_on_device() const { #if defined(KOKKOS_COMPILER_NVCC) || defined(KOKKOS_ENABLE_OPENMPTARGET) || \ - defined(KOKKOS_ENABLE_OPENACC) || \ - defined(KOKKOS_COMPILER_NVHPC) // FIXME_NVHPC 23.7 + defined(KOKKOS_ENABLE_OPENACC) take_by_value(Trait::value); #else (void)take_address_of(Trait::value); diff --git a/lib/kokkos/core/unit_test/TestMathematicalFunctions.hpp b/lib/kokkos/core/unit_test/TestMathematicalFunctions.hpp index ad035d4e4b..f996c61a52 100644 --- a/lib/kokkos/core/unit_test/TestMathematicalFunctions.hpp +++ b/lib/kokkos/core/unit_test/TestMathematicalFunctions.hpp @@ -1585,34 +1585,24 @@ struct TestIsFinite { Kokkos::printf("failed isfinite(float)\n"); } #if !(defined(KOKKOS_ENABLE_CUDA) && defined(KOKKOS_COMPILER_MSVC)) - if (!isfinite(static_cast(2.f)) -#ifndef KOKKOS_COMPILER_NVHPC // FIXME_NVHPC 23.7 - || isfinite(quiet_NaN::value) || + if (!isfinite(static_cast(2.f)) || + isfinite(quiet_NaN::value) || isfinite(signaling_NaN::value) || - isfinite(infinity::value) -#endif - ) { + isfinite(infinity::value)) { ++e; Kokkos::printf("failed isfinite(KE::half_t)\n"); } - if (!isfinite(static_cast(2.f)) -#ifndef KOKKOS_COMPILER_NVHPC // FIXME_NVHPC 23.7 - || isfinite(quiet_NaN::value) || + if (!isfinite(static_cast(2.f)) || + isfinite(quiet_NaN::value) || isfinite(signaling_NaN::value) || - isfinite(infinity::value) -#endif - ) { + isfinite(infinity::value)) { ++e; Kokkos::printf("failed isfinite(KE::bhalf_t)\n"); } #endif - if (!isfinite(3.) -#ifndef KOKKOS_COMPILER_NVHPC // FIXME_NVHPC 23.7 - || isfinite(quiet_NaN::value) || + if (!isfinite(3.) || isfinite(quiet_NaN::value) || isfinite(signaling_NaN::value) || - isfinite(infinity::value) -#endif - ) { + isfinite(infinity::value)) { ++e; Kokkos::printf("failed isfinite(double)\n"); } @@ -1666,33 +1656,24 @@ struct TestIsInf { Kokkos::printf("failed isinf(float)\n"); } #if !(defined(KOKKOS_ENABLE_CUDA) && defined(KOKKOS_COMPILER_MSVC)) - if (isinf(static_cast(2.f)) -#ifndef KOKKOS_COMPILER_NVHPC // FIXME_NVHPC 23.7 - || isinf(quiet_NaN::value) || + if (isinf(static_cast(2.f)) || + isinf(quiet_NaN::value) || isinf(signaling_NaN::value) || - !isinf(infinity::value) -#endif - ) { + !isinf(infinity::value)) { ++e; Kokkos::printf("failed isinf(KE::half_t)\n"); } - if (isinf(static_cast(2.f)) -#ifndef KOKKOS_COMPILER_NVHPC // FIXME_NVHPC 23.7 - || isinf(quiet_NaN::value) || + if (isinf(static_cast(2.f)) || + isinf(quiet_NaN::value) || isinf(signaling_NaN::value) || - !isinf(infinity::value) -#endif - ) { + !isinf(infinity::value)) { ++e; Kokkos::printf("failed isinf(KE::bhalf_t)\n"); } #endif - if (isinf(3.) -#ifndef KOKKOS_COMPILER_NVHPC // FIXME_NVHPC 23.7 - || isinf(quiet_NaN::value) || - isinf(signaling_NaN::value) || !isinf(infinity::value) -#endif - ) { + if (isinf(3.) || isinf(quiet_NaN::value) || + isinf(signaling_NaN::value) || + !isinf(infinity::value)) { ++e; Kokkos::printf("failed isinf(double)\n"); } @@ -1746,32 +1727,23 @@ struct TestIsNaN { Kokkos::printf("failed isnan(float)\n"); } #if !(defined(KOKKOS_ENABLE_CUDA) && defined(KOKKOS_COMPILER_MSVC)) - if (isnan(static_cast(2.f)) -#ifndef KOKKOS_COMPILER_NVHPC // FIXME_NVHPC 23.7 - || !isnan(quiet_NaN::value) || + if (isnan(static_cast(2.f)) || + !isnan(quiet_NaN::value) || !isnan(signaling_NaN::value) || - isnan(infinity::value) -#endif - ) { + isnan(infinity::value)) { ++e; Kokkos::printf("failed isnan(KE::half_t)\n"); } - if (isnan(static_cast(2.f)) -#ifndef KOKKOS_COMPILER_NVHPC // FIXME_NVHPC 23.7 - || !isnan(quiet_NaN::value) || + if (isnan(static_cast(2.f)) || + !isnan(quiet_NaN::value) || !isnan(signaling_NaN::value) || - isnan(infinity::value) -#endif - ) { + isnan(infinity::value)) { ++e; Kokkos::printf("failed isnan(KE::bhalf_t)\n"); } - if (isnan(3.) -#ifndef KOKKOS_COMPILER_NVHPC // FIXME_NVHPC 23.7 - || !isnan(quiet_NaN::value) || - !isnan(signaling_NaN::value) || isnan(infinity::value) -#endif - ) { + if (isnan(3.) || !isnan(quiet_NaN::value) || + !isnan(signaling_NaN::value) || + isnan(infinity::value)) { ++e; Kokkos::printf("failed isnan(double)\n"); } diff --git a/lib/kokkos/core/unit_test/TestMultiGPU.hpp b/lib/kokkos/core/unit_test/TestMultiGPU.hpp new file mode 100644 index 0000000000..aad2fa45f4 --- /dev/null +++ b/lib/kokkos/core/unit_test/TestMultiGPU.hpp @@ -0,0 +1,184 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 4.0 +// Copyright (2022) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Part of Kokkos, under the Apache License v2.0 with LLVM Exceptions. +// See https://kokkos.org/LICENSE for license information. +// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception +// +//@HEADER + +#include + +namespace { + +void test_policies(TEST_EXECSPACE exec0, Kokkos::View v0, + TEST_EXECSPACE exec, Kokkos::View v) { + using MemorySpace = typename TEST_EXECSPACE::memory_space; + + exec.fence(); + exec0.fence(); + + Kokkos::deep_copy(exec, v, 5); + Kokkos::deep_copy(exec0, v0, 5); + + Kokkos::deep_copy(v, v0); + + int sum; + int sum0; + + Kokkos::parallel_for("Test::Range_0", + Kokkos::RangePolicy(exec0, 0, 100), + Test::FunctorRange(v0)); + Kokkos::parallel_for("Test::Range", + Kokkos::RangePolicy(exec, 0, 100), + Test::FunctorRange(v)); + exec.fence(); + exec0.fence(); + Kokkos::parallel_reduce( + "Test::RangeReduce_0", + Kokkos::RangePolicy>(exec0, + 0, 100), + Test::FunctorRangeReduce(v0), sum0); + Kokkos::parallel_reduce( + "Test::RangeReduce", + Kokkos::RangePolicy>(exec, 0, + 100), + Test::FunctorRangeReduce(v), sum); + ASSERT_EQ(600, sum0); + ASSERT_EQ(600, sum); + + Kokkos::parallel_for("Test::MDRange_0", + Kokkos::MDRangePolicy>( + exec0, {0, 0}, {10, 10}), + Test::FunctorMDRange(v0)); + Kokkos::parallel_for("Test::MDRange", + Kokkos::MDRangePolicy>( + exec, {0, 0}, {10, 10}), + Test::FunctorMDRange(v)); + Kokkos::parallel_reduce("Test::MDRangeReduce_0", + Kokkos::MDRangePolicy, + Kokkos::LaunchBounds<128, 2>>( + exec0, {0, 0}, {10, 10}), + Test::FunctorMDRangeReduce(v0), sum0); + Kokkos::parallel_reduce("Test::MDRangeReduce", + Kokkos::MDRangePolicy, + Kokkos::LaunchBounds<128, 2>>( + exec, {0, 0}, {10, 10}), + Test::FunctorMDRangeReduce(v), sum); + ASSERT_EQ(700, sum0); + ASSERT_EQ(700, sum); + + Kokkos::parallel_for("Test::Team_0", + Kokkos::TeamPolicy(exec0, 10, 10), + Test::FunctorTeam(v0)); + Kokkos::parallel_for("Test::Team", + Kokkos::TeamPolicy(exec, 10, 10), + Test::FunctorTeam(v)); + Kokkos::parallel_reduce( + "Test::Team_0", + Kokkos::TeamPolicy>(exec0, + 10, 10), + Test::FunctorTeamReduce(v0), sum0); + Kokkos::parallel_reduce( + "Test::Team", + Kokkos::TeamPolicy>(exec, 10, + 10), + Test::FunctorTeamReduce(v), sum); + ASSERT_EQ(800, sum0); + ASSERT_EQ(800, sum); +} + +struct ScratchFunctor { + int scratch_size; + int R; + + ScratchFunctor(int scratch_size_, int R_) + : scratch_size(scratch_size_), R(R_) {} + + KOKKOS_FUNCTION + void operator()(const Kokkos::TeamPolicy::member_type &team, + int &error_accum) const { + Kokkos::View scratch_mem( + team.team_scratch(1), scratch_size); + + // Initialize scratch memory + Kokkos::parallel_for(Kokkos::TeamVectorRange(team, 0, scratch_size), + [&](int i) { scratch_mem(i) = 0; }); + team.team_barrier(); + + // Increment each entry in scratch memory R times + for (int r = 0; r < R; ++r) { + Kokkos::parallel_for(Kokkos::TeamVectorRange(team, 0, scratch_size), + [&](int i) { scratch_mem(i) += 1; }); + } + team.team_barrier(); + + // Check that each scratch entry has been incremented exactly R times + int team_error_accum; + auto R_loc = R; // avoid implicit capture of this + Kokkos::parallel_reduce( + Kokkos::TeamVectorRange(team, 0, scratch_size), + [&](int i, int &tsum) { + if (scratch_mem(i) != R_loc) { + tsum += 1; + } + }, + team_error_accum); + Kokkos::single(Kokkos::PerTeam(team), + [&]() { error_accum += team_error_accum; }); + } +}; + +void test_scratch(TEST_EXECSPACE exec0, TEST_EXECSPACE exec1) { + constexpr int N = 10; + constexpr int R = 1000; + constexpr int scratch_size = 100; + using ScratchType = Kokkos::View; + + // Test allocating and using scratch space + ScratchFunctor f(scratch_size, R); + + auto policy0 = + Kokkos::TeamPolicy(exec0, N, 10) + .set_scratch_size( + 1, Kokkos::PerTeam(ScratchType::shmem_size(scratch_size))); + auto policy1 = + Kokkos::TeamPolicy(exec1, N, 10) + .set_scratch_size( + 1, Kokkos::PerTeam(ScratchType::shmem_size(scratch_size))); + + int error0, error1; + + Kokkos::parallel_reduce("test_scratch_device_0", policy0, f, error0); + Kokkos::parallel_reduce("test_scratch_device_1", policy1, f, error1); + ASSERT_EQ(error0, 0); + ASSERT_EQ(error1, 0); + + // Request larger scratch size to trigger a realloc and test + const auto new_scratch_size = scratch_size + 10; + ScratchFunctor f_more_scratch(new_scratch_size, R); + + auto policy0_more_scratch = + Kokkos::TeamPolicy(exec0, N, 10) + .set_scratch_size( + 1, Kokkos::PerTeam(ScratchType::shmem_size(new_scratch_size))); + auto policy1_more_scratch = + Kokkos::TeamPolicy(exec1, N, 10) + .set_scratch_size( + 1, Kokkos::PerTeam(ScratchType::shmem_size(new_scratch_size))); + + Kokkos::parallel_reduce("test_realloc_scratch_device_0", policy0_more_scratch, + f_more_scratch, error0); + Kokkos::parallel_reduce("test_realloc_scratch_device_1", policy1_more_scratch, + f_more_scratch, error1); + ASSERT_EQ(error0, 0); + ASSERT_EQ(error1, 0); +} +} // namespace diff --git a/lib/kokkos/core/unit_test/TestNestedReducerCTAD.cpp b/lib/kokkos/core/unit_test/TestNestedReducerCTAD.cpp new file mode 100644 index 0000000000..95493a5874 --- /dev/null +++ b/lib/kokkos/core/unit_test/TestNestedReducerCTAD.cpp @@ -0,0 +1,246 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 4.0 +// Copyright (2022) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Part of Kokkos, under the Apache License v2.0 with LLVM Exceptions. +// See https://kokkos.org/LICENSE for license information. +// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception +// +//@HEADER + +#include + +namespace { + +struct TestNestedReducerCTAD { + using MemorySpace = Kokkos::DefaultExecutionSpace::memory_space; + using ScalarType = int; + using IndexType = int; + using TeamPolicy = Kokkos::TeamPolicy; + using TeamHandle = TeamPolicy::member_type; + + struct FakeComparator { + template + KOKKOS_FUNCTION bool operator()(T const&, T const&) const { + return true; + } + }; + + template + struct FakeFunctor { + KOKKOS_FUNCTION void operator()(int, ValueType&) const {} + }; + + template + KOKKOS_FUNCTION static void check_types([ + [maybe_unused]] ReducerTypeToCheck const& reducer) { + static_assert(std::is_same_v); + } + + KOKKOS_FUNCTION void operator()([ + [maybe_unused]] TeamHandle const& team_handle) const { + { + using ReducerTypeExpected = Kokkos::Sum; + using ValueType = ReducerTypeExpected::value_type; + Kokkos::View view; + Kokkos::Sum reducer(view); + check_types(reducer); + } + + { + using ReducerTypeExpected = Kokkos::Prod; + using ValueType = ReducerTypeExpected::value_type; + Kokkos::View view; + Kokkos::Prod reducer(view); + check_types(reducer); + } + + { + using ReducerTypeExpected = Kokkos::Min; + using ValueType = ReducerTypeExpected::value_type; + Kokkos::View view; + Kokkos::Min reducer(view); + check_types(reducer); + } + + { + using ReducerTypeExpected = Kokkos::Max; + using ValueType = ReducerTypeExpected::value_type; + Kokkos::View view; + Kokkos::Max reducer(view); + check_types(reducer); + } + + { + using ReducerTypeExpected = Kokkos::LAnd; + using ValueType = ReducerTypeExpected::value_type; + Kokkos::View view; + Kokkos::LAnd reducer(view); + check_types(reducer); + } + + { + using ReducerTypeExpected = Kokkos::LOr; + using ValueType = ReducerTypeExpected::value_type; + Kokkos::View view; + Kokkos::LOr reducer(view); + check_types(reducer); + } + + { + using ReducerTypeExpected = Kokkos::BAnd; + using ValueType = ReducerTypeExpected::value_type; + Kokkos::View view; + Kokkos::BAnd reducer(view); + check_types(reducer); + } + + { + using ReducerTypeExpected = Kokkos::BOr; + using ValueType = ReducerTypeExpected::value_type; + Kokkos::View view; + Kokkos::BOr reducer(view); + check_types(reducer); + } + + { + using ReducerTypeExpected = + Kokkos::MinLoc; + using ValueType = ReducerTypeExpected::value_type; + Kokkos::View view; + Kokkos::MinLoc reducer(view); + check_types(reducer); + } + + { + using ReducerTypeExpected = + Kokkos::MaxLoc; + using ValueType = ReducerTypeExpected::value_type; + Kokkos::View view; + Kokkos::MaxLoc reducer(view); + check_types(reducer); + } + + { + using ReducerTypeExpected = Kokkos::MinMax; + using ValueType = ReducerTypeExpected::value_type; + Kokkos::View view; + Kokkos::MinMax reducer(view); + check_types(reducer); + } + + { + using ReducerTypeExpected = + Kokkos::MinMaxLoc; + using ValueType = ReducerTypeExpected::value_type; + Kokkos::View view; + Kokkos::MinMaxLoc reducer(view); + check_types(reducer); + } + + { + using ReducerTypeExpected = + Kokkos::MaxFirstLoc; + using ValueType = ReducerTypeExpected::value_type; + Kokkos::View view; + Kokkos::MaxFirstLoc reducer(view); + check_types(reducer); + } + + { + using ReducerTypeExpected = + Kokkos::MaxFirstLocCustomComparator; + using ValueType = ReducerTypeExpected::value_type; + Kokkos::View view; + FakeComparator comparator; + Kokkos::MaxFirstLocCustomComparator reducer(view, comparator); + check_types(reducer); + } + + { + using ReducerTypeExpected = + Kokkos::MinFirstLoc; + using ValueType = ReducerTypeExpected::value_type; + Kokkos::View view; + Kokkos::MinFirstLoc reducer(view); + check_types(reducer); + } + + { + using ReducerTypeExpected = + Kokkos::MinFirstLocCustomComparator; + using ValueType = ReducerTypeExpected::value_type; + Kokkos::View view; + FakeComparator comparator; + Kokkos::MinFirstLocCustomComparator reducer(view, comparator); + check_types(reducer); + } + + { + using ReducerTypeExpected = + Kokkos::MinMaxFirstLastLoc; + using ValueType = ReducerTypeExpected::value_type; + Kokkos::View view; + Kokkos::MinMaxFirstLastLoc reducer(view); + check_types(reducer); + } + + { + using ReducerTypeExpected = Kokkos::MinMaxFirstLastLocCustomComparator< + ScalarType, IndexType, FakeComparator, MemorySpace>; + using ValueType = ReducerTypeExpected::value_type; + Kokkos::View view; + FakeComparator comparator; + Kokkos::MinMaxFirstLastLocCustomComparator reducer(view, comparator); + check_types(reducer); + } + + { + using ReducerTypeExpected = Kokkos::FirstLoc; + using ValueType = ReducerTypeExpected::value_type; + Kokkos::View view; + Kokkos::FirstLoc reducer(view); + check_types(reducer); + } + + { + using ReducerTypeExpected = Kokkos::LastLoc; + using ValueType = ReducerTypeExpected::value_type; + Kokkos::View view; + Kokkos::LastLoc reducer(view); + check_types(reducer); + } + + { + using ReducerTypeExpected = + Kokkos::StdIsPartitioned; + using ValueType = ReducerTypeExpected::value_type; + Kokkos::View view; + Kokkos::StdIsPartitioned reducer(view); + check_types(reducer); + } + + { + using ReducerTypeExpected = + Kokkos::StdPartitionPoint; + using ValueType = ReducerTypeExpected::value_type; + Kokkos::View view; + Kokkos::StdPartitionPoint reducer(view); + check_types(reducer); + } + } + + TestNestedReducerCTAD() { + Kokkos::parallel_for(TeamPolicy(0, Kokkos::AUTO), *this); + } +}; + +} // namespace diff --git a/lib/kokkos/core/unit_test/TestNumericTraits.hpp b/lib/kokkos/core/unit_test/TestNumericTraits.hpp index 81a9d0a5e0..0c80335488 100644 --- a/lib/kokkos/core/unit_test/TestNumericTraits.hpp +++ b/lib/kokkos/core/unit_test/TestNumericTraits.hpp @@ -21,6 +21,19 @@ #include #include "Kokkos_NumericTraits.hpp" +// Suppress "'long double' is treated as 'double' in device code" +#ifdef KOKKOS_COMPILER_NVCC +#ifdef __NVCC_DIAG_PRAGMA_SUPPORT__ +#pragma nv_diagnostic push +#pragma nv_diag_suppress 20208 +#else +#ifdef __CUDA_ARCH__ +#pragma diagnostic push +#pragma diag_suppress 20208 +#endif +#endif +#endif + struct extrema { #define DEFINE_EXTREMA(T, m, M) \ KOKKOS_FUNCTION static T min(T) { return m; } \ @@ -145,33 +158,25 @@ struct TestNumericTraits { KOKKOS_FUNCTION void operator()(MaxExponent10, int, int&) const { use_on_device(); } // clang-format on KOKKOS_FUNCTION void operator()(QuietNaN, int, int& e) const { -#ifndef KOKKOS_COMPILER_NVHPC // FIXME_NVHPC 23.7 nan using Kokkos::Experimental::quiet_NaN; constexpr auto nan = quiet_NaN::value; auto const zero = T(0); e += (int)!(nan != nan); e += (int)!(nan != zero); -#else - (void)e; -#endif use_on_device(); } KOKKOS_FUNCTION void operator()(SignalingNaN, int, int& e) const { -#ifndef KOKKOS_COMPILER_NVHPC // FIXME_NVHPC 23.7 nan using Kokkos::Experimental::signaling_NaN; constexpr auto nan = signaling_NaN::value; auto const zero = T(0); e += (int)!(nan != nan); e += (int)!(nan != zero); -#else - (void)e; -#endif use_on_device(); } KOKKOS_FUNCTION void use_on_device() const { -#if defined(KOKKOS_COMPILER_NVCC) || defined(KOKKOS_COMPILER_NVHPC) || \ - defined(KOKKOS_ENABLE_OPENMPTARGET) || defined(KOKKOS_ENABLE_OPENACC) +#if defined(KOKKOS_COMPILER_NVCC) || defined(KOKKOS_ENABLE_OPENMPTARGET) || \ + defined(KOKKOS_ENABLE_OPENACC) take_by_value(trait::value); #else (void)take_address_of(trait::value); @@ -204,59 +209,46 @@ struct TestNumericTraits< #endif TEST(TEST_CATEGORY, numeric_traits_infinity) { -#ifndef KOKKOS_COMPILER_NVHPC // FIXME_NVHPC 23.7 TestNumericTraits(); TestNumericTraits(); -#endif TestNumericTraits(); TestNumericTraits(); - // FIXME_NVHPC 23.7 long double // FIXME_OPENMPTARGET long double on Intel GPUs -#if (!defined(KOKKOS_ENABLE_CUDA) || !defined(KOKKOS_COMPILER_NVHPC)) && \ - (!defined(KOKKOS_ENABLE_OPENMPTARGET) || !defined(KOKKOS_ARCH_INTEL_GPU)) +#if (!defined(KOKKOS_ENABLE_OPENMPTARGET) || !defined(KOKKOS_ARCH_INTEL_GPU)) TestNumericTraits(); #endif } TEST(TEST_CATEGORY, numeric_traits_epsilon) { -#ifndef KOKKOS_COMPILER_NVHPC // FIXME_NVHPC 23.7 bit_comparison_type TestNumericTraits(); TestNumericTraits(); -#endif TestNumericTraits(); TestNumericTraits(); - // FIXME_NVHPC 23.7 long double -#if (!defined(KOKKOS_ENABLE_CUDA) || !defined(KOKKOS_COMPILER_NVHPC)) && \ - (!defined(KOKKOS_ENABLE_OPENMPTARGET) || !defined(KOKKOS_ARCH_INTEL_GPU)) + // FIXME_OPENMPTARGET long double on Intel GPUs +#if (!defined(KOKKOS_ENABLE_OPENMPTARGET) || !defined(KOKKOS_ARCH_INTEL_GPU)) TestNumericTraits(); #endif } TEST(TEST_CATEGORY, numeric_traits_round_error) { -#ifndef KOKKOS_COMPILER_NVHPC // FIXME_NVHPC 23.7 bit_comparison_type TestNumericTraits(); TestNumericTraits(); -#endif TestNumericTraits(); TestNumericTraits(); - // FIXME_NVHPC 23.7 long double -#if (!defined(KOKKOS_ENABLE_CUDA) || !defined(KOKKOS_COMPILER_NVHPC)) && \ - (!defined(KOKKOS_ENABLE_OPENMPTARGET) || !defined(KOKKOS_ARCH_INTEL_GPU)) + // FIXME_OPENMPTARGET long double on Intel GPUs +#if (!defined(KOKKOS_ENABLE_OPENMPTARGET) || !defined(KOKKOS_ARCH_INTEL_GPU)) TestNumericTraits(); #endif } TEST(TEST_CATEGORY, numeric_traits_norm_min) { -#ifndef KOKKOS_COMPILER_NVHPC // FIXME_NVHPC 23.7 bit_comparison_type TestNumericTraits(); TestNumericTraits(); -#endif TestNumericTraits(); TestNumericTraits(); - // FIXME_NVHPC 23.7 long double -#if (!defined(KOKKOS_ENABLE_CUDA) || !defined(KOKKOS_COMPILER_NVHPC)) && \ - (!defined(KOKKOS_ENABLE_OPENMPTARGET) || !defined(KOKKOS_ARCH_INTEL_GPU)) + // FIXME_OPENMPTARGET long double on Intel GPUs +#if (!defined(KOKKOS_ENABLE_OPENMPTARGET) || !defined(KOKKOS_ARCH_INTEL_GPU)) TestNumericTraits(); #endif } @@ -264,9 +256,8 @@ TEST(TEST_CATEGORY, numeric_traits_norm_min) { TEST(TEST_CATEGORY, numeric_traits_denorm_min) { TestNumericTraits(); TestNumericTraits(); - // FIXME_NVHPC 23.7 long double -#if (!defined(KOKKOS_ENABLE_CUDA) || !defined(KOKKOS_COMPILER_NVHPC)) && \ - (!defined(KOKKOS_ENABLE_OPENMPTARGET) || !defined(KOKKOS_ARCH_INTEL_GPU)) + // FIXME_OPENMPTARGET long double on Intel GPUs +#if (!defined(KOKKOS_ENABLE_OPENMPTARGET) || !defined(KOKKOS_ARCH_INTEL_GPU)) TestNumericTraits(); #endif } @@ -303,10 +294,8 @@ TEST(TEST_CATEGORY, numeric_traits_finite_min_max) { TestNumericTraits(); TestNumericTraits(); TestNumericTraits(); - // FIXME_NVHPC 23.7 long double // FIXME_OPENMPTARGET long double on Intel GPUs -#if (!defined(KOKKOS_ENABLE_CUDA) || !defined(KOKKOS_COMPILER_NVHPC)) && \ - (!defined(KOKKOS_ENABLE_OPENMPTARGET) || !defined(KOKKOS_ARCH_INTEL_GPU)) +#if (!defined(KOKKOS_ENABLE_OPENMPTARGET) || !defined(KOKKOS_ARCH_INTEL_GPU)) TestNumericTraits(); TestNumericTraits(); #endif @@ -329,10 +318,8 @@ TEST(TEST_CATEGORY, numeric_traits_digits) { TestNumericTraits(); TestNumericTraits(); TestNumericTraits(); - // FIXME_NVHPC 23.7 long double // FIXME_OPENMPTARGET long double on Intel GPUs -#if (!defined(KOKKOS_ENABLE_CUDA) || !defined(KOKKOS_COMPILER_NVHPC)) && \ - (!defined(KOKKOS_ENABLE_OPENMPTARGET) || !defined(KOKKOS_ARCH_INTEL_GPU)) +#if (!defined(KOKKOS_ENABLE_OPENMPTARGET) || !defined(KOKKOS_ARCH_INTEL_GPU)) TestNumericTraits(); #endif } @@ -354,10 +341,8 @@ TEST(TEST_CATEGORY, numeric_traits_digits10) { TestNumericTraits(); TestNumericTraits(); TestNumericTraits(); - // FIXME_NVHPC 23.7 long double // FIXME_OPENMPTARGET long double on Intel GPUs -#if (!defined(KOKKOS_ENABLE_CUDA) || !defined(KOKKOS_COMPILER_NVHPC)) && \ - (!defined(KOKKOS_ENABLE_OPENMPTARGET) || !defined(KOKKOS_ARCH_INTEL_GPU)) +#if (!defined(KOKKOS_ENABLE_OPENMPTARGET) || !defined(KOKKOS_ARCH_INTEL_GPU)) TestNumericTraits(); #endif } @@ -365,10 +350,8 @@ TEST(TEST_CATEGORY, numeric_traits_digits10) { TEST(TEST_CATEGORY, numeric_traits_max_digits10) { TestNumericTraits(); TestNumericTraits(); - // FIXME_NVHPC 23.7 long double // FIXME_OPENMPTARGET long double on Intel GPUs -#if (!defined(KOKKOS_ENABLE_CUDA) || !defined(KOKKOS_COMPILER_NVHPC)) && \ - (!defined(KOKKOS_ENABLE_OPENMPTARGET) || !defined(KOKKOS_ARCH_INTEL_GPU)) +#if (!defined(KOKKOS_ENABLE_OPENMPTARGET) || !defined(KOKKOS_ARCH_INTEL_GPU)) TestNumericTraits(); #endif } @@ -389,10 +372,8 @@ TEST(TEST_CATEGORY, numeric_traits_radix) { TestNumericTraits(); TestNumericTraits(); TestNumericTraits(); - // FIXME_NVHPC 23.7 long double // FIXME_OPENMPTARGET long double on Intel GPUs -#if (!defined(KOKKOS_ENABLE_CUDA) || !defined(KOKKOS_COMPILER_NVHPC)) && \ - (!defined(KOKKOS_ENABLE_OPENMPTARGET) || !defined(KOKKOS_ARCH_INTEL_GPU)) +#if (!defined(KOKKOS_ENABLE_OPENMPTARGET) || !defined(KOKKOS_ARCH_INTEL_GPU)) TestNumericTraits(); #endif } @@ -406,10 +387,8 @@ TEST(TEST_CATEGORY, numeric_traits_min_max_exponent) { TestNumericTraits(); TestNumericTraits(); TestNumericTraits(); - // FIXME_NVHPC 23.7 long double // FIXME_OPENMPTARGET long double on Intel GPUs -#if (!defined(KOKKOS_ENABLE_CUDA) || !defined(KOKKOS_COMPILER_NVHPC)) && \ - (!defined(KOKKOS_ENABLE_OPENMPTARGET) || !defined(KOKKOS_ARCH_INTEL_GPU)) +#if (!defined(KOKKOS_ENABLE_OPENMPTARGET) || !defined(KOKKOS_ARCH_INTEL_GPU)) TestNumericTraits(); TestNumericTraits(); #endif @@ -420,31 +399,29 @@ TEST(TEST_CATEGORY, numeric_traits_min_max_exponent10) { TestNumericTraits(); TestNumericTraits(); TestNumericTraits(); - // FIXME_NVHPC 23.7 long double // FIXME_OPENMPTARGET long double on Intel GPUs -#if (!defined(KOKKOS_ENABLE_CUDA) || !defined(KOKKOS_COMPILER_NVHPC)) && \ - (!defined(KOKKOS_ENABLE_OPENMPTARGET) || !defined(KOKKOS_ARCH_INTEL_GPU)) +#if (!defined(KOKKOS_ENABLE_OPENMPTARGET) || !defined(KOKKOS_ARCH_INTEL_GPU)) TestNumericTraits(); TestNumericTraits(); #endif } TEST(TEST_CATEGORY, numeric_traits_quiet_and_signaling_nan) { -#ifndef KOKKOS_COMPILER_NVHPC // FIXME_NVHPC 23.7 +// FIXME_NVHPC +#ifdef KOKKOS_COMPILER_NVHPC + GTEST_SKIP() << "This test is known to fail with the NVHPC compiler"; +#endif TestNumericTraits(); TestNumericTraits(); TestNumericTraits(); TestNumericTraits(); -#endif TestNumericTraits(); TestNumericTraits(); TestNumericTraits(); TestNumericTraits(); - // FIXME_NVHPC 23.7 long double // FIXME_OPENMPTARGET long double on Intel GPUs -#if (!defined(KOKKOS_ENABLE_CUDA) || !defined(KOKKOS_COMPILER_NVHPC)) && \ - (!defined(KOKKOS_ENABLE_OPENMPTARGET) || !defined(KOKKOS_ARCH_INTEL_GPU)) +#if (!defined(KOKKOS_ENABLE_OPENMPTARGET) || !defined(KOKKOS_ARCH_INTEL_GPU)) TestNumericTraits(); TestNumericTraits(); #endif @@ -736,3 +713,13 @@ CHECK_NAN_INSTANTIATED_ON_CV_QUALIFIED_TYPES_FLOATING_POINT(signaling_NaN); #undef CHECK_NAN_INSTANTIATED_ON_CV_QUALIFIED_TYPES_FLOATING_POINT #undef CHECK_NAN_INSTANTIATED_ON_CV_QUALIFIED_TYPES + +#ifdef KOKKOS_COMPILER_NVCC +#ifdef __NVCC_DIAG_PRAGMA_SUPPORT__ +#pragma nv_diagnostic pop +#else +#ifdef __CUDA_ARCH__ +#pragma diagnostic pop +#endif +#endif +#endif diff --git a/lib/kokkos/core/unit_test/TestOther.hpp b/lib/kokkos/core/unit_test/TestOther.hpp index fcf0353a88..9daef3ca3f 100644 --- a/lib/kokkos/core/unit_test/TestOther.hpp +++ b/lib/kokkos/core/unit_test/TestOther.hpp @@ -16,13 +16,8 @@ #ifndef KOKKOS_TEST_OTHER_HPP #define KOKKOS_TEST_OTHER_HPP -#include #include #include #include -// with VS 16.11.3 and CUDA 11.4.2 getting cudafe stackoverflow crash -#if !(defined(_WIN32) && defined(KOKKOS_ENABLE_CUDA)) -#include -#endif #endif diff --git a/lib/kokkos/core/unit_test/TestRangePolicyConstructors.hpp b/lib/kokkos/core/unit_test/TestRangePolicyConstructors.hpp index c8c1542af1..d6920beed0 100644 --- a/lib/kokkos/core/unit_test/TestRangePolicyConstructors.hpp +++ b/lib/kokkos/core/unit_test/TestRangePolicyConstructors.hpp @@ -20,6 +20,7 @@ #include #include +#include namespace { @@ -196,4 +197,43 @@ TEST(TEST_CATEGORY_DEATH, range_policy_implicitly_converted_bounds) { #endif } +constexpr bool test_chunk_size_explicit() { + using ExecutionSpace = TEST_EXECSPACE; + using Kokkos::ChunkSize; + +#ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4 + static_assert(std::is_convertible_v); + static_assert(std::is_constructible_v); + // Some execution spaces were implicitly constructible from int + // which made the constructor call ambiguous. + static_assert( + std::is_constructible_v || + std::is_constructible_v< + Kokkos::RangePolicy, int, int, int>); + static_assert(std::is_constructible_v< + Kokkos::RangePolicy, int, int, + ChunkSize>); + static_assert(std::is_constructible_v, + ExecutionSpace, int, int, int>); + static_assert(std::is_constructible_v, + ExecutionSpace, int, int, ChunkSize>); +#else + static_assert(!std::is_convertible_v); + static_assert(std::is_constructible_v); + static_assert( + !std::is_constructible_v< + Kokkos::RangePolicy, int, int, int>); + static_assert(std::is_constructible_v< + Kokkos::RangePolicy, int, int, + ChunkSize>); + static_assert(!std::is_constructible_v, + ExecutionSpace, int, int, int>); + static_assert(std::is_constructible_v, + ExecutionSpace, int, int, ChunkSize>); +#endif + return true; +} + +static_assert(test_chunk_size_explicit()); + } // namespace diff --git a/lib/kokkos/core/unit_test/TestRealloc.hpp b/lib/kokkos/core/unit_test/TestRealloc.hpp index 2c9dc5ee47..f30c9e15e1 100644 --- a/lib/kokkos/core/unit_test/TestRealloc.hpp +++ b/lib/kokkos/core/unit_test/TestRealloc.hpp @@ -144,6 +144,11 @@ void impl_testRealloc() { EXPECT_EQ(oldPointer, newPointer); } } +struct NoDefaultConstructor { + int value; + KOKKOS_FUNCTION + NoDefaultConstructor(int x) : value(x) {} +}; template void testRealloc() { @@ -154,6 +159,14 @@ void testRealloc() { impl_testRealloc(); // without data initialization } + // Check #6992 fix (no default initialization in realloc without initializing) + { + using view_type = Kokkos::View; + view_type view_1d_no_default( + Kokkos::view_alloc(Kokkos::WithoutInitializing, "view_1d_no_default"), + 5); + realloc_dispatch(WithoutInitializing{}, view_1d_no_default, 3); + } } } // namespace TestViewRealloc diff --git a/lib/kokkos/core/unit_test/TestResize.hpp b/lib/kokkos/core/unit_test/TestResize.hpp index 13d7e16d58..3102d2b9a1 100644 --- a/lib/kokkos/core/unit_test/TestResize.hpp +++ b/lib/kokkos/core/unit_test/TestResize.hpp @@ -358,6 +358,12 @@ void impl_testResize() { } } +struct NoDefaultConstructor { + int value; + KOKKOS_FUNCTION + NoDefaultConstructor(int x) : value(x) {} +}; + template void testResize() { { @@ -367,6 +373,13 @@ void testResize() { impl_testResize(); // without data initialization } + { + using view_type = Kokkos::View; + view_type view_1d_no_default( + Kokkos::view_alloc(Kokkos::WithoutInitializing, "view_1d_no_default"), + 5); + resize_dispatch(WithoutInitializing{}, view_1d_no_default, 3); + } } } // namespace TestViewResize diff --git a/lib/kokkos/core/unit_test/TestSpaceAwareAccessor.hpp b/lib/kokkos/core/unit_test/TestSpaceAwareAccessor.hpp new file mode 100644 index 0000000000..2fad17cb85 --- /dev/null +++ b/lib/kokkos/core/unit_test/TestSpaceAwareAccessor.hpp @@ -0,0 +1,156 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 4.0 +// Copyright (2022) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Part of Kokkos, under the Apache License v2.0 with LLVM Exceptions. +// See https://kokkos.org/LICENSE for license information. +// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception +// +//@HEADER + +#include +#include + +#include +#ifndef KOKKOS_ENABLE_CXX17 +#include +#endif + +template +struct funky_data_handle { + T* val; + + KOKKOS_FUNCTION + operator T*() { return val; } + KOKKOS_FUNCTION + operator const T*() const { return val; } +}; + +template +struct FunkyAcc { + using element_type = ElementType; + using reference = std::conditional_t, + element_type, element_type&>; + using data_handle_type = funky_data_handle; + using offset_policy = Kokkos::default_accessor; + KOKKOS_FUNCTION + reference access(data_handle_type p, size_t i) const { return p.val[i]; } + KOKKOS_FUNCTION + element_type* offset(data_handle_type p, size_t i) const { return p.val + i; } +}; + +template +void test_space_aware_accessor() { + using memory_space_t = MemorySpace; + using value_type = std::remove_const_t; + Kokkos::View v("V", 100); + + Kokkos::parallel_for( + Kokkos::RangePolicy(0, v.extent(0)), + KOKKOS_LAMBDA(int i) { v(i) = i; }); + + int errors; + using acc_t = Kokkos::Impl::SpaceAwareAccessor>; + acc_t acc{}; + typename acc_t::data_handle_type ptr{v.data()}; + + Kokkos::parallel_reduce( + Kokkos::RangePolicy(0, v.extent(0)), + KOKKOS_LAMBDA(int i, int& error) { + if (acc.access(ptr, i) != ptr[i]) error++; + if (acc.offset(ptr, i) != ptr + i) error++; + static_assert(std::is_same_v); + if constexpr (std::is_const_v) { + static_assert(std::is_same_v); + } else { + static_assert(std::is_same_v); + } + static_assert(std::is_same_v>); + static_assert( + std::is_same_v>>); + if constexpr (std::is_const_v) { + static_assert(std::is_same_v>); + } else { + static_assert(std::is_same_v); + } + static_assert(std::is_same_v); + static_assert(std::is_same_v&>); + static_assert(std::is_nothrow_move_constructible_v); + static_assert(std::is_nothrow_move_assignable_v); + static_assert(std::is_nothrow_swappable_v); + static_assert( + std::is_same_v); + static_assert( + std::is_same_v>); +#ifndef KOKKOS_ENABLE_CXX17 + static_assert(std::copyable); + static_assert(std::is_empty_v); +#endif + }, + errors); + ASSERT_EQ(errors, 0); +} + +void test_space_aware_accessor_conversion() { + using ExecutionSpace = TEST_EXECSPACE; + using memory_space_t = typename ExecutionSpace::memory_space; + using T = float; + using acc_t = Kokkos::Impl::SpaceAwareAccessor>; + using const_acc_t = + Kokkos::Impl::SpaceAwareAccessor>; + using int_acc_t = + Kokkos::Impl::SpaceAwareAccessor>; + using host_acc_t = + Kokkos::Impl::SpaceAwareAccessor>; + using anon_acc_t = + Kokkos::Impl::SpaceAwareAccessor>; + + Kokkos::parallel_for( + Kokkos::RangePolicy(0, 1), KOKKOS_LAMBDA(int) { + static_assert(std::is_constructible_v); + static_assert(std::is_convertible_v); + static_assert(!std::is_constructible_v); + static_assert(!std::is_constructible_v); + static_assert( + std::is_constructible_v == + Kokkos::Impl::MemorySpaceAccess::assignable); + static_assert( + std::is_constructible_v == + Kokkos::Impl::MemorySpaceAccess::assignable); + static_assert(std::is_constructible_v); + static_assert(std::is_constructible_v); + static_assert(std::is_convertible_v); + static_assert(std::is_convertible_v); + }); +} + +TEST(TEST_CATEGORY, mdspan_space_aware_accessor) { + using ExecutionSpace = TEST_EXECSPACE; + test_space_aware_accessor(); + test_space_aware_accessor(); + test_space_aware_accessor(); + test_space_aware_accessor(); + test_space_aware_accessor(); + test_space_aware_accessor(); + test_space_aware_accessor_conversion(); +} diff --git a/lib/kokkos/core/unit_test/TestSpaceAwareAccessorAccessViolation.hpp b/lib/kokkos/core/unit_test/TestSpaceAwareAccessorAccessViolation.hpp new file mode 100644 index 0000000000..b9982d5fc4 --- /dev/null +++ b/lib/kokkos/core/unit_test/TestSpaceAwareAccessorAccessViolation.hpp @@ -0,0 +1,128 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 4.0 +// Copyright (2022) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Part of Kokkos, under the Apache License v2.0 with LLVM Exceptions. +// See https://kokkos.org/LICENSE for license information. +// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception +// +//@HEADER + +#include + +#include + +template +struct TestMemoryAccessViolation { + Kokkos::Impl::SpaceAwareAccessor> + acc; + + KOKKOS_FUNCTION decltype(auto) bad_access() const { + return acc.access(nullptr, 0); + } + + KOKKOS_FUNCTION void operator()(int) const { ++bad_access(); } + + TestMemoryAccessViolation(ExecutionSpace const& s, + std::string const& matcher) { + constexpr bool accessible_from_execution_space = Kokkos::SpaceAccessibility< + /*AccessSpace=*/ExecutionSpace, + /*MemorySpace=*/MemorySpace>::accessible; + EXPECT_FALSE(accessible_from_execution_space); + EXPECT_DEATH( + { + Kokkos::parallel_for(Kokkos::RangePolicy(s, 0, 1), + *this); + Kokkos::fence(); + }, + matcher); + } +}; + +template +void test_memory_access_violation(ExecutionSpace const& s, + std::string const& m) { + TestMemoryAccessViolation(s, m); +} + +template +void test_memory_access_violations_from_host() { + using memory_space_t = typename ExecutionSpace::memory_space; + using exec_space_t = Kokkos::DefaultHostExecutionSpace; + const exec_space_t exec_space{}; + std::string const message = + "Kokkos::SpaceAwareAccessor ERROR: attempt to access inaccessible memory " + "space"; + test_memory_access_violation(exec_space, + message); +} + +template +void test_memory_access_violations_from_device() { + using memory_space_t = Kokkos::HostSpace; + using exec_space_t = ExecutionSpace; + const exec_space_t exec_space{}; + std::string const message = + "Kokkos::SpaceAwareAccessor ERROR: attempt to access inaccessible memory " + "space"; + test_memory_access_violation(exec_space, + message); +} + +// FIXME_SYCL +#if !(defined(KOKKOS_COMPILER_INTEL_LLVM) && defined(KOKKOS_ENABLE_SYCL)) +TEST(TEST_CATEGORY_DEATH, + mdspan_space_aware_accessor_invalid_access_from_host) { + ::testing::FLAGS_gtest_death_test_style = "threadsafe"; + + using ExecutionSpace = TEST_EXECSPACE; + + if (Kokkos::SpaceAccessibility< + /*AccessSpace=*/Kokkos::HostSpace, + /*MemorySpace=*/typename ExecutionSpace::memory_space>::accessible) { + GTEST_SKIP() << "skipping since no memory access violation would occur"; + } + + test_memory_access_violations_from_host(); +} +#endif + +TEST(TEST_CATEGORY_DEATH, + mdspan_space_aware_accessor_invalid_access_from_device) { + ::testing::FLAGS_gtest_death_test_style = "threadsafe"; + + using ExecutionSpace = TEST_EXECSPACE; + + if (Kokkos::SpaceAccessibility< + /*AccessSpace=*/ExecutionSpace, + /*MemorySpace=*/Kokkos::HostSpace>::accessible) { + GTEST_SKIP() << "skipping since no memory access violation would occur"; + } + +#if defined(KOKKOS_ENABLE_SYCL) && defined(NDEBUG) // FIXME_SYCL + if (std::is_same::value) { + GTEST_SKIP() << "skipping SYCL device-side abort does not work when NDEBUG " + "is defined"; + } +#endif +#if defined(KOKKOS_ENABLE_OPENMPTARGET) // FIXME_OPENMPTARGET + if (std::is_same::value) { + GTEST_SKIP() << "skipping because OpenMPTarget backend is currently not " + "able to abort from the device"; + } +#endif +#if defined(KOKKOS_ENABLE_OPENACC) // FIXME_OPENACC + if (std::is_same::value) { + GTEST_SKIP() << "skipping because OpenACC backend is currently not " + "able to abort from the device"; + } +#endif + + test_memory_access_violations_from_device(); +} diff --git a/lib/kokkos/core/unit_test/TestTeamMDRangePolicyCTAD.cpp b/lib/kokkos/core/unit_test/TestTeamMDRangePolicyCTAD.cpp new file mode 100644 index 0000000000..0de639e02e --- /dev/null +++ b/lib/kokkos/core/unit_test/TestTeamMDRangePolicyCTAD.cpp @@ -0,0 +1,199 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 4.0 +// Copyright (2022) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Part of Kokkos, under the Apache License v2.0 with LLVM Exceptions. +// See https://kokkos.org/LICENSE for license information. +// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception +// +//@HEADER + +#include + +namespace { + +struct TestTeamThreadMDRangeCTAD { + using TeamPolicy = Kokkos::TeamPolicy; + using TeamHandle = TeamPolicy::member_type; + + KOKKOS_FUNCTION void operator()(TeamHandle const& team_handle) const { + { + Kokkos::TeamThreadMDRange md_range(team_handle, 0, 0); + static_assert( + std::is_same_v, TeamHandle>, + decltype(md_range)>); + } + + { + Kokkos::TeamThreadMDRange md_range(team_handle, 0, 0, 0); + static_assert( + std::is_same_v, TeamHandle>, + decltype(md_range)>); + } + + { + Kokkos::TeamThreadMDRange md_range(team_handle, 0, 0, 0, 0); + static_assert( + std::is_same_v, TeamHandle>, + decltype(md_range)>); + } + + { + Kokkos::TeamThreadMDRange md_range(team_handle, 0, 0, 0, 0, 0); + static_assert( + std::is_same_v, TeamHandle>, + decltype(md_range)>); + } + + { + Kokkos::TeamThreadMDRange md_range(team_handle, 0, 0, 0, 0, 0, 0); + static_assert( + std::is_same_v, TeamHandle>, + decltype(md_range)>); + } + + { + Kokkos::TeamThreadMDRange md_range(team_handle, 0, 0, 0, 0, 0, 0, 0); + static_assert( + std::is_same_v, TeamHandle>, + decltype(md_range)>); + } + + { + Kokkos::TeamThreadMDRange md_range(team_handle, 0, 0, 0, 0, 0, 0, 0, 0); + static_assert( + std::is_same_v, TeamHandle>, + decltype(md_range)>); + } + } + + TestTeamThreadMDRangeCTAD() { + Kokkos::parallel_for(TeamPolicy(0, Kokkos::AUTO), *this); + } +}; + +struct TestTeamVectorMDRangeCTAD { + using TeamPolicy = Kokkos::TeamPolicy; + using TeamHandle = TeamPolicy::member_type; + + KOKKOS_FUNCTION void operator()(TeamHandle const& team_handle) const { + { + Kokkos::TeamVectorMDRange md_range(team_handle, 0, 0); + static_assert( + std::is_same_v, TeamHandle>, + decltype(md_range)>); + } + { + Kokkos::TeamVectorMDRange md_range(team_handle, 0, 0, 0); + static_assert( + std::is_same_v, TeamHandle>, + decltype(md_range)>); + } + + { + Kokkos::TeamVectorMDRange md_range(team_handle, 0, 0, 0, 0); + static_assert( + std::is_same_v, TeamHandle>, + decltype(md_range)>); + } + + { + Kokkos::TeamVectorMDRange md_range(team_handle, 0, 0, 0, 0, 0); + static_assert( + std::is_same_v, TeamHandle>, + decltype(md_range)>); + } + + { + Kokkos::TeamVectorMDRange md_range(team_handle, 0, 0, 0, 0, 0, 0); + static_assert( + std::is_same_v, TeamHandle>, + decltype(md_range)>); + } + + { + Kokkos::TeamVectorMDRange md_range(team_handle, 0, 0, 0, 0, 0, 0, 0); + static_assert( + std::is_same_v, TeamHandle>, + decltype(md_range)>); + } + + { + Kokkos::TeamVectorMDRange md_range(team_handle, 0, 0, 0, 0, 0, 0, 0, 0); + static_assert( + std::is_same_v, TeamHandle>, + decltype(md_range)>); + } + } + + TestTeamVectorMDRangeCTAD() { + Kokkos::parallel_for(TeamPolicy(0, Kokkos::AUTO), *this); + } +}; + +struct TestThreadVectorMDRangeCTAD { + using TeamPolicy = Kokkos::TeamPolicy; + using TeamHandle = TeamPolicy::member_type; + + template + KOKKOS_FUNCTION static void check_types([ + [maybe_unused]] PolicyTypeToCheck const& team_handle) { + static_assert(std::is_same_v); + } + + KOKKOS_FUNCTION void operator()(TeamHandle const& team_handle) const { + { + Kokkos::ThreadVectorMDRange md_range(team_handle, 0, 0); + check_types, TeamHandle>>( + md_range); + } + + { + Kokkos::ThreadVectorMDRange md_range(team_handle, 0, 0, 0); + check_types, TeamHandle>>( + md_range); + } + + { + Kokkos::ThreadVectorMDRange md_range(team_handle, 0, 0, 0, 0); + check_types, TeamHandle>>( + md_range); + } + + { + Kokkos::ThreadVectorMDRange md_range(team_handle, 0, 0, 0, 0, 0); + check_types, TeamHandle>>( + md_range); + } + + { + Kokkos::ThreadVectorMDRange md_range(team_handle, 0, 0, 0, 0, 0, 0); + check_types, TeamHandle>>( + md_range); + } + + { + Kokkos::ThreadVectorMDRange md_range(team_handle, 0, 0, 0, 0, 0, 0, 0); + check_types, TeamHandle>>( + md_range); + } + + { + Kokkos::ThreadVectorMDRange md_range(team_handle, 0, 0, 0, 0, 0, 0, 0, 0); + check_types, TeamHandle>>( + md_range); + } + } + + TestThreadVectorMDRangeCTAD() { + Kokkos::parallel_for(TeamPolicy(0, Kokkos::AUTO), *this); + } +}; + +} // namespace diff --git a/lib/kokkos/core/unit_test/TestTeamPolicyCTAD.cpp b/lib/kokkos/core/unit_test/TestTeamPolicyCTAD.cpp new file mode 100644 index 0000000000..07aaeae819 --- /dev/null +++ b/lib/kokkos/core/unit_test/TestTeamPolicyCTAD.cpp @@ -0,0 +1,135 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 4.0 +// Copyright (2022) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Part of Kokkos, under the Apache License v2.0 with LLVM Exceptions. +// See https://kokkos.org/LICENSE for license information. +// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception +// +//@HEADER + +#include + +namespace { + +struct TestTeamPolicyCTAD { + template + static void maybe_unused(Ts&&...) {} + + struct SomeExecutionSpace { + using execution_space = SomeExecutionSpace; + using size_type = size_t; + }; + static_assert(Kokkos::is_execution_space_v); + + struct ImplicitlyConvertibleToDefaultExecutionSpace { + [[maybe_unused]] operator Kokkos::DefaultExecutionSpace() const { + return Kokkos::DefaultExecutionSpace(); + } + }; + static_assert(!Kokkos::is_execution_space_v< + ImplicitlyConvertibleToDefaultExecutionSpace>); + + [[maybe_unused]] static inline Kokkos::DefaultExecutionSpace des; + [[maybe_unused]] static inline ImplicitlyConvertibleToDefaultExecutionSpace + notEs; + [[maybe_unused]] static inline SomeExecutionSpace ses; + + [[maybe_unused]] static inline int i; + + // Workaround for nvc++ (CUDA-11.7-NVHPC) ignoring [[maybe_unused]] on + // ImplicitlyConvertibleToDefaultExecutionSpace::operator + // Kokkos::DefaultExecutionSpace() const + [[maybe_unused]] static inline Kokkos::DefaultExecutionSpace notEsToDes = + notEs; + + // Workaround for HIP-ROCm-5.2 warning about was declared but never referenced + TestTeamPolicyCTAD() { maybe_unused(des, notEs, ses, i, notEsToDes); } + + // Default construction deduces to TeamPolicy<> + static_assert( + std::is_same_v, decltype(Kokkos::TeamPolicy{})>); + + // Execution space not provided deduces to TeamPolicy<> + + static_assert( + std::is_same_v, decltype(Kokkos::TeamPolicy(i, i))>); + static_assert(std::is_same_v, + decltype(Kokkos::TeamPolicy(i, i, i))>); + static_assert(std::is_same_v, + decltype(Kokkos::TeamPolicy(i, Kokkos::AUTO))>); + static_assert( + std::is_same_v, + decltype(Kokkos::TeamPolicy(i, Kokkos::AUTO, i))>); + static_assert(std::is_same_v, + decltype(Kokkos::TeamPolicy(i, Kokkos::AUTO, + Kokkos::AUTO))>); + static_assert( + std::is_same_v, + decltype(Kokkos::TeamPolicy(i, i, Kokkos::AUTO))>); + + // DefaultExecutionSpace deduces to TeamPolicy<> + + static_assert(std::is_same_v, + decltype(Kokkos::TeamPolicy(des, i, i))>); + static_assert(std::is_same_v, + decltype(Kokkos::TeamPolicy(des, i, i, i))>); + static_assert( + std::is_same_v, + decltype(Kokkos::TeamPolicy(des, i, Kokkos::AUTO))>); + static_assert( + std::is_same_v, + decltype(Kokkos::TeamPolicy(des, i, Kokkos::AUTO, i))>); + static_assert(std::is_same_v, + decltype(Kokkos::TeamPolicy(des, i, Kokkos::AUTO, + Kokkos::AUTO))>); + static_assert( + std::is_same_v, + decltype(Kokkos::TeamPolicy(des, i, i, Kokkos::AUTO))>); + + // Convertible to DefaultExecutionSpace deduces to TeamPolicy<> + + static_assert(std::is_same_v, + decltype(Kokkos::TeamPolicy(notEs, i, i))>); + static_assert(std::is_same_v, + decltype(Kokkos::TeamPolicy(notEs, i, i, i))>); + static_assert( + std::is_same_v, + decltype(Kokkos::TeamPolicy(notEs, i, Kokkos::AUTO))>); + static_assert( + std::is_same_v, + decltype(Kokkos::TeamPolicy(notEs, i, Kokkos::AUTO, i))>); + static_assert(std::is_same_v, + decltype(Kokkos::TeamPolicy( + notEs, i, Kokkos::AUTO, Kokkos::AUTO))>); + static_assert( + std::is_same_v, + decltype(Kokkos::TeamPolicy(notEs, i, i, Kokkos::AUTO))>); + + // SES != DefaultExecutionSpace deduces to TeamPolicy + + static_assert(std::is_same_v, + decltype(Kokkos::TeamPolicy(ses, i, i))>); + static_assert(std::is_same_v, + decltype(Kokkos::TeamPolicy(ses, i, i, i))>); + static_assert( + std::is_same_v, + decltype(Kokkos::TeamPolicy(ses, i, Kokkos::AUTO))>); + static_assert( + std::is_same_v, + decltype(Kokkos::TeamPolicy(ses, i, Kokkos::AUTO, i))>); + static_assert(std::is_same_v, + decltype(Kokkos::TeamPolicy(ses, i, Kokkos::AUTO, + Kokkos::AUTO))>); + static_assert( + std::is_same_v, + decltype(Kokkos::TeamPolicy(ses, i, i, Kokkos::AUTO))>); +}; + +} // namespace diff --git a/lib/kokkos/core/unit_test/TestTeamVector.hpp b/lib/kokkos/core/unit_test/TestTeamVector.hpp index 5e16539d65..4d8f42720d 100644 --- a/lib/kokkos/core/unit_test/TestTeamVector.hpp +++ b/lib/kokkos/core/unit_test/TestTeamVector.hpp @@ -1060,11 +1060,8 @@ TEST(TEST_CATEGORY, parallel_scan_with_reducers) { constexpr int n = 1000000; constexpr int n_vector_range = 100; -#if defined(KOKKOS_ENABLE_CUDA) && \ - defined(KOKKOS_COMPILER_NVHPC) // FIXME_NVHPC 23.7 - if constexpr (std::is_same_v) { - GTEST_SKIP() << "All but max inclusive scan differ at index 101"; - } +#ifdef KOKKOS_IMPL_32BIT + GTEST_SKIP() << "Failing KOKKOS_IMPL_32BIT"; // FIXME_32BIT #endif checkScan(0))); -#if defined(KOKKOS_ENABLE_CUDA) && \ - defined(KOKKOS_COMPILER_NVHPC) // FIXME_NVHPC 23.7 - if constexpr (std::is_same_v) { - GTEST_SKIP() << "Disabling 2/3rd of the test for now"; - } -#endif ASSERT_TRUE((TestTeamVectorRange::Test(1))); // FIXME_OPENMPTARGET - Use of kokkos reducers currently results in runtime // memory errors. diff --git a/lib/kokkos/core/unit_test/TestViewAPI.hpp b/lib/kokkos/core/unit_test/TestViewAPI.hpp index ca098dbc24..53c1f01678 100644 --- a/lib/kokkos/core/unit_test/TestViewAPI.hpp +++ b/lib/kokkos/core/unit_test/TestViewAPI.hpp @@ -837,18 +837,15 @@ struct TestViewMirror { view_const_cast(v)); } - template + template struct CopyUnInit { - using mirror_view_type = typename Kokkos::Impl::MirrorViewType< - Space, double *, Layout, Kokkos::HostSpace, MemoryTraits>::view_type; - - mirror_view_type a_d; + View a_d; KOKKOS_INLINE_FUNCTION - CopyUnInit(mirror_view_type &a_d_) : a_d(a_d_) {} + explicit CopyUnInit(View const &a_d_) : a_d(a_d_) {} KOKKOS_INLINE_FUNCTION - void operator()(const typename Space::size_type i) const { + void operator()(const typename View::size_type i) const { a_d(i) = (double)(10 - i); } }; @@ -875,7 +872,8 @@ struct TestViewMirror { Kokkos::parallel_for( Kokkos::RangePolicy(0, int(10)), - CopyUnInit(a_d)); + // decltype required for Intel classics, that doesn't recognize the CTAD + CopyUnInit(a_d)); Kokkos::deep_copy(a_h, a_d); @@ -1339,6 +1337,40 @@ class TestViewAPI { ASSERT_EQ(dz.data(), nullptr); } + struct test_refcount_poison_copy_functor { + using view_type = Kokkos::View; + explicit test_refcount_poison_copy_functor(view_type v) : view(v) {} + + test_refcount_poison_copy_functor( + const test_refcount_poison_copy_functor &other) + : view(other.view) { + throw std::bad_alloc(); + } + + KOKKOS_INLINE_FUNCTION void operator()(int) const {} + + view_type view; + }; + + static void run_test_refcount_exception() { + using view_type = typename test_refcount_poison_copy_functor::view_type; + view_type original("original", N0); + ASSERT_EQ(original.use_count(), 1); + + // test_refcount_poison_copy_functor throws during copy construction + try { + Kokkos::parallel_for( + Kokkos::RangePolicy(0, N0), + test_refcount_poison_copy_functor(original)); + } catch (const std::bad_alloc &) { + } + + // Ensure refcounting is enabled, we should increment here + auto copy = original; + ASSERT_EQ(original.use_count(), 2); + ASSERT_EQ(copy.use_count(), 2); + } + static void run_test_deep_copy_empty() { // Check Deep Copy of LayoutLeft to LayoutRight { @@ -1539,56 +1571,6 @@ class TestViewAPI { typename multivector_type::const_type cmvX(cmv); typename const_multivector_type::const_type ccmvX(cmv); } - - static void run_test_error() { -#ifdef KOKKOS_ENABLE_OPENMPTARGET - if (std::is_same::value) - return; -#endif -// FIXME_MSVC_WITH_CUDA -// This test doesn't behave as expected on Windows with CUDA -#if defined(_WIN32) && defined(KOKKOS_ENABLE_CUDA) - if (std::is_same::value) - return; -#endif - bool did_throw = false; - auto alloc_size = std::numeric_limits::max() - 42; - try { - auto should_always_fail = dView1("hello_world_failure", alloc_size); - } catch (std::runtime_error const &error) { - // TODO once we remove the conversion to std::runtime_error, catch the - // appropriate Kokkos error here - std::string msg = error.what(); - ASSERT_PRED_FORMAT2(::testing::IsSubstring, "hello_world_failure", msg); - ASSERT_PRED_FORMAT2(::testing::IsSubstring, - typename device::memory_space{}.name(), msg); - // Can't figure out how to make assertions either/or, so we'll just use - // an if statement here for now. Test failure message will be a bit - // misleading, but developers should figure out what's going on pretty - // quickly. - if (msg.find("is not a valid size") != std::string::npos) { - ASSERT_PRED_FORMAT2(::testing::IsSubstring, "is not a valid size", msg); - } else -#ifdef KOKKOS_ENABLE_SYCL - if (msg.find("insufficient memory") != std::string::npos) -#endif - { - ASSERT_PRED_FORMAT2(::testing::IsSubstring, "insufficient memory", msg); - } - // SYCL cannot tell the reason why a memory allocation failed -#ifdef KOKKOS_ENABLE_SYCL - else { - // Otherwise, there has to be some sort of "unknown error" error - ASSERT_PRED_FORMAT2(::testing::IsSubstring, - "because of an unknown error.", msg); - } -#endif - did_throw = true; - } - ASSERT_TRUE(did_throw); - } }; } // namespace Test diff --git a/lib/kokkos/core/unit_test/TestViewAPI_c.hpp b/lib/kokkos/core/unit_test/TestViewAPI_c.hpp index 5efbd95bc9..042da1e984 100644 --- a/lib/kokkos/core/unit_test/TestViewAPI_c.hpp +++ b/lib/kokkos/core/unit_test/TestViewAPI_c.hpp @@ -19,6 +19,7 @@ namespace Test { TEST(TEST_CATEGORY, view_api_c) { + TestViewAPI::run_test_refcount_exception(); TestViewAPI::run_test_deep_copy_empty(); TestViewAPI::run_test_view_operator_b(); } diff --git a/lib/kokkos/core/unit_test/TestViewAPI_d.hpp b/lib/kokkos/core/unit_test/TestViewAPI_d.hpp index b0d759ffcc..075ac3329c 100644 --- a/lib/kokkos/core/unit_test/TestViewAPI_d.hpp +++ b/lib/kokkos/core/unit_test/TestViewAPI_d.hpp @@ -26,22 +26,4 @@ TEST(TEST_CATEGORY, view_api_d) { TestViewAPI::run_test_view_operator_c(); } -TEST(TEST_CATEGORY, view_allocation_error) { -#if defined(__has_feature) -#if __has_feature(address_sanitizer) - GTEST_SKIP() << "AddressSanitzer detects allocating too much memory " - "preventing our checks to run"; -#endif -#endif -#if ((HIP_VERSION_MAJOR == 5) && (HIP_VERSION_MINOR == 3)) - GTEST_SKIP() << "ROCm 5.3 segfaults when trying to allocate too much memory"; -#endif -#if defined(KOKKOS_ENABLE_OPENACC) // FIXME_OPENACC - if (std::is_same_v) { - GTEST_SKIP() << "acc_malloc() not properly returning nullptr"; - } -#endif - TestViewAPI::run_test_error(); -} - } // namespace Test diff --git a/lib/kokkos/core/unit_test/TestViewBadAlloc.hpp b/lib/kokkos/core/unit_test/TestViewBadAlloc.hpp new file mode 100644 index 0000000000..7cb2f91655 --- /dev/null +++ b/lib/kokkos/core/unit_test/TestViewBadAlloc.hpp @@ -0,0 +1,86 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 4.0 +// Copyright (2022) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Part of Kokkos, under the Apache License v2.0 with LLVM Exceptions. +// See https://kokkos.org/LICENSE for license information. +// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception +// +//@HEADER + +#include + +#include + +namespace { + +template +void test_view_bad_alloc() { + bool did_throw = false; + auto too_large = std::numeric_limits::max() - 42; + std::string label = "my_label"; + try { + auto should_always_fail = + Kokkos::View(label, too_large); + } catch (std::runtime_error const &error) { + std::string msg = error.what(); + ASSERT_PRED_FORMAT2( + ::testing::IsSubstring, + std::string(MemorySpace::name()) + " memory space failed to allocate", + msg) + << "memory space name is missing"; + ASSERT_PRED_FORMAT2(::testing::IsSubstring, + std::string("(label=\"") + label + "\")", msg) + << "label is missing"; + did_throw = true; + } + ASSERT_TRUE(did_throw); +} + +TEST(TEST_CATEGORY, view_bad_alloc) { + using ExecutionSpace = TEST_EXECSPACE; + using MemorySpace = ExecutionSpace::memory_space; +#if defined(__has_feature) +#if __has_feature(address_sanitizer) + if (std::is_same_v) { + GTEST_SKIP() << "AddressSanitizer detects allocating too much memory " + "preventing our checks to run"; + } +#endif +#endif +#if ((HIP_VERSION_MAJOR == 5) && (HIP_VERSION_MINOR == 3)) + if (std::is_same_v) { + GTEST_SKIP() + << "ROCm 5.3 segfaults when trying to allocate too much memory"; + } +#endif +#if defined(KOKKOS_ENABLE_OPENACC) // FIXME_OPENACC + if (std::is_same_v) { + GTEST_SKIP() << "acc_malloc() not properly returning nullptr"; + } +#endif + + test_view_bad_alloc(); + + constexpr bool execution_space_is_device = + std::is_same_v && + !std::is_same_v; + + if constexpr (execution_space_is_device) { + if constexpr (Kokkos::has_shared_space) { + test_view_bad_alloc(); + } + if constexpr (Kokkos::has_shared_host_pinned_space) { + test_view_bad_alloc(); + } + } +} + +} // namespace diff --git a/lib/kokkos/core/unit_test/TestViewCopy_c.hpp b/lib/kokkos/core/unit_test/TestViewCopy_c.hpp new file mode 100644 index 0000000000..758af13c7d --- /dev/null +++ b/lib/kokkos/core/unit_test/TestViewCopy_c.hpp @@ -0,0 +1,434 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 4.0 +// Copyright (2022) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Part of Kokkos, under the Apache License v2.0 with LLVM Exceptions. +// See https://kokkos.org/LICENSE for license information. +// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception +// +//@HEADER + +#include + +#include + +namespace { +// Do not rely on deep_copy(0) as we want to test it! +template +void reset_view(const ExecSpace& space, ViewType& a, int magic) { + auto policy = Kokkos::RangePolicy(space, 0, a.span()); + + assert(a.span_is_contiguous()); + + Kokkos::parallel_for( + "TestViewCopy::ResetView", policy, + KOKKOS_LAMBDA(int i) { a.data()[i] = magic; }); +} + +template +size_t compute_overall_sum(const ExecSpace& space, ViewType& a) { + auto policy = Kokkos::RangePolicy(space, 0, a.span()); + + assert(a.span_is_contiguous()); + + typename ViewType::value_type sum = 0; + Kokkos::parallel_reduce( + "TestViewCopy::ComputeSum", policy, + KOKKOS_LAMBDA(int i, int& lcl_sum) { lcl_sum += a.data()[i]; }, sum); + + return static_cast(sum); +} + +template +bool check_magic_value( + const ExecSpace& space, const Kokkos::View& a, int magic, + std::enable_if_t::rank == 0>* = nullptr) { + auto policy = Kokkos::RangePolicy(space, 0, 1); + + bool all_elements_are_set; // Uninitialized, set by parallel_reduce + + Kokkos::parallel_reduce( + "TestViewCopy::CheckMagicValueRank0", policy, + KOKKOS_LAMBDA(int, bool& local_check) { local_check &= (a() == magic); }, + Kokkos::LAnd(all_elements_are_set)); + + return all_elements_are_set; +} + +template +bool check_magic_value( + const ExecSpace& space, const Kokkos::View& a, int magic, + std::enable_if_t::rank == 1>* = nullptr) { + auto policy = Kokkos::RangePolicy(space, 0, a.extent(0)); + + bool all_elements_are_set; // Uninitialized, set by parallel_reduce + + Kokkos::parallel_reduce( + "TestViewCopy::CheckMagicValueRank1", policy, + KOKKOS_LAMBDA(int i, bool& local_check) { + local_check &= (a(i) == magic); + }, + Kokkos::LAnd(all_elements_are_set)); + + return all_elements_are_set; +} + +template +bool check_magic_value( + const ExecSpace& space, const Kokkos::View& a, int magic, + std::enable_if_t::rank == 2>* = nullptr) { + auto policy = Kokkos::MDRangePolicy, ExecSpace>( + space, {0, 0}, {a.extent(0), a.extent(1)}); + + bool all_elements_are_set; // Uninitialized, set by parallel_reduce + + Kokkos::parallel_reduce( + "TestViewCopy::CheckMagicValueRank2", policy, + KOKKOS_LAMBDA(int i0, int i1, bool& local_check) { + local_check &= (a(i0, i1) == magic); + }, + Kokkos::LAnd(all_elements_are_set)); + + return all_elements_are_set; +} + +template +bool check_magic_value( + const ExecSpace& space, const Kokkos::View& a, int magic, + std::enable_if_t::rank == 3>* = nullptr) { + auto policy = Kokkos::MDRangePolicy, ExecSpace>( + space, {0, 0, 0}, {a.extent(0), a.extent(1), a.extent(2)}); + + bool all_elements_are_set; // Uninitialized, set by parallel_reduce + + Kokkos::parallel_reduce( + "TestViewCopy::CheckMagicValueRank3", policy, + KOKKOS_LAMBDA(int i0, int i1, int i2, bool& local_check) { + local_check &= (a(i0, i1, i2) == magic); + }, + Kokkos::LAnd(all_elements_are_set)); + + return all_elements_are_set; +} + +template +bool check_magic_value( + const ExecSpace& space, const Kokkos::View& a, int magic, + std::enable_if_t::rank == 4>* = nullptr) { + auto policy = Kokkos::MDRangePolicy, ExecSpace>( + space, {0, 0, 0, 0}, + {a.extent(0), a.extent(1), a.extent(2), a.extent(3)}); + + bool all_elements_are_set; // Uninitialized, set by parallel_reduce + + Kokkos::parallel_reduce( + "TestViewCopy::CheckMagicValueRank4", policy, + KOKKOS_LAMBDA(int i0, int i1, int i2, int i3, bool& local_check) { + local_check &= (a(i0, i1, i2, i3) == magic); + }, + Kokkos::LAnd(all_elements_are_set)); + + return all_elements_are_set; +} + +template +bool check_magic_value( + const ExecSpace& space, const Kokkos::View& a, int magic, + std::enable_if_t::rank == 5>* = nullptr) { + auto policy = Kokkos::MDRangePolicy, ExecSpace>( + space, {0, 0, 0, 0, 0}, + {a.extent(0), a.extent(1), a.extent(2), a.extent(3), a.extent(4)}); + + bool all_elements_are_set; // Uninitialized, set by parallel_reduce + + Kokkos::parallel_reduce( + "TestViewCopy::CheckMagicValueRank5", policy, + KOKKOS_LAMBDA(int i0, int i1, int i2, int i3, int i4, bool& local_check) { + local_check &= (a(i0, i1, i2, i3, i4) == magic); + }, + Kokkos::LAnd(all_elements_are_set)); + + return all_elements_are_set; +} + +template +bool check_magic_value( + const ExecSpace& space, const Kokkos::View& a, int magic, + std::enable_if_t::rank == 6>* = nullptr) { + auto policy = Kokkos::MDRangePolicy, ExecSpace>( + space, {0, 0, 0, 0, 0, 0}, + {a.extent(0), a.extent(1), a.extent(2), a.extent(3), a.extent(4), + a.extent(5)}); + + bool all_elements_are_set; // Uninitialized, set by parallel_reduce + + Kokkos::parallel_reduce( + "TestViewCopy::CheckMagicValueRank6", policy, + KOKKOS_LAMBDA(int i0, int i1, int i2, int i3, int i4, int i5, + bool& local_check) { + local_check &= (a(i0, i1, i2, i3, i4, i5) == magic); + }, + Kokkos::LAnd(all_elements_are_set)); + + return all_elements_are_set; +} + +template +bool check_magic_value( + const ExecSpace& space, const Kokkos::View& a, int magic, + std::enable_if_t::rank == 7>* = nullptr) { + auto policy = Kokkos::MDRangePolicy, ExecSpace>( + space, {0, 0, 0, 0, 0, 0}, + {a.extent(0), a.extent(1), a.extent(2), a.extent(3), a.extent(4), + a.extent(5)}); + + bool all_elements_are_set = true; + + for (size_t outer = 0; outer < a.extent(6); ++outer) { + bool all_local_elements_are_set; // Uninitialized, set by parallel_reduce + Kokkos::parallel_reduce( + "TestViewCopy::CheckMagicValueRank7", policy, + KOKKOS_LAMBDA(int i0, int i1, int i2, int i3, int i4, int i5, + bool& local_check) { + local_check &= (a(i0, i1, i2, i3, i4, i5, outer) == magic); + }, + Kokkos::LAnd(all_local_elements_are_set)); + + all_elements_are_set = all_elements_are_set && all_local_elements_are_set; + } + return all_elements_are_set; +} + +template +bool check_magic_value( + const ExecSpace& space, const Kokkos::View& a, int magic, + std::enable_if_t::rank == 8>* = nullptr) { + auto policy = Kokkos::MDRangePolicy, ExecSpace>( + space, {0, 0, 0, 0, 0, 0}, + {a.extent(0), a.extent(1), a.extent(2), a.extent(3), a.extent(4), + a.extent(5)}); + + bool all_elements_are_set = true; + + for (size_t outer = 0; outer < a.extent(7); ++outer) { + for (size_t inner = 0; inner < a.extent(6); ++inner) { + bool all_local_elements_are_set; // Uninitialized, set by parallel_reduce + Kokkos::parallel_reduce( + "TestViewCopy::CheckMagicValueRank8", policy, + KOKKOS_LAMBDA(int i0, int i1, int i2, int i3, int i4, int i5, + bool& local_check) { + local_check &= (a(i0, i1, i2, i3, i4, i5, inner, outer) == magic); + }, + Kokkos::LAnd(all_local_elements_are_set)); + + all_elements_are_set = all_elements_are_set && all_local_elements_are_set; + } + } + return all_elements_are_set; +} + +template +bool view_fill_test(const ExecSpace& space, ViewType& a, int magic) { + Kokkos::deep_copy(space, a, magic); +#if defined(KOKKOS_ENABLE_OPENMPTARGET) + // FIXME_OPENMPTARGET Does not work with Land reducer + return true; +#else // KOKKOS_ENABLE_OPENMPTARGET + return check_magic_value(space, a, magic); +#endif // KOKKOS_ENABLE_OPENMPTARGET +} + +template +void run_test() { + int magic = 19; + + using ViewType = Kokkos::View; + // Create views with different lengths for each dimension + // We want to test if all loops are over the correct dimensions + // We use prime numbers to make sure that the strides are different + ViewType a_decreasing("a", 23, 19, 17, 13, 11, 7, 5, 3); + // We also test with increasing strides to catch more "out-of-bounds" errors + // within subviews. + ViewType a_increasing("a", 3, 5, 7, 11, 13, 17, 19, 23); + + using exec_space = typename Space::execution_space; + auto space = exec_space(); + + // Use subviews in the tests to have cases with different ranks and + // non-contiguous memory + // Tests have two parts: + // 1. Fill the subview with a magic value and check that all elements are set + // 2. Check if only the subview is set by summing all elements in the view and + // comparing to the subview size times the magic value + + // Rank 0 + { + auto sub_dec = Kokkos::subview(a_decreasing, 0, 0, 0, 0, 0, 0, 0, 0); + EXPECT_TRUE(view_fill_test(space, sub_dec, magic)); + EXPECT_EQ(compute_overall_sum(space, a_decreasing), + static_cast(magic)); + + auto sub_inc = Kokkos::subview(a_increasing, 0, 0, 0, 0, 0, 0, 0, 0); + EXPECT_TRUE(view_fill_test(space, sub_inc, magic)); + EXPECT_EQ(compute_overall_sum(space, a_increasing), + static_cast(magic)); + } + reset_view(space, a_decreasing, 0); + reset_view(space, a_increasing, 0); + + // Rank 1 + { + auto sub_dec = + Kokkos::subview(a_decreasing, Kokkos::ALL, 0, 0, 0, 0, 0, 0, 0); + EXPECT_TRUE(view_fill_test(space, sub_dec, magic)); + EXPECT_EQ(compute_overall_sum(space, a_decreasing), sub_dec.size() * magic); + + auto sub_inc = + Kokkos::subview(a_increasing, Kokkos::ALL, 0, 0, 0, 0, 0, 0, 0); + EXPECT_TRUE(view_fill_test(space, sub_inc, magic)); + EXPECT_EQ(compute_overall_sum(space, a_increasing), sub_inc.size() * magic); + } + reset_view(space, a_decreasing, 0); + reset_view(space, a_increasing, 0); + + // Rank 2 + { + auto sub_dec = Kokkos::subview(a_decreasing, Kokkos::ALL, Kokkos::ALL, 0, 0, + 0, 0, 0, 0); + EXPECT_TRUE(view_fill_test(space, sub_dec, magic)); + EXPECT_EQ(compute_overall_sum(space, a_decreasing), sub_dec.size() * magic); + + auto sub_inc = Kokkos::subview(a_increasing, Kokkos::ALL, Kokkos::ALL, 0, 0, + 0, 0, 0, 0); + EXPECT_TRUE(view_fill_test(space, sub_inc, magic)); + EXPECT_EQ(compute_overall_sum(space, a_increasing), sub_inc.size() * magic); + } + reset_view(space, a_decreasing, 0); + reset_view(space, a_increasing, 0); + space.fence(); + + // Rank 3 + { + auto sub_dec = Kokkos::subview(a_decreasing, Kokkos::ALL, Kokkos::ALL, + Kokkos::ALL, 0, 0, 0, 0, 0); + EXPECT_TRUE(view_fill_test(space, sub_dec, magic)); + EXPECT_EQ( + compute_overall_sum(space, a_decreasing), + sub_dec.extent(0) * sub_dec.extent(1) * sub_dec.extent(2) * magic); + + auto sub_inc = Kokkos::subview(a_increasing, Kokkos::ALL, Kokkos::ALL, + Kokkos::ALL, 0, 0, 0, 0, 0); + EXPECT_TRUE(view_fill_test(space, sub_inc, magic)); + EXPECT_EQ(compute_overall_sum(space, a_increasing), sub_inc.size() * magic); + } + reset_view(space, a_decreasing, 0); + reset_view(space, a_increasing, 0); + space.fence(); + + // Rank 4 + { + auto sub_dec = Kokkos::subview(a_decreasing, Kokkos::ALL, Kokkos::ALL, + Kokkos::ALL, Kokkos::ALL, 0, 0, 0, 0); + EXPECT_TRUE(view_fill_test(space, sub_dec, magic)); + EXPECT_EQ(compute_overall_sum(space, a_decreasing), + sub_dec.extent(0) * sub_dec.extent(1) * sub_dec.extent(2) * + sub_dec.extent(3) * magic); + + auto sub_inc = Kokkos::subview(a_increasing, Kokkos::ALL, Kokkos::ALL, + Kokkos::ALL, Kokkos::ALL, 0, 0, 0, 0); + EXPECT_TRUE(view_fill_test(space, sub_inc, magic)); + EXPECT_EQ(compute_overall_sum(space, a_increasing), sub_inc.size() * magic); + } + reset_view(space, a_decreasing, 0); + reset_view(space, a_increasing, 0); + space.fence(); + + // Rank 5 + { + auto sub_dec = + Kokkos::subview(a_decreasing, Kokkos::ALL, Kokkos::ALL, Kokkos::ALL, + Kokkos::ALL, Kokkos::ALL, 0, 0, 0); + EXPECT_TRUE(view_fill_test(space, sub_dec, magic)); + EXPECT_EQ(compute_overall_sum(space, a_decreasing), sub_dec.size() * magic); + + auto sub_inc = + Kokkos::subview(a_increasing, Kokkos::ALL, Kokkos::ALL, Kokkos::ALL, + Kokkos::ALL, Kokkos::ALL, 0, 0, 0); + EXPECT_TRUE(view_fill_test(space, sub_inc, magic)); + EXPECT_EQ(compute_overall_sum(space, a_increasing), sub_inc.size() * magic); + } + reset_view(space, a_decreasing, 0); + reset_view(space, a_increasing, 0); + space.fence(); + + // Rank 6 + { + auto sub_dec = + Kokkos::subview(a_decreasing, Kokkos::ALL, Kokkos::ALL, Kokkos::ALL, + Kokkos::ALL, Kokkos::ALL, Kokkos::ALL, 0, 0); + EXPECT_TRUE(view_fill_test(space, sub_dec, magic)); + EXPECT_EQ(compute_overall_sum(space, a_decreasing), sub_dec.size() * magic); + + auto sub_inc = + Kokkos::subview(a_increasing, Kokkos::ALL, Kokkos::ALL, Kokkos::ALL, + Kokkos::ALL, Kokkos::ALL, Kokkos::ALL, 0, 0); + EXPECT_TRUE(view_fill_test(space, sub_inc, magic)); + EXPECT_EQ(compute_overall_sum(space, a_increasing), sub_inc.size() * magic); + } + reset_view(space, a_decreasing, 0); + reset_view(space, a_increasing, 0); + space.fence(); + + // Rank 7 + { + auto sub_dec = + Kokkos::subview(a_decreasing, Kokkos::ALL, Kokkos::ALL, Kokkos::ALL, + Kokkos::ALL, Kokkos::ALL, Kokkos::ALL, Kokkos::ALL, 0); + EXPECT_TRUE(view_fill_test(space, sub_dec, magic)); + EXPECT_EQ(compute_overall_sum(space, a_decreasing), sub_dec.size() * magic); + + auto sub_inc = + Kokkos::subview(a_increasing, Kokkos::ALL, Kokkos::ALL, Kokkos::ALL, + Kokkos::ALL, Kokkos::ALL, Kokkos::ALL, Kokkos::ALL, 0); + EXPECT_TRUE(view_fill_test(space, sub_inc, magic)); + EXPECT_EQ(compute_overall_sum(space, a_increasing), sub_inc.size() * magic); + } + reset_view(space, a_decreasing, 0); + reset_view(space, a_increasing, 0); + space.fence(); + + // Rank 8 + { + auto sub_dec = Kokkos::subview( + a_decreasing, Kokkos::ALL, Kokkos::ALL, Kokkos::ALL, Kokkos::ALL, + Kokkos::ALL, Kokkos::ALL, Kokkos::ALL, std::make_pair(0, 2)); + EXPECT_TRUE(view_fill_test(space, sub_dec, magic)); + EXPECT_EQ(compute_overall_sum(space, a_decreasing), sub_dec.size() * magic); + + auto sub_inc = Kokkos::subview( + a_increasing, Kokkos::ALL, Kokkos::ALL, Kokkos::ALL, Kokkos::ALL, + Kokkos::ALL, Kokkos::ALL, Kokkos::ALL, std::make_pair(0, 2)); + EXPECT_TRUE(view_fill_test(space, sub_inc, magic)); + EXPECT_EQ(compute_overall_sum(space, a_increasing), sub_inc.size() * magic); + } +} + +TEST(TEST_CATEGORY, view_fill_tests_layout_right) { + using Space = TEST_EXECSPACE; + using Layout = Kokkos::LayoutRight; + run_test(); +} + +TEST(TEST_CATEGORY, view_fill_tests_layout_left) { + using Space = TEST_EXECSPACE; + using Layout = Kokkos::LayoutLeft; + run_test(); +} + +} // namespace diff --git a/lib/kokkos/core/unit_test/TestViewLayoutTiled.hpp b/lib/kokkos/core/unit_test/TestViewLayoutTiled.hpp deleted file mode 100644 index 67308212ee..0000000000 --- a/lib/kokkos/core/unit_test/TestViewLayoutTiled.hpp +++ /dev/null @@ -1,1756 +0,0 @@ -//@HEADER -// ************************************************************************ -// -// Kokkos v. 4.0 -// Copyright (2022) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Part of Kokkos, under the Apache License v2.0 with LLVM Exceptions. -// See https://kokkos.org/LICENSE for license information. -// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception -// -//@HEADER - -#ifndef KOKKOS_IMPL_PUBLIC_INCLUDE -#define KOKKOS_IMPL_PUBLIC_INCLUDE -#endif - -#include - -#include - -#include -#include - -#include -#include - -namespace Test { - -namespace { - -template -struct TestViewLayoutTiled { - using Scalar = double; - - static constexpr int T0 = 2; - static constexpr int T1 = 4; - static constexpr int T2 = 4; - static constexpr int T3 = 2; - static constexpr int T4 = 2; - static constexpr int T5 = 2; - static constexpr int T6 = 2; - static constexpr int T7 = 2; - - // Rank 2 - using LayoutLL_2D_2x4 = - Kokkos::Experimental::LayoutTiled; - using LayoutRL_2D_2x4 = - Kokkos::Experimental::LayoutTiled; - using LayoutLR_2D_2x4 = - Kokkos::Experimental::LayoutTiled; - using LayoutRR_2D_2x4 = - Kokkos::Experimental::LayoutTiled; - - // Rank 3 - using LayoutLL_3D_2x4x4 = - Kokkos::Experimental::LayoutTiled; - using LayoutRL_3D_2x4x4 = - Kokkos::Experimental::LayoutTiled; - using LayoutLR_3D_2x4x4 = - Kokkos::Experimental::LayoutTiled; - using LayoutRR_3D_2x4x4 = - Kokkos::Experimental::LayoutTiled; - - // Rank 4 - using LayoutLL_4D_2x4x4x2 = - Kokkos::Experimental::LayoutTiled; - using LayoutRL_4D_2x4x4x2 = - Kokkos::Experimental::LayoutTiled; - using LayoutLR_4D_2x4x4x2 = - Kokkos::Experimental::LayoutTiled; - using LayoutRR_4D_2x4x4x2 = - Kokkos::Experimental::LayoutTiled; - -#if !defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA) - static void test_view_layout_tiled_2d(const int, const int) { -#else - static void test_view_layout_tiled_2d(const int N0, const int N1) { - const int FT = T0 * T1; - - const int NT0 = int(std::ceil(N0 / T0)); - const int NT1 = int(std::ceil(N1 / T1)); - // Test create_mirror_view, deep_copy - // Create LL View - { - using ViewType = - typename Kokkos::View; - ViewType v("v", N0, N1); - - typename ViewType::HostMirror hv = Kokkos::create_mirror_view(v); - - // Initialize host-view - for (int tj = 0; tj < NT1; ++tj) { - for (int ti = 0; ti < NT0; ++ti) { - for (int j = 0; j < T1; ++j) { - for (int i = 0; i < T0; ++i) { - hv(ti * T0 + i, tj * T1 + j) = - (ti + tj * NT0) * FT + (i + j * T0); - } - } - } - } - - // copy to device - Kokkos::deep_copy(v, hv); - - Kokkos::MDRangePolicy< - Kokkos::Rank<2, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, - ExecSpace> - mdrangepolicy({0, 0}, {NT0, NT1}, {T0, T1}); - - // iterate by tile - Kokkos::parallel_for( - "ViewTile rank 2 LL", mdrangepolicy, - KOKKOS_LAMBDA(const int ti, const int tj) { - for (int j = 0; j < T1; ++j) { - for (int i = 0; i < T0; ++i) { - if ((ti * T0 + i < N0) && (tj * T1 + j < N1)) { - v(ti * T0 + i, tj * T1 + j) += 1; - } - } - } - }); - - Kokkos::deep_copy(hv, v); - - long counter_subview = 0; - long counter_inc = 0; - for (int tj = 0; tj < NT1; ++tj) { - for (int ti = 0; ti < NT0; ++ti) { - auto tile_subview = Kokkos::tile_subview(hv, ti, tj); - for (int j = 0; j < T1; ++j) { - for (int i = 0; i < T0; ++i) { - if (tile_subview(i, j) != hv(ti * T0 + i, tj * T1 + j)) { - ++counter_subview; - } - if (tile_subview(i, j) != - ((ti + tj * NT0) * FT + (i + j * T0) + 1)) { - ++counter_inc; - } - } - } - } - } - ASSERT_EQ(counter_subview, long(0)); - ASSERT_EQ(counter_inc, long(0)); - } - - // Create RL View - { - using ViewType = - typename Kokkos::View; - Kokkos::View v("v", N0, N1); - - typename ViewType::HostMirror hv = Kokkos::create_mirror_view(v); - - // Initialize host-view - for (int ti = 0; ti < NT0; ++ti) { - for (int tj = 0; tj < NT1; ++tj) { - for (int j = 0; j < T1; ++j) { - for (int i = 0; i < T0; ++i) { - hv(ti * T0 + i, tj * T1 + j) = - (ti * NT1 + tj) * FT + (i + j * T0); - } - } - } - } - - // copy to device - Kokkos::deep_copy(v, hv); - - Kokkos::MDRangePolicy< - Kokkos::Rank<2, Kokkos::Iterate::Right, Kokkos::Iterate::Left>, - ExecSpace> - mdrangepolicy({0, 0}, {NT0, NT1}, {T0, T1}); - - // iterate by tile - Kokkos::parallel_for( - "ViewTile rank 2 RL", mdrangepolicy, - KOKKOS_LAMBDA(const int ti, const int tj) { - for (int j = 0; j < T1; ++j) { - for (int i = 0; i < T0; ++i) { - if ((ti * T0 + i < N0) && (tj * T1 + j < N1)) { - v(ti * T0 + i, tj * T1 + j) += 1; - } - } - } - }); - - Kokkos::deep_copy(hv, v); - - long counter_subview = 0; - long counter_inc = 0; - - for (int ti = 0; ti < NT0; ++ti) { - for (int tj = 0; tj < NT1; ++tj) { - auto tile_subview = Kokkos::tile_subview(hv, ti, tj); - for (int j = 0; j < T1; ++j) { - for (int i = 0; i < T0; ++i) { - if (tile_subview(i, j) != hv(ti * T0 + i, tj * T1 + j)) { - ++counter_subview; - } - if (tile_subview(i, j) != - ((ti * NT1 + tj) * FT + (i + j * T0) + 1)) { - ++counter_inc; - } - } - } - } - } - ASSERT_EQ(counter_subview, long(0)); - ASSERT_EQ(counter_inc, long(0)); - } // end scope - - // Create LR View - { - using ViewType = - typename Kokkos::View; - Kokkos::View v("v", N0, N1); - - typename ViewType::HostMirror hv = Kokkos::create_mirror_view(v); - - // Initialize host-view - for (int tj = 0; tj < NT1; ++tj) { - for (int ti = 0; ti < NT0; ++ti) { - for (int i = 0; i < T0; ++i) { - for (int j = 0; j < T1; ++j) { - hv(ti * T0 + i, tj * T1 + j) = - (ti + tj * NT0) * FT + (i * T1 + j); - } - } - } - } - - // copy to device - Kokkos::deep_copy(v, hv); - - Kokkos::MDRangePolicy< - Kokkos::Rank<2, Kokkos::Iterate::Left, Kokkos::Iterate::Right>, - ExecSpace> - mdrangepolicy({0, 0}, {NT0, NT1}, {T0, T1}); - - // iterate by tile - Kokkos::parallel_for( - "ViewTile rank 2 LR", mdrangepolicy, - KOKKOS_LAMBDA(const int ti, const int tj) { - for (int j = 0; j < T1; ++j) { - for (int i = 0; i < T0; ++i) { - if ((ti * T0 + i < N0) && (tj * T1 + j < N1)) { - v(ti * T0 + i, tj * T1 + j) += 1; - } - } - } - }); - - Kokkos::deep_copy(hv, v); - - long counter_subview = 0; - long counter_inc = 0; - - for (int tj = 0; tj < NT1; ++tj) { - for (int ti = 0; ti < NT0; ++ti) { - auto tile_subview = Kokkos::tile_subview(hv, ti, tj); - for (int i = 0; i < T0; ++i) { - for (int j = 0; j < T1; ++j) { - if (tile_subview(i, j) != hv(ti * T0 + i, tj * T1 + j)) { - ++counter_subview; - } - if (tile_subview(i, j) != - ((ti + tj * NT0) * FT + (i * T1 + j) + 1)) { - ++counter_inc; - } - } - } - } - } - ASSERT_EQ(counter_subview, long(0)); - ASSERT_EQ(counter_inc, long(0)); - } // end scope - - // Create RR View - { - using ViewType = - typename Kokkos::View; - Kokkos::View v("v", N0, N1); - - typename ViewType::HostMirror hv = Kokkos::create_mirror_view(v); - - // Initialize host-view - for (int ti = 0; ti < NT0; ++ti) { - for (int tj = 0; tj < NT1; ++tj) { - for (int i = 0; i < T0; ++i) { - for (int j = 0; j < T1; ++j) { - hv(ti * T0 + i, tj * T1 + j) = - (ti * NT1 + tj) * FT + (i * T1 + j); - } - } - } - } - - // copy to device - Kokkos::deep_copy(v, hv); - - Kokkos::MDRangePolicy< - Kokkos::Rank<2, Kokkos::Iterate::Left, Kokkos::Iterate::Right>, - ExecSpace> - mdrangepolicy({0, 0}, {NT0, NT1}, {T0, T1}); - - // iterate by tile - Kokkos::parallel_for( - "ViewTile rank 2 LR", mdrangepolicy, - KOKKOS_LAMBDA(const int ti, const int tj) { - for (int j = 0; j < T1; ++j) { - for (int i = 0; i < T0; ++i) { - if ((ti * T0 + i < N0) && (tj * T1 + j < N1)) { - v(ti * T0 + i, tj * T1 + j) += 1; - } - } - } - }); - - Kokkos::deep_copy(hv, v); - - long counter_subview = 0; - long counter_inc = 0; - - for (int ti = 0; ti < NT0; ++ti) { - for (int tj = 0; tj < NT1; ++tj) { - auto tile_subview = Kokkos::tile_subview(hv, ti, tj); - for (int i = 0; i < T0; ++i) { - for (int j = 0; j < T1; ++j) { - if (tile_subview(i, j) != hv(ti * T0 + i, tj * T1 + j)) { - ++counter_subview; - } - if (tile_subview(i, j) != - ((ti * NT1 + tj) * FT + (i * T1 + j) + 1)) { - ++counter_inc; - } - } - } - } - } - ASSERT_EQ(counter_subview, long(0)); - ASSERT_EQ(counter_inc, long(0)); - } // end scope -#endif - } // end test_view_layout_tiled_2d - -#if !defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA) - static void test_view_layout_tiled_3d(const int, const int, const int) { -#else - static void test_view_layout_tiled_3d(const int N0, const int N1, - const int N2) { - const int FT = T0 * T1 * T2; - - const int NT0 = int(std::ceil(N0 / T0)); - const int NT1 = int(std::ceil(N1 / T1)); - const int NT2 = int(std::ceil(N2 / T2)); - - // Create LL View - { - using ViewType = Kokkos::View; - Kokkos::View dv("dv", N0, N1, - N2); - - typename ViewType::HostMirror v = Kokkos::create_mirror_view(dv); - - // Initialize on host - for (int tk = 0; tk < NT2; ++tk) { - for (int tj = 0; tj < NT1; ++tj) { - for (int ti = 0; ti < NT0; ++ti) { - for (int k = 0; k < T2; ++k) { - for (int j = 0; j < T1; ++j) { - for (int i = 0; i < T0; ++i) { - v(ti * T0 + i, tj * T1 + j, tk * T2 + k) = - (ti + tj * NT0 + tk * N0 * N1) * FT + - (i + j * T0 + k * T0 * T1); - } - } - } - } - } - } - - // copy to device - Kokkos::deep_copy(dv, v); - - Kokkos::MDRangePolicy< - Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, - ExecSpace> - mdrangepolicy({0, 0, 0}, {N0, N1, N2}, {T0, T1, T2}); - - // iterate by tile - Kokkos::parallel_for( - "ViewTile rank 3 LL", mdrangepolicy, - KOKKOS_LAMBDA(const int i, const int j, const int k) { - dv(i, j, k) += 1; - }); - - Kokkos::deep_copy(v, dv); - - long counter_subview = 0; - long counter_inc = 0; - - for (int tk = 0; tk < NT2; ++tk) { - for (int tj = 0; tj < NT1; ++tj) { - for (int ti = 0; ti < NT0; ++ti) { - auto tile_subview = Kokkos::tile_subview(v, ti, tj, tk); - for (int k = 0; k < T2; ++k) { - for (int j = 0; j < T1; ++j) { - for (int i = 0; i < T0; ++i) { - if (tile_subview(i, j, k) != - v(ti * T0 + i, tj * T1 + j, tk * T2 + k)) { - ++counter_subview; - } - if (tile_subview(i, j, k) != - ((ti + tj * NT0 + tk * N0 * N1) * FT + - (i + j * T0 + k * T0 * T1) + 1)) { - ++counter_inc; - } - } - } - } - } - } - } - ASSERT_EQ(counter_subview, long(0)); - ASSERT_EQ(counter_inc, long(0)); - } // end scope - - // Create RL View - { - using ViewType = Kokkos::View; - Kokkos::View dv("dv", N0, N1, - N2); - - typename ViewType::HostMirror v = Kokkos::create_mirror_view(dv); - - // Initialize on host - for (int ti = 0; ti < NT0; ++ti) { - for (int tj = 0; tj < NT1; ++tj) { - for (int tk = 0; tk < NT2; ++tk) { - for (int k = 0; k < T2; ++k) { - for (int j = 0; j < T1; ++j) { - for (int i = 0; i < T0; ++i) { - v(ti * T0 + i, tj * T1 + j, tk * T2 + k) = - (ti * NT1 * NT2 + tj * NT2 + tk) * FT + - (i + j * T0 + k * T0 * T1); - } - } - } - } - } - } - - // copy to device - Kokkos::deep_copy(dv, v); - - Kokkos::MDRangePolicy< - Kokkos::Rank<3, Kokkos::Iterate::Right, Kokkos::Iterate::Left>, - ExecSpace> - mdrangepolicy({0, 0, 0}, {N0, N1, N2}, {T0, T1, T2}); - - // iterate by tile - Kokkos::parallel_for( - "ViewTile rank 3 RL", mdrangepolicy, - KOKKOS_LAMBDA(const int i, const int j, const int k) { - dv(i, j, k) += 1; - }); - - Kokkos::deep_copy(v, dv); - - long counter_subview = 0; - long counter_inc = 0; - - for (int ti = 0; ti < NT0; ++ti) { - for (int tj = 0; tj < NT1; ++tj) { - for (int tk = 0; tk < NT2; ++tk) { - auto tile_subview = Kokkos::tile_subview(v, ti, tj, tk); - for (int k = 0; k < T2; ++k) { - for (int j = 0; j < T1; ++j) { - for (int i = 0; i < T0; ++i) { - if (tile_subview(i, j, k) != - v(ti * T0 + i, tj * T1 + j, tk * T2 + k)) { - ++counter_subview; - } - if (tile_subview(i, j, k) != - ((ti * NT1 * NT2 + tj * NT2 + tk) * FT + - (i + j * T0 + k * T0 * T1) + 1)) { - ++counter_inc; - } - } - } - } - } - } - } - ASSERT_EQ(counter_subview, long(0)); - ASSERT_EQ(counter_inc, long(0)); - } // end scope - - // Create LR View - { - using ViewType = Kokkos::View; - Kokkos::View dv("dv", N0, N1, - N2); - - typename ViewType::HostMirror v = Kokkos::create_mirror_view(dv); - - // Initialize on host - for (int tk = 0; tk < NT2; ++tk) { - for (int tj = 0; tj < NT1; ++tj) { - for (int ti = 0; ti < NT0; ++ti) { - for (int i = 0; i < T0; ++i) { - for (int j = 0; j < T1; ++j) { - for (int k = 0; k < T2; ++k) { - v(ti * T0 + i, tj * T1 + j, tk * T2 + k) = - (ti + tj * NT0 + tk * NT0 * NT1) * FT + - (i * T1 * T2 + j * T2 + k); - } - } - } - } - } - } - - // copy to device - Kokkos::deep_copy(dv, v); - - Kokkos::MDRangePolicy< - Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Right>, - ExecSpace> - mdrangepolicy({0, 0, 0}, {N0, N1, N2}, {T0, T1, T2}); - - // iterate by tile - Kokkos::parallel_for( - "ViewTile rank 3 LR", mdrangepolicy, - KOKKOS_LAMBDA(const int i, const int j, const int k) { - dv(i, j, k) += 1; - }); - - Kokkos::deep_copy(v, dv); - - long counter_subview = 0; - long counter_inc = 0; - - for (int tk = 0; tk < NT2; ++tk) { - for (int tj = 0; tj < NT1; ++tj) { - for (int ti = 0; ti < NT0; ++ti) { - auto tile_subview = Kokkos::tile_subview(v, ti, tj, tk); - for (int i = 0; i < T0; ++i) { - for (int j = 0; j < T1; ++j) { - for (int k = 0; k < T2; ++k) { - if (tile_subview(i, j, k) != - v(ti * T0 + i, tj * T1 + j, tk * T2 + k)) { - ++counter_subview; - } - if (tile_subview(i, j, k) != - ((ti + tj * NT0 + tk * NT0 * NT1) * FT + - (i * T1 * T2 + j * T2 + k) + 1)) { - ++counter_inc; - } - } - } - } - } - } - } - ASSERT_EQ(counter_subview, long(0)); - ASSERT_EQ(counter_inc, long(0)); - } // end scope - - // Create RR View - { - using ViewType = Kokkos::View; - Kokkos::View dv("dv", N0, N1, - N2); - - typename ViewType::HostMirror v = Kokkos::create_mirror_view(dv); - - // Initialize on host - for (int ti = 0; ti < NT0; ++ti) { - for (int tj = 0; tj < NT1; ++tj) { - for (int tk = 0; tk < NT2; ++tk) { - for (int i = 0; i < T0; ++i) { - for (int j = 0; j < T1; ++j) { - for (int k = 0; k < T2; ++k) { - v(ti * T0 + i, tj * T1 + j, tk * T2 + k) = - (ti * NT1 * NT2 + tj * NT2 + tk) * FT + - (i * T1 * T2 + j * T2 + k); - } - } - } - } - } - } - - // copy to device - Kokkos::deep_copy(dv, v); - - Kokkos::MDRangePolicy< - Kokkos::Rank<3, Kokkos::Iterate::Right, Kokkos::Iterate::Right>, - ExecSpace> - mdrangepolicy({0, 0, 0}, {N0, N1, N2}, {T0, T1, T2}); - - // iterate by tile - Kokkos::parallel_for( - "ViewTile rank 3 RR", mdrangepolicy, - KOKKOS_LAMBDA(const int i, const int j, const int k) { - dv(i, j, k) += 1; - }); - - Kokkos::deep_copy(v, dv); - - long counter_subview = 0; - long counter_inc = 0; - - for (int ti = 0; ti < NT0; ++ti) { - for (int tj = 0; tj < NT1; ++tj) { - for (int tk = 0; tk < NT2; ++tk) { - auto tile_subview = Kokkos::tile_subview(v, ti, tj, tk); - for (int i = 0; i < T0; ++i) { - for (int j = 0; j < T1; ++j) { - for (int k = 0; k < T2; ++k) { - if (tile_subview(i, j, k) != - v(ti * T0 + i, tj * T1 + j, tk * T2 + k)) { - ++counter_subview; - } - if (tile_subview(i, j, k) != - ((ti * NT1 * NT2 + tj * NT2 + tk) * FT + - (i * T1 * T2 + j * T2 + k) + 1)) { - ++counter_inc; - } - } - } - } - } - } - } - ASSERT_EQ(counter_subview, long(0)); - ASSERT_EQ(counter_inc, long(0)); - } // end scope -#endif - } // end test_view_layout_tiled_3d - -#if !defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA) - static void test_view_layout_tiled_4d(const int, const int, const int, - const int){ -#else - static void test_view_layout_tiled_4d(const int N0, const int N1, - const int N2, const int N3) { - const int FT = T0 * T1 * T2 * T3; - - const int NT0 = int(std::ceil(N0 / T0)); - const int NT1 = int(std::ceil(N1 / T1)); - const int NT2 = int(std::ceil(N2 / T2)); - const int NT3 = int(std::ceil(N3 / T3)); - - // Create LL View - { - using ViewType = Kokkos::View; - Kokkos::View dv("dv", N0, N1, - N2, N3); - - typename ViewType::HostMirror v = Kokkos::create_mirror_view(dv); - - // Initialize on host - for (int tl = 0; tl < NT3; ++tl) { - for (int tk = 0; tk < NT2; ++tk) { - for (int tj = 0; tj < NT1; ++tj) { - for (int ti = 0; ti < NT0; ++ti) { - for (int l = 0; l < T3; ++l) { - for (int k = 0; k < T2; ++k) { - for (int j = 0; j < T1; ++j) { - for (int i = 0; i < T0; ++i) { - v(ti * T0 + i, tj * T1 + j, tk * T2 + k, tl * T3 + l) = - (ti + tj * NT0 + tk * N0 * N1 + tl * N0 * N1 * N2) * - FT + - (i + j * T0 + k * T0 * T1 + l * T0 * T1 * T2); - } - } - } - } - } - } - } - } - - // copy to device - Kokkos::deep_copy(dv, v); - - Kokkos::MDRangePolicy< - Kokkos::Rank<4, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, - ExecSpace> - mdrangepolicy({0, 0, 0, 0}, {N0, N1, N2, N3}, {T0, T1, T2, T3}); - - // iterate by tile - Kokkos::parallel_for( - "ViewTile rank 4 LL", mdrangepolicy, - KOKKOS_LAMBDA(const int i, const int j, const int k, const int l) { - dv(i, j, k, l) += 1; - }); - - Kokkos::deep_copy(v, dv); - - long counter_subview = 0; - long counter_inc = 0; - - for (int tl = 0; tl < NT3; ++tl) { - for (int tk = 0; tk < NT2; ++tk) { - for (int tj = 0; tj < NT1; ++tj) { - for (int ti = 0; ti < NT0; ++ti) { - auto tile_subview = Kokkos::tile_subview(v, ti, tj, tk, tl); - for (int l = 0; l < T3; ++l) { - for (int k = 0; k < T2; ++k) { - for (int j = 0; j < T1; ++j) { - for (int i = 0; i < T0; ++i) { - if (tile_subview(i, j, k, l) != - v(ti * T0 + i, tj * T1 + j, tk * T2 + k, - tl * T3 + l)) { - ++counter_subview; - } - if (tile_subview(i, j, k, l) != - ((ti + tj * NT0 + tk * N0 * N1 + tl * N0 * N1 * N2) * - FT + - (i + j * T0 + k * T0 * T1 + l * T0 * T1 * T2) + 1)) { - ++counter_inc; - } - } - } - } - } - } - } - } - } - ASSERT_EQ(counter_subview, long(0)); - ASSERT_EQ(counter_inc, long(0)); - } // end scope - - // Create RL View - { - using ViewType = Kokkos::View; - Kokkos::View dv("dv", N0, N1, - N2, N3); - - typename ViewType::HostMirror v = Kokkos::create_mirror_view(dv); - - // Initialize on host - for (int ti = 0; ti < NT0; ++ti) { - for (int tj = 0; tj < NT1; ++tj) { - for (int tk = 0; tk < NT2; ++tk) { - for (int tl = 0; tl < NT3; ++tl) { - for (int l = 0; l < T3; ++l) { - for (int k = 0; k < T2; ++k) { - for (int j = 0; j < T1; ++j) { - for (int i = 0; i < T0; ++i) { - v(ti * T0 + i, tj * T1 + j, tk * T2 + k, tl * T3 + l) = - (ti * NT1 * NT2 * N3 + tj * NT2 * N3 + tk * N3 + tl) * - FT + - (i + j * T0 + k * T0 * T1 + l * T0 * T1 * T2); - } - } - } - } - } - } - } - } - - // copy to device - Kokkos::deep_copy(dv, v); - - Kokkos::MDRangePolicy< - Kokkos::Rank<4, Kokkos::Iterate::Right, Kokkos::Iterate::Left>, - ExecSpace> - mdrangepolicy({0, 0, 0, 0}, {N0, N1, N2, N3}, {T0, T1, T2, T3}); - - // iterate by tile - Kokkos::parallel_for( - "ViewTile rank 4 RL", mdrangepolicy, - KOKKOS_LAMBDA(const int i, const int j, const int k, const int l) { - dv(i, j, k, l) += 1; - }); - - Kokkos::deep_copy(v, dv); - - long counter_subview = 0; - long counter_inc = 0; - - for (int ti = 0; ti < NT0; ++ti) { - for (int tj = 0; tj < NT1; ++tj) { - for (int tk = 0; tk < NT2; ++tk) { - for (int tl = 0; tl < NT3; ++tl) { - auto tile_subview = Kokkos::tile_subview(v, ti, tj, tk, tl); - for (int l = 0; l < T3; ++l) { - for (int k = 0; k < T2; ++k) { - for (int j = 0; j < T1; ++j) { - for (int i = 0; i < T0; ++i) { - if (tile_subview(i, j, k, l) != - v(ti * T0 + i, tj * T1 + j, tk * T2 + k, - tl * T3 + l)) { - ++counter_subview; - } - if (tile_subview(i, j, k, l) != - ((ti * NT1 * NT2 * N3 + tj * NT2 * N3 + tk * N3 + - tl) * - FT + - (i + j * T0 + k * T0 * T1 + l * T0 * T1 * T2) + 1)) { - ++counter_inc; - } - } - } - } - } - } - } - } - } - ASSERT_EQ(counter_subview, long(0)); - ASSERT_EQ(counter_inc, long(0)); - } // end scope - - // Create LR View - { - using ViewType = Kokkos::View; - Kokkos::View dv("dv", N0, N1, - N2, N3); - - typename ViewType::HostMirror v = Kokkos::create_mirror_view(dv); - - // Initialize on host - for (int tl = 0; tl < NT3; ++tl) { - for (int tk = 0; tk < NT2; ++tk) { - for (int tj = 0; tj < NT1; ++tj) { - for (int ti = 0; ti < NT0; ++ti) { - for (int i = 0; i < T0; ++i) { - for (int j = 0; j < T1; ++j) { - for (int k = 0; k < T2; ++k) { - for (int l = 0; l < T3; ++l) { - v(ti * T0 + i, tj * T1 + j, tk * T2 + k, tl * T3 + l) = - (ti + tj * NT0 + tk * NT0 * NT1 + - tl * NT0 * NT1 * NT2) * - FT + - (i * T1 * T2 * T3 + j * T2 * T3 + k * T3 + l); - } - } - } - } - } - } - } - } - - // copy to device - Kokkos::deep_copy(dv, v); - - Kokkos::MDRangePolicy< - Kokkos::Rank<4, Kokkos::Iterate::Left, Kokkos::Iterate::Right>, - ExecSpace> - mdrangepolicy({0, 0, 0, 0}, {N0, N1, N2, N3}, {T0, T1, T2, T3}); - - // iterate by tile - Kokkos::parallel_for( - "ViewTile rank 4 LR", mdrangepolicy, - KOKKOS_LAMBDA(const int i, const int j, const int k, const int l) { - dv(i, j, k, l) += 1; - }); - - Kokkos::deep_copy(v, dv); - - long counter_subview = 0; - long counter_inc = 0; - - for (int tl = 0; tl < NT3; ++tl) { - for (int tk = 0; tk < NT2; ++tk) { - for (int tj = 0; tj < NT1; ++tj) { - for (int ti = 0; ti < NT0; ++ti) { - auto tile_subview = Kokkos::tile_subview(v, ti, tj, tk, tl); - for (int i = 0; i < T0; ++i) { - for (int j = 0; j < T1; ++j) { - for (int k = 0; k < T2; ++k) { - for (int l = 0; l < T3; ++l) { - if (tile_subview(i, j, k, l) != - v(ti * T0 + i, tj * T1 + j, tk * T2 + k, - tl * T3 + l)) { - ++counter_subview; - } - if (tile_subview(i, j, k, l) != - ((ti + tj * NT0 + tk * NT0 * NT1 + - tl * NT0 * NT1 * NT2) * - FT + - (i * T1 * T2 * T3 + j * T2 * T3 + k * T3 + l) + 1)) { - ++counter_inc; - } - } - } - } - } - } - } - } - } - ASSERT_EQ(counter_subview, long(0)); - ASSERT_EQ(counter_inc, long(0)); - } // end scope - - // Create RR View - { - using ViewType = Kokkos::View; - Kokkos::View dv("dv", N0, N1, - N2, N3); - - typename ViewType::HostMirror v = Kokkos::create_mirror_view(dv); - - // Initialize on host - for (int ti = 0; ti < NT0; ++ti) { - for (int tj = 0; tj < NT1; ++tj) { - for (int tk = 0; tk < NT2; ++tk) { - for (int tl = 0; tl < NT3; ++tl) { - for (int i = 0; i < T0; ++i) { - for (int j = 0; j < T1; ++j) { - for (int k = 0; k < T2; ++k) { - for (int l = 0; l < T3; ++l) { - v(ti * T0 + i, tj * T1 + j, tk * T2 + k, tl * T3 + l) = - (ti * NT1 * NT2 * NT3 + tj * NT2 * NT3 + tk * NT3 + - tl) * - FT + - (i * T1 * T2 * T3 + j * T2 * T3 + k * T3 + l); - } - } - } - } - } - } - } - } - - // copy to device - Kokkos::deep_copy(dv, v); - - Kokkos::MDRangePolicy< - Kokkos::Rank<4, Kokkos::Iterate::Right, Kokkos::Iterate::Right>, - ExecSpace> - mdrangepolicy({0, 0, 0, 0}, {N0, N1, N2, N3}, {T0, T1, T2, T3}); - - // iterate by tile - Kokkos::parallel_for( - "ViewTile rank 4 RR", mdrangepolicy, - KOKKOS_LAMBDA(const int i, const int j, const int k, const int l) { - dv(i, j, k, l) += 1; - }); - - Kokkos::deep_copy(v, dv); - - long counter_subview = 0; - long counter_inc = 0; - - for (int ti = 0; ti < NT0; ++ti) { - for (int tj = 0; tj < NT1; ++tj) { - for (int tk = 0; tk < NT2; ++tk) { - for (int tl = 0; tl < NT3; ++tl) { - auto tile_subview = Kokkos::tile_subview(v, ti, tj, tk, tl); - for (int i = 0; i < T0; ++i) { - for (int j = 0; j < T1; ++j) { - for (int k = 0; k < T2; ++k) { - for (int l = 0; l < T3; ++l) { - if (tile_subview(i, j, k, l) != - v(ti * T0 + i, tj * T1 + j, tk * T2 + k, - tl * T3 + l)) { - ++counter_subview; - } - if (tile_subview(i, j, k, l) != - ((ti * NT1 * NT2 * NT3 + tj * NT2 * NT3 + tk * NT3 + - tl) * - FT + - (i * T1 * T2 * T3 + j * T2 * T3 + k * T3 + l) + 1)) { - ++counter_inc; - } - } - } - } - } - } - } - } - } - ASSERT_EQ(counter_subview, long(0)); - ASSERT_EQ(counter_inc, long(0)); - } // end scope -#endif - } // end test_view_layout_tiled_4d - - static void test_view_layout_tiled_subtile_2d(const int N0, const int N1) { - const int FT = T0 * T1; - - const int NT0 = int(std::ceil(N0 / T0)); - const int NT1 = int(std::ceil(N1 / T1)); - - // Counter to check for errors at the end - long counter[4] = {0}; - - // Create LL View - { - Kokkos::View v("v", N0, N1); - for (int tj = 0; tj < NT1; ++tj) { - for (int ti = 0; ti < NT0; ++ti) { - for (int j = 0; j < T1; ++j) { - for (int i = 0; i < T0; ++i) { - v(ti * T0 + i, tj * T1 + j) = (ti + tj * NT0) * FT + (i + j * T0); - } - } - } - } - - for (int tj = 0; tj < NT1; ++tj) { - for (int ti = 0; ti < NT0; ++ti) { - auto tile_subview = Kokkos::tile_subview(v, ti, tj); - for (int j = 0; j < T1; ++j) { - for (int i = 0; i < T0; ++i) { - if (tile_subview(i, j) != v(ti * T0 + i, tj * T1 + j)) { - ++counter[0]; - } -#ifdef KOKKOS_VERBOSE_LAYOUTTILED_OUTPUT - std::cout << "idx0,idx1 = " << ti * T0 + i << "," << tj * T1 + j - << std::endl; - std::cout << "ti,tj,i,j: " << ti << "," << tj << "," << i << "," - << j << " v = " << v(ti * T0 + i, tj * T1 + j) - << " flat idx = " - << (ti + tj * NT0) * FT + (i + j * T0) << std::endl; - std::cout << "subview_tile output = " << tile_subview(i, j) - << std::endl; -#endif - } - } - } - } - } // end scope - - // Create RL View - { - Kokkos::View v("v", N0, N1); - for (int ti = 0; ti < NT0; ++ti) { - for (int tj = 0; tj < NT1; ++tj) { - for (int j = 0; j < T1; ++j) { - for (int i = 0; i < T0; ++i) { - v(ti * T0 + i, tj * T1 + j) = (ti * NT1 + tj) * FT + (i + j * T0); - } - } - } - } - - for (int ti = 0; ti < NT0; ++ti) { - for (int tj = 0; tj < NT1; ++tj) { - auto tile_subview = Kokkos::tile_subview(v, ti, tj); - for (int j = 0; j < T1; ++j) { - for (int i = 0; i < T0; ++i) { - if (tile_subview(i, j) != v(ti * T0 + i, tj * T1 + j)) { - ++counter[1]; - } -#ifdef KOKKOS_VERBOSE_LAYOUTTILED_OUTPUT - std::cout << "idx0,idx1 = " << ti * T0 + i << "," << tj * T1 + j - << std::endl; - std::cout << "ti,tj,i,j: " << ti << "," << tj << "," << i << "," - << j << " v = " << v(ti * T0 + i, tj * T1 + j) - << " flat idx = " - << (ti * NT1 + tj) * FT + (i + j * T0) << std::endl; - std::cout << "subview_tile output = " << tile_subview(i, j) - << std::endl; -#endif - } - } - } - } - } // end scope - - // Create LR View - { - Kokkos::View v("v", N0, N1); - for (int tj = 0; tj < NT1; ++tj) { - for (int ti = 0; ti < NT0; ++ti) { - for (int i = 0; i < T0; ++i) { - for (int j = 0; j < T1; ++j) { - v(ti * T0 + i, tj * T1 + j) = (ti + tj * NT0) * FT + (i * T1 + j); - } - } - } - } - - for (int tj = 0; tj < NT1; ++tj) { - for (int ti = 0; ti < NT0; ++ti) { - auto tile_subview = Kokkos::tile_subview(v, ti, tj); - for (int i = 0; i < T0; ++i) { - for (int j = 0; j < T1; ++j) { - if (tile_subview(i, j) != v(ti * T0 + i, tj * T1 + j)) { - ++counter[2]; - } -#ifdef KOKKOS_VERBOSE_LAYOUTTILED_OUTPUT - std::cout << "idx0,idx1 = " << ti * T0 + i << "," << tj * T1 + j - << std::endl; - std::cout << "ti,tj,i,j: " << ti << "," << tj << "," << i << "," - << j << " v = " << v(ti * T0 + i, tj * T1 + j) - << " flat idx = " - << (ti + tj * NT0) * FT + (i * T1 + j) << std::endl; - std::cout << "subview_tile output = " << tile_subview(i, j) - << std::endl; -#endif - } - } - } - } - } // end scope - - // Create RR View - { - Kokkos::View v("v", N0, N1); - for (int ti = 0; ti < NT0; ++ti) { - for (int tj = 0; tj < NT1; ++tj) { - for (int i = 0; i < T0; ++i) { - for (int j = 0; j < T1; ++j) { - v(ti * T0 + i, tj * T1 + j) = (ti * NT1 + tj) * FT + (i * T1 + j); - } - } - } - } - - for (int ti = 0; ti < NT0; ++ti) { - for (int tj = 0; tj < NT1; ++tj) { - auto tile_subview = Kokkos::tile_subview(v, ti, tj); - for (int i = 0; i < T0; ++i) { - for (int j = 0; j < T1; ++j) { - if (tile_subview(i, j) != v(ti * T0 + i, tj * T1 + j)) { - ++counter[3]; - } -#ifdef KOKKOS_VERBOSE_LAYOUTTILED_OUTPUT - std::cout << "idx0,idx1 = " << ti * T0 + i << "," << tj * T1 + j - << std::endl; - std::cout << "ti,tj,i,j: " << ti << "," << tj << "," << i << "," - << j << " v = " << v(ti * T0 + i, tj * T1 + j) - << " flat idx = " - << (ti * NT1 + tj) * FT + (i * T1 + j) << std::endl; - std::cout << "subview_tile output = " << tile_subview(i, j) - << std::endl; - std::cout << "subview tile rank = " << Kokkos::rank(tile_subview) - << std::endl; -#endif - } - } - } - } - } // end scope - -#ifdef KOKKOS_VERBOSE_LAYOUTTILED_OUTPUT - std::cout << "subview_tile vs view errors:\n" - << " LL: " << counter[0] << " RL: " << counter[1] - << " LR: " << counter[2] << " RR: " << counter[3] << std::endl; -#endif - - ASSERT_EQ(counter[0], long(0)); - ASSERT_EQ(counter[1], long(0)); - ASSERT_EQ(counter[2], long(0)); - ASSERT_EQ(counter[3], long(0)); - } // end test_view_layout_tiled_subtile_2d - - static void test_view_layout_tiled_subtile_3d(const int N0, const int N1, - const int N2) { - const int FT = T0 * T1 * T2; - - const int NT0 = int(std::ceil(N0 / T0)); - const int NT1 = int(std::ceil(N1 / T1)); - const int NT2 = int(std::ceil(N2 / T2)); - - // Counter to check for errors at the end - long counter[4] = {0}; - // Create LL View - { - Kokkos::View v("v", N0, - N1, N2); - for (int tk = 0; tk < NT2; ++tk) { - for (int tj = 0; tj < NT1; ++tj) { - for (int ti = 0; ti < NT0; ++ti) { - for (int k = 0; k < T2; ++k) { - for (int j = 0; j < T1; ++j) { - for (int i = 0; i < T0; ++i) { - v(ti * T0 + i, tj * T1 + j, tk * T2 + k) = - (ti + tj * NT0 + tk * N0 * N1) * FT + - (i + j * T0 + k * T0 * T1); - } - } - } - } - } - } - - for (int tk = 0; tk < NT2; ++tk) { - for (int tj = 0; tj < NT1; ++tj) { - for (int ti = 0; ti < NT0; ++ti) { - auto tile_subview = Kokkos::tile_subview(v, ti, tj, tk); - for (int k = 0; k < T2; ++k) { - for (int j = 0; j < T1; ++j) { - for (int i = 0; i < T0; ++i) { - if (tile_subview(i, j, k) != - v(ti * T0 + i, tj * T1 + j, tk * T2 + k)) { - ++counter[0]; - } -#ifdef KOKKOS_VERBOSE_LAYOUTTILED_OUTPUT - std::cout << "idx0,idx1,idx2 = " << ti * T0 + i << "," - << tj * T1 + j << "," << tk * T2 + k << std::endl; - std::cout - << "ti,tj,tk,i,j,k: " << ti << "," << tj << "," << tk - << "," << i << "," << j << "," << k - << " v = " << v(ti * T0 + i, tj * T1 + j, tk * T2 + k) - << " flat idx = " - << (ti + tj * NT0 + tk * N0 * N1) * FT + - (i + j * T0 + k * T0 * T1) - << std::endl; - std::cout << "subview_tile output = " << tile_subview(i, j, k) - << std::endl; - std::cout - << "subview tile rank = " << Kokkos::rank(tile_subview) - << std::endl; -#endif - } - } - } - } - } - } - } // end scope - - // Create RL View - { - Kokkos::View v("v", N0, - N1, N2); - for (int ti = 0; ti < NT0; ++ti) { - for (int tj = 0; tj < NT1; ++tj) { - for (int tk = 0; tk < NT2; ++tk) { - for (int k = 0; k < T2; ++k) { - for (int j = 0; j < T1; ++j) { - for (int i = 0; i < T0; ++i) { - v(ti * T0 + i, tj * T1 + j, tk * T2 + k) = - (ti * NT1 * NT2 + tj * NT2 + tk) * FT + - (i + j * T0 + k * T0 * T1); - } - } - } - } - } - } - - for (int ti = 0; ti < NT0; ++ti) { - for (int tj = 0; tj < NT1; ++tj) { - for (int tk = 0; tk < NT2; ++tk) { - auto tile_subview = Kokkos::tile_subview(v, ti, tj, tk); - for (int k = 0; k < T2; ++k) { - for (int j = 0; j < T1; ++j) { - for (int i = 0; i < T0; ++i) { - if (tile_subview(i, j, k) != - v(ti * T0 + i, tj * T1 + j, tk * T2 + k)) { - ++counter[1]; - } -#ifdef KOKKOS_VERBOSE_LAYOUTTILED_OUTPUT - std::cout << "idx0,idx1,idx2 = " << ti * T0 + i << "," - << tj * T1 + j << "," << tk * T2 + k << std::endl; - std::cout - << "ti,tj,tk,i,j,k: " << ti << "," << tj << "," << tk - << "," << i << "," << j << "," << k - << " v = " << v(ti * T0 + i, tj * T1 + j, tk * T2 + k) - << " flat idx = " - << (ti * NT1 * NT2 + tj * NT2 + tk) * FT + - (i + j * T0 + k * T0 * T1) - << std::endl; - std::cout << "subview_tile output = " << tile_subview(i, j, k) - << std::endl; -#endif - } - } - } - } - } - } - } // end scope - - // Create LR View - { - Kokkos::View v("v", N0, - N1, N2); - for (int tk = 0; tk < NT2; ++tk) { - for (int tj = 0; tj < NT1; ++tj) { - for (int ti = 0; ti < NT0; ++ti) { - for (int i = 0; i < T0; ++i) { - for (int j = 0; j < T1; ++j) { - for (int k = 0; k < T2; ++k) { - v(ti * T0 + i, tj * T1 + j, tk * T2 + k) = - (ti + tj * NT0 + tk * NT0 * NT1) * FT + - (i * T1 * T2 + j * T2 + k); - } - } - } - } - } - } - - for (int tk = 0; tk < NT2; ++tk) { - for (int tj = 0; tj < NT1; ++tj) { - for (int ti = 0; ti < NT0; ++ti) { - auto tile_subview = Kokkos::tile_subview(v, ti, tj, tk); - for (int i = 0; i < T0; ++i) { - for (int j = 0; j < T1; ++j) { - for (int k = 0; k < T2; ++k) { - if (tile_subview(i, j, k) != - v(ti * T0 + i, tj * T1 + j, tk * T2 + k)) { - ++counter[2]; - } -#ifdef KOKKOS_VERBOSE_LAYOUTTILED_OUTPUT - std::cout << "idx0,idx1,idx2 = " << ti * T0 + i << "," - << tj * T1 + j << "," << tk * T2 + k << std::endl; - std::cout - << "ti,tj,tk,i,j,k: " << ti << "," << tj << "," << tk - << "," << i << "," << j << "," << k - << " v = " << v(ti * T0 + i, tj * T1 + j, tk * T2 + k) - << " flat idx = " - << (ti + tj * NT0 + tk * NT0 * NT1) * FT + - (i * T1 * T2 + j * T2 + k) - << std::endl; - std::cout << "subview_tile output = " << tile_subview(i, j, k) - << std::endl; - std::cout - << "subview tile rank = " << Kokkos::rank(tile_subview) - << std::endl; -#endif - } - } - } - } - } - } - } // end scope - - // Create RR View - { - Kokkos::View v("v", N0, - N1, N2); - for (int ti = 0; ti < NT0; ++ti) { - for (int tj = 0; tj < NT1; ++tj) { - for (int tk = 0; tk < NT2; ++tk) { - for (int i = 0; i < T0; ++i) { - for (int j = 0; j < T1; ++j) { - for (int k = 0; k < T2; ++k) { - v(ti * T0 + i, tj * T1 + j, tk * T2 + k) = - (ti * NT1 * NT2 + tj * NT2 + tk) * FT + - (i * T1 * T2 + j * T2 + k); - } - } - } - } - } - } - - for (int ti = 0; ti < NT0; ++ti) { - for (int tj = 0; tj < NT1; ++tj) { - for (int tk = 0; tk < NT2; ++tk) { - auto tile_subview = Kokkos::tile_subview(v, ti, tj, tk); - for (int i = 0; i < T0; ++i) { - for (int j = 0; j < T1; ++j) { - for (int k = 0; k < T2; ++k) { - if (tile_subview(i, j, k) != - v(ti * T0 + i, tj * T1 + j, tk * T2 + k)) { - ++counter[3]; - } -#ifdef KOKKOS_VERBOSE_LAYOUTTILED_OUTPUT - std::cout << "idx0,idx1,idx2 = " << ti * T0 + i << "," - << tj * T1 + j << "," << tk * T2 + k << std::endl; - std::cout - << "ti,tj,tk,i,j,k: " << ti << "," << tj << "," << tk - << "," << i << "," << j << "," << k - << " v = " << v(ti * T0 + i, tj * T1 + j, tk * T2 + k) - << " flat idx = " - << (ti * NT1 * NT2 + tj * NT2 + tk) * FT + - (i * T1 * T2 + j * T2 + k) - << std::endl; - std::cout << "subview_tile output = " << tile_subview(i, j, k) - << std::endl; - std::cout - << "subview tile rank = " << Kokkos::rank(tile_subview) - << std::endl; -#endif - } - } - } - } - } - } - } // end scope - -#ifdef KOKKOS_VERBOSE_LAYOUTTILED_OUTPUT - std::cout << "subview_tile vs view errors:\n" - << " LL: " << counter[0] << " RL: " << counter[1] - << " LR: " << counter[2] << " RR: " << counter[3] << std::endl; -#endif - - ASSERT_EQ(counter[0], long(0)); - ASSERT_EQ(counter[1], long(0)); - ASSERT_EQ(counter[2], long(0)); - ASSERT_EQ(counter[3], long(0)); - - } // end test_view_layout_tiled_subtile_3d - - static void test_view_layout_tiled_subtile_4d(const int N0, const int N1, - const int N2, const int N3) { - const int FT = T0 * T1 * T2 * T3; - - const int NT0 = int(std::ceil(N0 / T0)); - const int NT1 = int(std::ceil(N1 / T1)); - const int NT2 = int(std::ceil(N2 / T2)); - const int NT3 = int(std::ceil(N3 / T3)); - - // Counter to check for errors at the end - long counter[4] = {0}; - // Create LL View - { - Kokkos::View v( - "v", N0, N1, N2, N3); - for (int tl = 0; tl < NT3; ++tl) { - for (int tk = 0; tk < NT2; ++tk) { - for (int tj = 0; tj < NT1; ++tj) { - for (int ti = 0; ti < NT0; ++ti) { - for (int l = 0; l < T3; ++l) { - for (int k = 0; k < T2; ++k) { - for (int j = 0; j < T1; ++j) { - for (int i = 0; i < T0; ++i) { - v(ti * T0 + i, tj * T1 + j, tk * T2 + k, tl * T3 + l) = - (ti + tj * NT0 + tk * N0 * N1 + tl * N0 * N1 * N2) * - FT + - (i + j * T0 + k * T0 * T1 + l * T0 * T1 * T2); - } - } - } - } - } - } - } - } - - for (int tl = 0; tl < NT3; ++tl) { - for (int tk = 0; tk < NT2; ++tk) { - for (int tj = 0; tj < NT1; ++tj) { - for (int ti = 0; ti < NT0; ++ti) { - auto tile_subview = Kokkos::tile_subview(v, ti, tj, tk, tl); - for (int l = 0; l < T3; ++l) { - for (int k = 0; k < T2; ++k) { - for (int j = 0; j < T1; ++j) { - for (int i = 0; i < T0; ++i) { - if (tile_subview(i, j, k, l) != - v(ti * T0 + i, tj * T1 + j, tk * T2 + k, - tl * T3 + l)) { - ++counter[0]; - } -#ifdef KOKKOS_VERBOSE_LAYOUTTILED_OUTPUT - std::cout << "idx0,idx1,idx2,idx3 = " << ti * T0 + i - << "," << tj * T1 + j << "," << tk * T2 + k - << "," << tl * T3 + l << std::endl; - std::cout - << "ti,tj,tk,tl: " << ti << "," << tj << "," << tk - << "," << tl << "," - << " i,j,k,l: " << i << "," << j << "," << k << "," - << l << " v = " - << v(ti * T0 + i, tj * T1 + j, tk * T2 + k, - tl * T3 + l) - << " flat idx = " - << (ti + tj * NT0 + tk * N0 * N1 + - tl * N0 * N1 * N2) * - FT + - (i + j * T0 + k * T0 * T1 + l * T0 * T1 * T2) - << std::endl; - std::cout << "subview_tile output = " - << tile_subview(i, j, k, l) << std::endl; - std::cout << "subview tile rank = " - << Kokkos::rank(tile_subview) << std::endl; -#endif - } - } - } - } - } - } - } - } - } // end scope - - // Create RL View - { - Kokkos::View v( - "v", N0, N1, N2, N3); - for (int ti = 0; ti < NT0; ++ti) { - for (int tj = 0; tj < NT1; ++tj) { - for (int tk = 0; tk < NT2; ++tk) { - for (int tl = 0; tl < NT3; ++tl) { - for (int l = 0; l < T3; ++l) { - for (int k = 0; k < T2; ++k) { - for (int j = 0; j < T1; ++j) { - for (int i = 0; i < T0; ++i) { - v(ti * T0 + i, tj * T1 + j, tk * T2 + k, tl * T3 + l) = - (ti * NT1 * NT2 * N3 + tj * NT2 * N3 + tk * N3 + tl) * - FT + - (i + j * T0 + k * T0 * T1 + l * T0 * T1 * T2); - } - } - } - } - } - } - } - } - - for (int ti = 0; ti < NT0; ++ti) { - for (int tj = 0; tj < NT1; ++tj) { - for (int tk = 0; tk < NT2; ++tk) { - for (int tl = 0; tl < NT3; ++tl) { - auto tile_subview = Kokkos::tile_subview(v, ti, tj, tk, tl); - for (int l = 0; l < T3; ++l) { - for (int k = 0; k < T2; ++k) { - for (int j = 0; j < T1; ++j) { - for (int i = 0; i < T0; ++i) { - if (tile_subview(i, j, k, l) != - v(ti * T0 + i, tj * T1 + j, tk * T2 + k, - tl * T3 + l)) { - ++counter[1]; - } -#ifdef KOKKOS_VERBOSE_LAYOUTTILED_OUTPUT - std::cout << "idx0,idx1,idx2,idx3 = " << ti * T0 + i - << "," << tj * T1 + j << "," << tk * T2 + k - << "," << tl * T3 + l << std::endl; - std::cout - << "ti,tj,tk,tl: " << ti << "," << tj << "," << tk - << "," << tl << "," - << " i,j,k,l: " << i << "," << j << "," << k << "," - << l << " v = " - << v(ti * T0 + i, tj * T1 + j, tk * T2 + k, - tl * T3 + l) - << " flat idx = " - << (ti * NT1 * NT2 * N3 + tj * NT2 * N3 + tk * N3 + - tl) * FT + - (i + j * T0 + k * T0 * T1 + l * T0 * T1 * T2) - << std::endl; - std::cout << "subview_tile output = " - << tile_subview(i, j, k, l) << std::endl; - std::cout << "subview tile rank = " - << Kokkos::rank(tile_subview) << std::endl; -#endif - } - } - } - } - } - } - } - } - } // end scope - - // Create LR View - { - Kokkos::View v( - "v", N0, N1, N2, N3); - for (int tl = 0; tl < NT3; ++tl) { - for (int tk = 0; tk < NT2; ++tk) { - for (int tj = 0; tj < NT1; ++tj) { - for (int ti = 0; ti < NT0; ++ti) { - for (int i = 0; i < T0; ++i) { - for (int j = 0; j < T1; ++j) { - for (int k = 0; k < T2; ++k) { - for (int l = 0; l < T3; ++l) { - v(ti * T0 + i, tj * T1 + j, tk * T2 + k, tl * T3 + l) = - (ti + tj * NT0 + tk * NT0 * NT1 + - tl * NT0 * NT1 * NT2) * - FT + - (i * T1 * T2 * T3 + j * T2 * T3 + k * T3 + l); - } - } - } - } - } - } - } - } - - for (int tl = 0; tl < NT3; ++tl) { - for (int tk = 0; tk < NT2; ++tk) { - for (int tj = 0; tj < NT1; ++tj) { - for (int ti = 0; ti < NT0; ++ti) { - auto tile_subview = Kokkos::tile_subview(v, ti, tj, tk, tl); - for (int i = 0; i < T0; ++i) { - for (int j = 0; j < T1; ++j) { - for (int k = 0; k < T2; ++k) { - for (int l = 0; l < T3; ++l) { - if (tile_subview(i, j, k, l) != - v(ti * T0 + i, tj * T1 + j, tk * T2 + k, - tl * T3 + l)) { - ++counter[2]; - } -#ifdef KOKKOS_VERBOSE_LAYOUTTILED_OUTPUT - std::cout << "idx0,idx1,idx2,idx3 = " << ti * T0 + i - << "," << tj * T1 + j << "," << tk * T2 + k - << "," << tl * T3 + l << std::endl; - std::cout - << "ti,tj,tk,tl: " << ti << "," << tj << "," << tk - << "," << tl << "," - << " i,j,k,l: " << i << "," << j << "," << k << "," - << l << " v = " - << v(ti * T0 + i, tj * T1 + j, tk * T2 + k, - tl * T3 + l) - << " flat idx = " - << (ti + tj * NT0 + tk * NT0 * NT1 + - tl * NT0 * NT1 * NT2) * - FT + - (i * T1 * T2 * T3 + j * T2 * T3 + k * T3 + l) - << std::endl; - std::cout << "subview_tile output = " - << tile_subview(i, j, k, l) << std::endl; - std::cout << "subview tile rank = " - << Kokkos::rank(tile_subview) << std::endl; -#endif - } - } - } - } - } - } - } - } - } // end scope - - // Create RR View - { - Kokkos::View v( - "v", N0, N1, N2, N3); - for (int ti = 0; ti < NT0; ++ti) { - for (int tj = 0; tj < NT1; ++tj) { - for (int tk = 0; tk < NT2; ++tk) { - for (int tl = 0; tl < NT3; ++tl) { - for (int i = 0; i < T0; ++i) { - for (int j = 0; j < T1; ++j) { - for (int k = 0; k < T2; ++k) { - for (int l = 0; l < T3; ++l) { - v(ti * T0 + i, tj * T1 + j, tk * T2 + k, tl * T3 + l) = - (ti * NT1 * NT2 * NT3 + tj * NT2 * NT3 + tk * NT3 + - tl) * - FT + - (i * T1 * T2 * T3 + j * T2 * T3 + k * T3 + l); - } - } - } - } - } - } - } - } - - for (int ti = 0; ti < NT0; ++ti) { - for (int tj = 0; tj < NT1; ++tj) { - for (int tk = 0; tk < NT2; ++tk) { - for (int tl = 0; tl < NT3; ++tl) { - auto tile_subview = Kokkos::tile_subview(v, ti, tj, tk, tl); - for (int i = 0; i < T0; ++i) { - for (int j = 0; j < T1; ++j) { - for (int k = 0; k < T2; ++k) { - for (int l = 0; l < T3; ++l) { - if (tile_subview(i, j, k, l) != - v(ti * T0 + i, tj * T1 + j, tk * T2 + k, - tl * T3 + l)) { - ++counter[3]; - } -#ifdef KOKKOS_VERBOSE_LAYOUTTILED_OUTPUT - std::cout << "idx0,idx1,idx2,idx3 = " << ti * T0 + i - << "," << tj * T1 + j << "," << tk * T2 + k - << "," << tl * T3 + l << std::endl; - std::cout - << "ti,tj,tk,tl: " << ti << "," << tj << "," << tk - << "," << tl << "," - << " i,j,k,l: " << i << "," << j << "," << k << "," - << l << " v = " - << v(ti * T0 + i, tj * T1 + j, tk * T2 + k, - tl * T3 + l) - << " flat idx = " - << (ti * NT1 * NT2 * NT3 + tj * NT2 * NT3 + tk * NT3 + - tl) * FT + - (i * T1 * T2 * T3 + j * T2 * T3 + k * T3 + l) - << std::endl; - std::cout << "subview_tile output = " - << tile_subview(i, j, k, l) << std::endl; - std::cout << "subview tile rank = " - << Kokkos::rank(tile_subview) << std::endl; -#endif - } - } - } - } - } - } - } - } - } // end scope - -#ifdef KOKKOS_VERBOSE_LAYOUTTILED_OUTPUT - std::cout << "subview_tile vs view errors:\n" - << " LL: " << counter[0] << " RL: " << counter[1] - << " LR: " << counter[2] << " RR: " << counter[3] << std::endl; -#endif - - ASSERT_EQ(counter[0], long(0)); - ASSERT_EQ(counter[1], long(0)); - ASSERT_EQ(counter[2], long(0)); - ASSERT_EQ(counter[3], long(0)); - - } // end test_view_layout_tiled_subtile_4d - -}; // end TestViewLayoutTiled struct - -} // namespace - -TEST(TEST_CATEGORY, view_layouttiled) { - // These two examples are iterating by tile, then within a tile - not by - // extents If N# is not a power of two, but want to iterate by tile then - // within a tile, need to check that mapped index is within extent - TestViewLayoutTiled::test_view_layout_tiled_2d(4, 12); - TestViewLayoutTiled::test_view_layout_tiled_3d(4, 12, 16); - TestViewLayoutTiled::test_view_layout_tiled_4d(4, 12, 16, 12); -} -TEST(TEST_CATEGORY, view_layouttiled_subtile) { - // These two examples are iterating by tile, then within a tile - not by - // extents If N# is not a power of two, but want to iterate by tile then - // within a tile, need to check that mapped index is within extent - TestViewLayoutTiled::test_view_layout_tiled_subtile_2d(4, 12); - TestViewLayoutTiled::test_view_layout_tiled_subtile_3d(4, 12, - 16); - TestViewLayoutTiled::test_view_layout_tiled_subtile_4d( - 4, 12, 16, 12); -} -} // namespace Test - -#undef KOKKOS_IMPL_PUBLIC_INCLUDE diff --git a/lib/kokkos/core/unit_test/TestViewOfViews.hpp b/lib/kokkos/core/unit_test/TestViewOfViews.hpp new file mode 100644 index 0000000000..a87c829bb7 --- /dev/null +++ b/lib/kokkos/core/unit_test/TestViewOfViews.hpp @@ -0,0 +1,75 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 4.0 +// Copyright (2022) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Part of Kokkos, under the Apache License v2.0 with LLVM Exceptions. +// See https://kokkos.org/LICENSE for license information. +// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception +// +//@HEADER + +#include + +#include + +namespace { + +// User-defined type with a View data member +template +class S { + V v_; + + public: + template + S(std::string label, Extents... extents) : v_(std::move(label), extents...) {} + S() = default; +}; + +template +void test_view_of_views() { + using VoV = Kokkos::View; + { // assigning a default-constructed view to destruct the inner objects + VoV vov("vov", 2, 3); + V a("a"); + V b("b"); + vov(0, 0) = a; + vov(1, 0) = a; + vov(0, 1) = b; +#ifndef KOKKOS_ENABLE_IMPL_VIEW_OF_VIEWS_DESTRUCTOR_PRECONDITION_VIOLATION_WORKAROUND + vov(0, 0) = V(); + vov(1, 0) = V(); + vov(0, 1) = V(); +#endif + } + { // using placement new to construct the inner objects and explicitly + // calling the destructor + VoV vov(Kokkos::view_alloc("vov", Kokkos::WithoutInitializing), 2, 3); + V a("a"); + V b("b"); + new (&vov(0, 0)) V(a); + new (&vov(1, 0)) V(a); + new (&vov(0, 1)) V(b); +#ifndef KOKKOS_ENABLE_IMPL_VIEW_OF_VIEWS_DESTRUCTOR_PRECONDITION_VIOLATION_WORKAROUND + vov(0, 0).~V(); + vov(1, 0).~V(); + vov(0, 1).~V(); +#else + // leaks memory +#endif + } +} + +TEST(TEST_CATEGORY, view_of_views) { + test_view_of_views>(); + test_view_of_views>(); + // User-defined type with View data member + test_view_of_views>>(); +} + +} // namespace diff --git a/lib/kokkos/core/unit_test/TestViewSubview.hpp b/lib/kokkos/core/unit_test/TestViewSubview.hpp index 386887d923..c60aa2fe26 100644 --- a/lib/kokkos/core/unit_test/TestViewSubview.hpp +++ b/lib/kokkos/core/unit_test/TestViewSubview.hpp @@ -2294,9 +2294,8 @@ template struct TestExtentsStaticTests { using test1 = typename static_expect_same< /* expected */ - Kokkos::Experimental::Extents, + Kokkos::Experimental::Extents, /* actual */ typename Kokkos::Impl::ParseViewExtents::type>::type; diff --git a/lib/kokkos/core/unit_test/UnitTest_ScopeGuard.cpp b/lib/kokkos/core/unit_test/UnitTest_ScopeGuard.cpp new file mode 100644 index 0000000000..b2176f3ef0 --- /dev/null +++ b/lib/kokkos/core/unit_test/UnitTest_ScopeGuard.cpp @@ -0,0 +1,155 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 4.0 +// Copyright (2022) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Part of Kokkos, under the Apache License v2.0 with LLVM Exceptions. +// See https://kokkos.org/LICENSE for license information. +// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception +// +//@HEADER + +#include +#include +#include + +namespace { + +/** + * Fixture that checks Kokkos is neither initialized nor finalized before and + * after the test. + */ +class AssertEnvironmentTest : public ::testing::Test { + protected: + void SetUp() override { + ASSERT_FALSE(Kokkos::is_initialized()); + ASSERT_FALSE(Kokkos::is_finalized()); + } + + void TearDown() override { + ASSERT_FALSE(Kokkos::is_initialized()); + ASSERT_FALSE(Kokkos::is_finalized()); + } +}; + +using scope_guard_DeathTest = AssertEnvironmentTest; + +/** + * Test to create a scope guard normally. + */ +TEST_F(scope_guard_DeathTest, create) { + ::testing::FLAGS_gtest_death_test_style = "threadsafe"; + // run it in a different process so side effects are not kept + EXPECT_EXIT( + { + { + Kokkos::ScopeGuard guard{}; + + if (!Kokkos::is_initialized()) std::exit(EXIT_FAILURE); + if (Kokkos::is_finalized()) std::exit(EXIT_FAILURE); + } + + if (Kokkos::is_initialized()) std::exit(EXIT_FAILURE); + if (!Kokkos::is_finalized()) std::exit(EXIT_FAILURE); + + std::exit(EXIT_SUCCESS); + }, + testing::ExitedWithCode(EXIT_SUCCESS), ""); +} + +/** + * Test to create a scope guard with an argument. + */ +TEST_F(scope_guard_DeathTest, create_argument) { + ::testing::FLAGS_gtest_death_test_style = "threadsafe"; + // run it in a different process so side effects are not kept + EXPECT_EXIT( + { + { + Kokkos::InitializationSettings settings{}; + Kokkos::ScopeGuard guard{settings}; + } + + std::exit(EXIT_SUCCESS); + }, + testing::ExitedWithCode(EXIT_SUCCESS), ""); +} + +/** + * Test to create another scope guard when one has been created. + */ +TEST_F(scope_guard_DeathTest, create_while_initialize) { + ::testing::FLAGS_gtest_death_test_style = "threadsafe"; + EXPECT_DEATH( + { + Kokkos::ScopeGuard guard1{}; + + // create a second scope guard while there is one already existing + Kokkos::ScopeGuard guard2{}; + }, + "Creating a ScopeGuard while Kokkos is initialized"); +} + +/** + * Test to create a scope guard when initialization has been done manually. + */ +TEST_F(scope_guard_DeathTest, create_after_initialize) { + ::testing::FLAGS_gtest_death_test_style = "threadsafe"; + EXPECT_DEATH( + { + Kokkos::initialize(); + + // create a scope guard after manual initialization + Kokkos::ScopeGuard guard{}; + }, + "Creating a ScopeGuard while Kokkos is initialized"); +} + +/** + * Test to create another scope guard when one has been destroyed. + */ +TEST_F(scope_guard_DeathTest, create_after_finalize) { + ::testing::FLAGS_gtest_death_test_style = "threadsafe"; + EXPECT_DEATH( + { + { Kokkos::ScopeGuard guard1{}; } + + // create a second scope guard while the first one has been destroyed + // already + Kokkos::ScopeGuard guard2{}; + }, + "Creating a ScopeGuard after Kokkos was finalized"); +} + +/** + * Test to destroy a scope guard when finalization has been done manually. + */ +TEST_F(scope_guard_DeathTest, destroy_after_finalize) { + ::testing::FLAGS_gtest_death_test_style = "threadsafe"; + EXPECT_DEATH( + { + // create a scope guard and finalize it manually + Kokkos::ScopeGuard guard{}; + Kokkos::finalize(); + }, + "Destroying a ScopeGuard after Kokkos was finalized"); +} + +/** + * Static tests + */ + +// Test scope guard is not copyable. +static_assert(!std::is_copy_assignable()); +static_assert(!std::is_copy_constructible()); + +// Test scope guard is not movable. +static_assert(!std::is_move_assignable()); +static_assert(!std::is_move_constructible()); + +} // namespace diff --git a/lib/kokkos/core/unit_test/category_files/TestHPX_Category.hpp b/lib/kokkos/core/unit_test/category_files/TestHPX_Category.hpp index d3a7cdbea5..c6a2aa9f20 100644 --- a/lib/kokkos/core/unit_test/category_files/TestHPX_Category.hpp +++ b/lib/kokkos/core/unit_test/category_files/TestHPX_Category.hpp @@ -23,5 +23,6 @@ #define TEST_CATEGORY_NUMBER 3 #define TEST_CATEGORY_DEATH hpx_DeathTest #define TEST_EXECSPACE Kokkos::Experimental::HPX +#define TEST_CATEGORY_FIXTURE(name) hpx_##name #endif diff --git a/lib/kokkos/core/unit_test/category_files/TestOpenACC_Category.hpp b/lib/kokkos/core/unit_test/category_files/TestOpenACC_Category.hpp index 0c4e4b7e11..6105eadf14 100644 --- a/lib/kokkos/core/unit_test/category_files/TestOpenACC_Category.hpp +++ b/lib/kokkos/core/unit_test/category_files/TestOpenACC_Category.hpp @@ -23,5 +23,6 @@ #define TEST_CATEGORY_NUMBER 8 #define TEST_CATEGORY_DEATH openacc_DeathTest #define TEST_EXECSPACE Kokkos::Experimental::OpenACC +#define TEST_CATEGORY_FIXTURE(name) openacc_##name #endif diff --git a/lib/kokkos/core/unit_test/category_files/TestOpenMPTarget_Category.hpp b/lib/kokkos/core/unit_test/category_files/TestOpenMPTarget_Category.hpp index 235b34ffab..921cff7890 100644 --- a/lib/kokkos/core/unit_test/category_files/TestOpenMPTarget_Category.hpp +++ b/lib/kokkos/core/unit_test/category_files/TestOpenMPTarget_Category.hpp @@ -23,5 +23,6 @@ #define TEST_CATEGORY_NUMBER 4 #define TEST_CATEGORY_DEATH openmptarget_DeathTest #define TEST_EXECSPACE Kokkos::Experimental::OpenMPTarget +#define TEST_CATEGORY_FIXTURE(name) openmptarget_##name #endif diff --git a/lib/kokkos/core/unit_test/category_files/TestSYCL_Category.hpp b/lib/kokkos/core/unit_test/category_files/TestSYCL_Category.hpp index 8e1b18c9ac..59e72c72c7 100644 --- a/lib/kokkos/core/unit_test/category_files/TestSYCL_Category.hpp +++ b/lib/kokkos/core/unit_test/category_files/TestSYCL_Category.hpp @@ -23,5 +23,6 @@ #define TEST_CATEGORY_NUMBER 7 #define TEST_CATEGORY_DEATH sycl_DeathTest #define TEST_EXECSPACE Kokkos::Experimental::SYCL +#define TEST_CATEGORY_FIXTURE(name) sycl_##name #endif diff --git a/lib/kokkos/core/unit_test/category_files/TestThreads_Category.hpp b/lib/kokkos/core/unit_test/category_files/TestThreads_Category.hpp index 13b0b653f2..ae8ac60833 100644 --- a/lib/kokkos/core/unit_test/category_files/TestThreads_Category.hpp +++ b/lib/kokkos/core/unit_test/category_files/TestThreads_Category.hpp @@ -23,5 +23,6 @@ #define TEST_CATEGORY_NUMBER 1 #define TEST_CATEGORY_DEATH threads_DeathTest #define TEST_EXECSPACE Kokkos::Threads +#define TEST_CATEGORY_FIXTURE(name) threads_##name #endif diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_Graph.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_Graph.cpp deleted file mode 100644 index 2720363969..0000000000 --- a/lib/kokkos/core/unit_test/cuda/TestCuda_Graph.cpp +++ /dev/null @@ -1,18 +0,0 @@ -//@HEADER -// ************************************************************************ -// -// Kokkos v. 4.0 -// Copyright (2022) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Part of Kokkos, under the Apache License v2.0 with LLVM Exceptions. -// See https://kokkos.org/LICENSE for license information. -// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception -// -//@HEADER - -#include -#include diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_InterOp_StreamsMultiGPU.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_InterOp_StreamsMultiGPU.cpp index d94735ceb2..40955e9c7c 100644 --- a/lib/kokkos/core/unit_test/cuda/TestCuda_InterOp_StreamsMultiGPU.cpp +++ b/lib/kokkos/core/unit_test/cuda/TestCuda_InterOp_StreamsMultiGPU.cpp @@ -15,7 +15,7 @@ //@HEADER #include -#include +#include namespace { @@ -57,79 +57,6 @@ std::array get_execution_spaces( return {exec0, exec1}; } -// Test Interoperability with Cuda Streams -void test_policies(TEST_EXECSPACE exec0, Kokkos::View v0, - TEST_EXECSPACE exec, Kokkos::View v) { - using MemorySpace = typename TEST_EXECSPACE::memory_space; - - Kokkos::deep_copy(exec, v, 5); - Kokkos::deep_copy(exec0, v0, 5); - - Kokkos::deep_copy(v, v0); - - int sum; - int sum0; - - Kokkos::parallel_for("Test::cuda::raw_cuda_stream::Range_0", - Kokkos::RangePolicy(exec0, 0, 100), - Test::FunctorRange(v0)); - Kokkos::parallel_for("Test::cuda::raw_cuda_stream::Range", - Kokkos::RangePolicy(exec, 0, 100), - Test::FunctorRange(v)); - Kokkos::parallel_reduce( - "Test::cuda::raw_cuda_stream::RangeReduce_0", - Kokkos::RangePolicy>(exec0, - 0, 100), - Test::FunctorRangeReduce(v0), sum0); - Kokkos::parallel_reduce( - "Test::cuda::raw_cuda_stream::RangeReduce", - Kokkos::RangePolicy>(exec, 0, - 100), - Test::FunctorRangeReduce(v), sum); - ASSERT_EQ(600, sum0); - ASSERT_EQ(600, sum); - - Kokkos::parallel_for("Test::cuda::raw_cuda_stream::MDRange_0", - Kokkos::MDRangePolicy>( - exec0, {0, 0}, {10, 10}), - Test::FunctorMDRange(v0)); - Kokkos::parallel_for("Test::cuda::raw_cuda_stream::MDRange", - Kokkos::MDRangePolicy>( - exec, {0, 0}, {10, 10}), - Test::FunctorMDRange(v)); - Kokkos::parallel_reduce("Test::cuda::raw_cuda_stream::MDRangeReduce_0", - Kokkos::MDRangePolicy, - Kokkos::LaunchBounds<128, 2>>( - exec0, {0, 0}, {10, 10}), - Test::FunctorMDRangeReduce(v0), sum0); - Kokkos::parallel_reduce("Test::cuda::raw_cuda_stream::MDRangeReduce", - Kokkos::MDRangePolicy, - Kokkos::LaunchBounds<128, 2>>( - exec, {0, 0}, {10, 10}), - Test::FunctorMDRangeReduce(v), sum); - ASSERT_EQ(700, sum0); - ASSERT_EQ(700, sum); - - Kokkos::parallel_for("Test::cuda::raw_cuda_stream::Team_0", - Kokkos::TeamPolicy(exec0, 10, 10), - Test::FunctorTeam(v0)); - Kokkos::parallel_for("Test::cuda::raw_cuda_stream::Team", - Kokkos::TeamPolicy(exec, 10, 10), - Test::FunctorTeam(v)); - Kokkos::parallel_reduce( - "Test::cuda::raw_cuda_stream::Team_0", - Kokkos::TeamPolicy>(exec0, - 10, 10), - Test::FunctorTeamReduce(v0), sum0); - Kokkos::parallel_reduce( - "Test::cuda::raw_cuda_stream::Team", - Kokkos::TeamPolicy>(exec, 10, - 10), - Test::FunctorTeamReduce(v), sum); - ASSERT_EQ(800, sum0); - ASSERT_EQ(800, sum); -} - TEST(cuda_multi_gpu, managed_views) { StreamsAndDevices streams_and_devices; { @@ -169,93 +96,6 @@ TEST(cuda_multi_gpu, unmanaged_views) { } } -struct ScratchFunctor { - int scratch_size; - int R; - - ScratchFunctor(int scratch_size_, int R_) - : scratch_size(scratch_size_), R(R_) {} - - KOKKOS_FUNCTION - void operator()(const Kokkos::TeamPolicy::member_type &team, - int &error_accum) const { - Kokkos::View scratch_mem( - team.team_scratch(1), scratch_size); - - // Initialize scratch memory - Kokkos::parallel_for(Kokkos::TeamVectorRange(team, 0, scratch_size), - [&](int i) { scratch_mem(i) = 0; }); - team.team_barrier(); - - // Increment each entry in scratch memory R times - for (int r = 0; r < R; ++r) { - Kokkos::parallel_for(Kokkos::TeamVectorRange(team, 0, scratch_size), - [&](int i) { scratch_mem(i) += 1; }); - } - team.team_barrier(); - - // Check that each scratch entry has been incremented exactly R times - int team_error_accum; - auto R_loc = R; // avoid implicit capture of this - Kokkos::parallel_reduce( - Kokkos::TeamVectorRange(team, 0, scratch_size), - [&](int i, int &tsum) { - if (scratch_mem(i) != R_loc) { - tsum += 1; - } - }, - team_error_accum); - Kokkos::single(Kokkos::PerTeam(team), - [&]() { error_accum += team_error_accum; }); - } -}; - -void test_scratch(TEST_EXECSPACE exec0, TEST_EXECSPACE exec1) { - constexpr int N = 10; - constexpr int R = 1000; - constexpr int scratch_size = 100; - using ScratchType = Kokkos::View; - - // Test allocating and using scratch space - ScratchFunctor f(scratch_size, R); - - auto policy0 = - Kokkos::TeamPolicy(exec0, N, 10) - .set_scratch_size( - 1, Kokkos::PerTeam(ScratchType::shmem_size(scratch_size))); - auto policy1 = - Kokkos::TeamPolicy(exec1, N, 10) - .set_scratch_size( - 1, Kokkos::PerTeam(ScratchType::shmem_size(scratch_size))); - - int error0, error1; - - Kokkos::parallel_reduce("test_scratch_device_0", policy0, f, error0); - Kokkos::parallel_reduce("test_scratch_device_1", policy1, f, error1); - ASSERT_EQ(error0, 0); - ASSERT_EQ(error1, 0); - - // Request larger scratch size to trigger a realloc and test - const auto new_scratch_size = scratch_size + 10; - ScratchFunctor f_more_scratch(new_scratch_size, R); - - auto policy0_more_scratch = - Kokkos::TeamPolicy(exec0, N, 10) - .set_scratch_size( - 1, Kokkos::PerTeam(ScratchType::shmem_size(new_scratch_size))); - auto policy1_more_scratch = - Kokkos::TeamPolicy(exec1, N, 10) - .set_scratch_size( - 1, Kokkos::PerTeam(ScratchType::shmem_size(new_scratch_size))); - - Kokkos::parallel_reduce("test_realloc_scratch_device_0", policy0_more_scratch, - f_more_scratch, error0); - Kokkos::parallel_reduce("test_realloc_scratch_device_1", policy1_more_scratch, - f_more_scratch, error1); - ASSERT_EQ(error0, 0); - ASSERT_EQ(error1, 0); -} - TEST(cuda_multi_gpu, scratch_space) { StreamsAndDevices streams_and_devices; { diff --git a/lib/kokkos/core/unit_test/headers_self_contained/CMakeLists.txt b/lib/kokkos/core/unit_test/headers_self_contained/CMakeLists.txt index f792b03ed8..4c364ceee7 100644 --- a/lib/kokkos/core/unit_test/headers_self_contained/CMakeLists.txt +++ b/lib/kokkos/core/unit_test/headers_self_contained/CMakeLists.txt @@ -10,7 +10,8 @@ file(GLOB KOKKOS_CONTAINERS_HEADERS RELATIVE ${BASE_DIR}/containers/src file(GLOB KOKKOS_ALGORITHMS_HEADERS RELATIVE ${BASE_DIR}/algorithms/src ${BASE_DIR}/algorithms/src/*.hpp) -if(NOT Kokkos_ENABLE_DEPRECATED_CODE_4) +# erroring out when deprecated code is disabled and raising warnings that are treated as errors in the CI otherwise +if(NOT Kokkos_ENABLE_DEPRECATED_CODE_4 OR Kokkos_ENABLE_DEPRECATION_WARNINGS) list(REMOVE_ITEM KOKKOS_CONTAINERS_HEADERS "Kokkos_Vector.hpp") endif() diff --git a/lib/kokkos/core/unit_test/hip/TestHIP_Memory_Requirements.cpp b/lib/kokkos/core/unit_test/hip/TestHIP_Memory_Requirements.cpp index a213453ea1..8c72e9f297 100644 --- a/lib/kokkos/core/unit_test/hip/TestHIP_Memory_Requirements.cpp +++ b/lib/kokkos/core/unit_test/hip/TestHIP_Memory_Requirements.cpp @@ -48,9 +48,6 @@ TEST(hip, memory_requirements) { // we want all user-facing memory in hip to be coarse grained. As of // today(07.01.22) the documentation is not reliable/correct, we test the // memory on the device and host - // FIXME_HIP - GTEST_SKIP() << "skipping the test because the CI on MI100 returns: error( " - "hipErrorInvalidValue)"; KOKKOS_TEST_MEMORY_COARSEGRAINEDNESS(Kokkos::HIPSpace, int, 10); KOKKOS_TEST_MEMORY_COARSEGRAINEDNESS(Kokkos::HIPHostPinnedSpace, int, 10); KOKKOS_TEST_MEMORY_COARSEGRAINEDNESS(Kokkos::HIPManagedSpace, int, 10); diff --git a/lib/kokkos/core/unit_test/incremental/Test01_execspace.hpp b/lib/kokkos/core/unit_test/incremental/Test01_execspace.hpp index d7b2a57b44..a7fa26c728 100644 --- a/lib/kokkos/core/unit_test/incremental/Test01_execspace.hpp +++ b/lib/kokkos/core/unit_test/incremental/Test01_execspace.hpp @@ -63,7 +63,9 @@ struct TestIncrExecSpace { ASSERT_GT(concurrency, 0); #ifdef KOKKOS_ENABLE_DEPRECATED_CODE_4 + KOKKOS_IMPL_DISABLE_DEPRECATED_WARNINGS_PUSH() int in_parallel = ExecSpace::in_parallel(); + KOKKOS_IMPL_DISABLE_DEPRECATED_WARNINGS_POP() ASSERT_FALSE(in_parallel); #endif diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_Graph.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_Graph.cpp deleted file mode 100644 index 22c8ab1bf8..0000000000 --- a/lib/kokkos/core/unit_test/openmp/TestOpenMP_Graph.cpp +++ /dev/null @@ -1,18 +0,0 @@ -//@HEADER -// ************************************************************************ -// -// Kokkos v. 4.0 -// Copyright (2022) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Part of Kokkos, under the Apache License v2.0 with LLVM Exceptions. -// See https://kokkos.org/LICENSE for license information. -// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception -// -//@HEADER - -#include -#include diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_Graph.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_Graph.cpp deleted file mode 100644 index bff64d83e2..0000000000 --- a/lib/kokkos/core/unit_test/serial/TestSerial_Graph.cpp +++ /dev/null @@ -1,18 +0,0 @@ -//@HEADER -// ************************************************************************ -// -// Kokkos v. 4.0 -// Copyright (2022) National Technology & Engineering -// Solutions of Sandia, LLC (NTESS). -// -// Under the terms of Contract DE-NA0003525 with NTESS, -// the U.S. Government retains certain rights in this software. -// -// Part of Kokkos, under the Apache License v2.0 with LLVM Exceptions. -// See https://kokkos.org/LICENSE for license information. -// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception -// -//@HEADER - -#include -#include diff --git a/lib/kokkos/core/unit_test/sycl/TestSYCL_InterOp_StreamsMultiGPU.cpp b/lib/kokkos/core/unit_test/sycl/TestSYCL_InterOp_StreamsMultiGPU.cpp new file mode 100644 index 0000000000..d3906e409f --- /dev/null +++ b/lib/kokkos/core/unit_test/sycl/TestSYCL_InterOp_StreamsMultiGPU.cpp @@ -0,0 +1,64 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 4.0 +// Copyright (2022) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Part of Kokkos, under the Apache License v2.0 with LLVM Exceptions. +// See https://kokkos.org/LICENSE for license information. +// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception +// +//@HEADER + +#include +#include + +namespace { + +std::array get_execution_spaces() { + std::vector gpu_devices = + sycl::device::get_devices(sycl::info::device_type::gpu); + + TEST_EXECSPACE exec0( + sycl::queue{gpu_devices.front(), sycl::property::queue::in_order()}); + TEST_EXECSPACE exec1( + sycl::queue{gpu_devices.back(), sycl::property::queue::in_order()}); + + return {exec0, exec1}; +} + +TEST(sycl_multi_gpu, managed_views) { + std::array execs = get_execution_spaces(); + + Kokkos::View view0(Kokkos::view_alloc("v0", execs[0]), + 100); + Kokkos::View view(Kokkos::view_alloc("v", execs[1]), + 100); + + test_policies(execs[0], view0, execs[1], view); +} + +TEST(sycl_multi_gpu, unmanaged_views) { + std::array execs = get_execution_spaces(); + + int *p0 = sycl::malloc_device(100, execs[0].sycl_queue()); + Kokkos::View view0(p0, 100); + + int *p1 = sycl::malloc_device(100, execs[1].sycl_queue()); + Kokkos::View view1(p1, 100); + + test_policies(execs[0], view0, execs[1], view1); + sycl::free(p0, execs[0].sycl_queue()); + sycl::free(p1, execs[1].sycl_queue()); +} + +TEST(sycl_multi_gpu, scratch_space) { + std::array execs = get_execution_spaces(); + + test_scratch(execs[0], execs[1]); +} +} // namespace diff --git a/lib/kokkos/core/unit_test/view/TestExtentsDatatypeConversion.cpp b/lib/kokkos/core/unit_test/view/TestExtentsDatatypeConversion.cpp index b95890614e..1b9b2a3681 100644 --- a/lib/kokkos/core/unit_test/view/TestExtentsDatatypeConversion.cpp +++ b/lib/kokkos/core/unit_test/view/TestExtentsDatatypeConversion.cpp @@ -23,15 +23,14 @@ namespace { // Helper to make static tests more succinct template -constexpr bool datatype_matches_extent = - std::is_same_v::type, - Extent>; +constexpr bool datatype_matches_extent = std::is_same_v< + typename Kokkos::Impl::ExtentsFromDataType::type, + Extent>; template constexpr bool extent_matches_datatype = - std::is_same_v::type>; + std::is_same_v::type>; // Conversion from DataType to extents // 0-rank view diff --git a/lib/kokkos/example/README b/lib/kokkos/example/README index 6686051244..2fe8727648 100644 --- a/lib/kokkos/example/README +++ b/lib/kokkos/example/README @@ -1,7 +1,7 @@ This directory contains example application proxies that use different parts of Kokkos. If you are looking for the FENL ("finite element -nonlinear" solve) example, it has moved into the LinAlg subpackage of -Tpetra. +nonlinear" solve) example, it has moved into the TrilinosCouplings +package in Trilinos. MANIFEST: diff --git a/lib/kokkos/example/build_cmake_installed/CMakeLists.txt b/lib/kokkos/example/build_cmake_installed/CMakeLists.txt index aaf745b418..c025f1d7d2 100644 --- a/lib/kokkos/example/build_cmake_installed/CMakeLists.txt +++ b/lib/kokkos/example/build_cmake_installed/CMakeLists.txt @@ -12,6 +12,7 @@ find_package(Kokkos REQUIRED) add_executable(example cmake_example.cpp foo.f) if(CMAKE_Fortran_COMPILER_ID STREQUAL LLVMFlang) set_target_properties(example PROPERTIES LINKER_LANGUAGE Fortran) + target_link_options(example PRIVATE -fno-fortran-main) endif() # This is the only thing required to set up compiler/linker flags diff --git a/lib/kokkos/example/tutorial/01_hello_world/hello_world.cpp b/lib/kokkos/example/tutorial/01_hello_world/hello_world.cpp index 22b8b6d63c..3104003fb4 100644 --- a/lib/kokkos/example/tutorial/01_hello_world/hello_world.cpp +++ b/lib/kokkos/example/tutorial/01_hello_world/hello_world.cpp @@ -16,7 +16,6 @@ #include #include -#include // // "Hello world" parallel_for example: @@ -25,12 +24,12 @@ // using a functor to define the loop body // 3. Shut down Kokkos // -// If Kokkos was built with C++11 enabled, try comparing this example -// to 01_hello_world_lambda. The latter uses C++11 lambdas (anonymous -// functions) to define the loop body of the parallel_for. That makes -// the code much more concise and readable. On the other hand, -// breaking out the loop body into an explicit functor makes it easier -// to test the loop independently of the parallel pattern. +// Try comparing this example to 01_hello_world_lambda, which uses +// C++11 lambdas (anonymous functions) to define the loop body of the +// parallel_for. That makes the code much more concise and readable. +// On the other hand, breaking out the loop body into an explicit +// functor makes it easier to test the loop independently of the +// parallel pattern. // // Functor that defines the parallel_for's loop body. @@ -72,11 +71,9 @@ int main(int argc, char* argv[]) { // start with "--kokkos-". Kokkos::initialize(argc, argv); - // Print the name of Kokkos' default execution space. We're using - // typeid here, so the name might get a bit mangled by the linker, - // but you should still be able to figure out what it is. + // Print the name of Kokkos' default execution space. printf("Hello World on Kokkos execution space %s\n", - typeid(Kokkos::DefaultExecutionSpace).name()); + Kokkos::DefaultExecutionSpace::name()); // Run the above functor on the default Kokkos execution space in // parallel, with a parallel for loop count of 15. diff --git a/lib/kokkos/example/tutorial/01_hello_world_lambda/hello_world_lambda.cpp b/lib/kokkos/example/tutorial/01_hello_world_lambda/hello_world_lambda.cpp index 909765e1fc..ad2c258c0f 100644 --- a/lib/kokkos/example/tutorial/01_hello_world_lambda/hello_world_lambda.cpp +++ b/lib/kokkos/example/tutorial/01_hello_world_lambda/hello_world_lambda.cpp @@ -16,7 +16,6 @@ #include #include -#include // // "Hello world" parallel_for example: @@ -25,10 +24,9 @@ // using a C++11 lambda to define the loop body // 3. Shut down Kokkos // -// This example only builds if C++11 is enabled. Compare this example -// to 01_hello_world, which uses functors (explicitly defined classes) -// to define the loop body of the parallel_for. Both functors and -// lambdas have their places. +// Compare this example to 01_hello_world, which uses functors +// (explicitly defined classes) to define the loop body of the +// parallel_for. Both functors and lambdas have their places. // int main(int argc, char* argv[]) { @@ -41,11 +39,9 @@ int main(int argc, char* argv[]) { // start with "--kokkos-". Kokkos::initialize(argc, argv); - // Print the name of Kokkos' default execution space. We're using - // typeid here, so the name might get a bit mangled by the linker, - // but you should still be able to figure out what it is. + // Print the name of Kokkos' default execution space. printf("Hello World on Kokkos execution space %s\n", - typeid(Kokkos::DefaultExecutionSpace).name()); + Kokkos::DefaultExecutionSpace::name()); // Run lambda on the default Kokkos execution space in parallel, // with a parallel for loop count of 15. The lambda's argument is diff --git a/lib/kokkos/example/tutorial/02_simple_reduce_lambda/simple_reduce_lambda.cpp b/lib/kokkos/example/tutorial/02_simple_reduce_lambda/simple_reduce_lambda.cpp index 5cae6da16c..1ca30e07e8 100644 --- a/lib/kokkos/example/tutorial/02_simple_reduce_lambda/simple_reduce_lambda.cpp +++ b/lib/kokkos/example/tutorial/02_simple_reduce_lambda/simple_reduce_lambda.cpp @@ -24,9 +24,8 @@ // using a C++11 lambda to define the loop body // 3. Shut down Kokkos // -// This example only builds if C++11 is enabled. Compare this example -// to 02_simple_reduce, which uses a functor to define the loop body -// of the parallel_reduce. +// Compare this example to 02_simple_reduce, which uses a functor to +// define the loop body of the parallel_reduce. // int main(int argc, char* argv[]) { diff --git a/lib/kokkos/generate_makefile.bash b/lib/kokkos/generate_makefile.bash index 70dd61f9af..25370daa3f 100755 --- a/lib/kokkos/generate_makefile.bash +++ b/lib/kokkos/generate_makefile.bash @@ -164,7 +164,6 @@ display_help_text() { echo " AMD_GFX942 = AMD GPU MI300 GFX942" echo " AMD_GFX1030 = AMD GPU V620/W6800 GFX1030" echo " AMD_GFX1100 = AMD GPU RX 7900 XT(X) GFX1100" - echo " AMD_GFX1103 = AMD APU Radeon 740M/760M/780M/880M/890M GFX1103" echo " [ARM]" echo " ARMV80 = ARMv8.0 Compatible CPU" echo " ARMV81 = ARMv8.1 Compatible CPU" diff --git a/lib/kokkos/master_history.txt b/lib/kokkos/master_history.txt index 31be925325..a0e83bef23 100644 --- a/lib/kokkos/master_history.txt +++ b/lib/kokkos/master_history.txt @@ -37,3 +37,4 @@ tag: 4.2.00 date: 11:09:2023 master: 1a3ea28f release: abe01c88 tag: 4.2.01 date: 01:30:2024 master: 71a9bcae release: 221e5f7a tag: 4.3.00 date: 04:03:2024 master: e0dc0128 release: f08217a4 tag: 4.3.01 date: 05:07:2024 master: 486cc745 release: 262d2d6e +tag: 4.4.00 date: 08:08:2024 master: 6ecdf605 release: 6068673c diff --git a/lib/kokkos/simd/src/Kokkos_SIMD.hpp b/lib/kokkos/simd/src/Kokkos_SIMD.hpp index 57d4afd88b..5e34e51989 100644 --- a/lib/kokkos/simd/src/Kokkos_SIMD.hpp +++ b/lib/kokkos/simd/src/Kokkos_SIMD.hpp @@ -183,15 +183,18 @@ template class data_types {}; #if defined(KOKKOS_ARCH_AVX512XEON) -using host_abi_set = abi_set>; +using host_abi_set = abi_set, + simd_abi::avx512_fixed_size<16>>; using data_type_set = data_types; #elif defined(KOKKOS_ARCH_AVX2) -using host_abi_set = abi_set>; +using host_abi_set = abi_set, + simd_abi::avx2_fixed_size<8>>; using data_type_set = data_types; #elif defined(KOKKOS_ARCH_ARM_NEON) -using host_abi_set = abi_set>; +using host_abi_set = abi_set, + simd_abi::neon_fixed_size<4>>; using data_type_set = data_types; #else diff --git a/lib/kokkos/simd/src/Kokkos_SIMD_AVX2.hpp b/lib/kokkos/simd/src/Kokkos_SIMD_AVX2.hpp index 6d0956f383..27c8af79ab 100644 --- a/lib/kokkos/simd/src/Kokkos_SIMD_AVX2.hpp +++ b/lib/kokkos/simd/src/Kokkos_SIMD_AVX2.hpp @@ -228,6 +228,106 @@ class simd_mask> { } }; +template <> +class simd_mask> { + __m256 m_value; + + public: + class reference { + __m256& m_mask; + int m_lane; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION __m256 bit_mask() const { + // FIXME_HIP ROCm 5.6, 5.7, and 6.0 can't compile with the intrinsic used + // here. +#ifdef KOKKOS_IMPL_WORKAROUND_ROCM_AVX2_ISSUE + return _mm256_cvtepi32_ps(_mm256_setr_epi32( +#else + return _mm256_castsi256_ps(_mm256_setr_epi32( +#endif + -std::int32_t(m_lane == 0), -std::int32_t(m_lane == 1), + -std::int32_t(m_lane == 2), -std::int32_t(m_lane == 3), + -std::int32_t(m_lane == 4), -std::int32_t(m_lane == 5), + -std::int32_t(m_lane == 6), -std::int32_t(m_lane == 7))); + } + + public: + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION reference(__m256& mask_arg, + int lane_arg) + : m_mask(mask_arg), m_lane(lane_arg) {} + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION reference + operator=(bool value) const { + if (value) { + m_mask = _mm256_or_ps(bit_mask(), m_mask); + } else { + m_mask = _mm256_andnot_ps(bit_mask(), m_mask); + } + return *this; + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION operator bool() const { + return (_mm256_movemask_ps(m_mask) & (1 << m_lane)) != 0; + } + }; + using value_type = bool; + using abi_type = simd_abi::avx2_fixed_size<8>; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd_mask() = default; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION explicit simd_mask(value_type value) + : m_value(_mm256_castsi256_ps(_mm256_set1_epi32(-std::int32_t(value)))) {} + template >, + bool> = false> + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit simd_mask( + G&& gen) noexcept + : m_value(_mm256_castsi256_ps(_mm256_setr_epi32( + -std::int32_t(gen(std::integral_constant())), + -std::int32_t(gen(std::integral_constant())), + -std::int32_t(gen(std::integral_constant())), + -std::int32_t(gen(std::integral_constant())), + -std::int32_t(gen(std::integral_constant())), + -std::int32_t(gen(std::integral_constant())), + -std::int32_t(gen(std::integral_constant())), + -std::int32_t(gen(std::integral_constant()))))) {} + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION static constexpr std::size_t size() { + return 8; + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit simd_mask( + __m256 const& value_in) + : m_value(value_in) {} + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit operator __m256() + const { + return m_value; + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION reference operator[](std::size_t i) { + return reference(m_value, int(i)); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type + operator[](std::size_t i) const { + return static_cast( + reference(const_cast<__m256&>(m_value), int(i))); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd_mask + operator||(simd_mask const& other) const { + return simd_mask(_mm256_or_ps(m_value, other.m_value)); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd_mask + operator&&(simd_mask const& other) const { + return simd_mask(_mm256_and_ps(m_value, other.m_value)); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd_mask operator!() const { + auto const true_value = static_cast<__m256>(simd_mask(true)); + return simd_mask(_mm256_andnot_ps(m_value, true_value)); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION bool operator==( + simd_mask const& other) const { + return _mm256_movemask_ps(m_value) == _mm256_movemask_ps(other.m_value); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION bool operator!=( + simd_mask const& other) const { + return !operator==(other); + } +}; + template <> class simd_mask> { __m128i m_value; @@ -324,6 +424,109 @@ class simd_mask> { } }; +template <> +class simd_mask> { + __m256i m_value; + + public: + class reference { + __m256i& m_mask; + int m_lane; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION __m256i bit_mask() const { + return _mm256_setr_epi32( + -std::int32_t(m_lane == 0), -std::int32_t(m_lane == 1), + -std::int32_t(m_lane == 2), -std::int32_t(m_lane == 3), + -std::int32_t(m_lane == 4), -std::int32_t(m_lane == 5), + -std::int32_t(m_lane == 6), -std::int32_t(m_lane == 7)); + } + + public: + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION reference(__m256i& mask_arg, + int lane_arg) + : m_mask(mask_arg), m_lane(lane_arg) {} + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION reference + operator=(bool value) const { + if (value) { + m_mask = _mm256_or_si256(bit_mask(), m_mask); + } else { + m_mask = _mm256_andnot_si256(bit_mask(), m_mask); + } + return *this; + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION operator bool() const { + return (_mm256_movemask_ps(_mm256_castsi256_ps(m_mask)) & + (1 << m_lane)) != 0; + } + }; + using value_type = bool; + using abi_type = simd_abi::avx2_fixed_size<8>; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd_mask() = default; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd_mask(simd_mask const&) = default; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd_mask(simd_mask&&) = default; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION explicit simd_mask(value_type value) + : m_value(_mm256_set1_epi32(-std::int32_t(value))) {} + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION static constexpr std::size_t size() { + return 8; + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit simd_mask( + __m256i const& value_in) + : m_value(value_in) {} + template >, + bool> = false> + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit simd_mask( + G&& gen) noexcept + : m_value(_mm256_setr_epi32( + -std::int32_t(gen(std::integral_constant())), + -std::int32_t(gen(std::integral_constant())), + -std::int32_t(gen(std::integral_constant())), + -std::int32_t(gen(std::integral_constant())), + -std::int32_t(gen(std::integral_constant())), + -std::int32_t(gen(std::integral_constant())), + -std::int32_t(gen(std::integral_constant())), + -std::int32_t(gen(std::integral_constant())))) {} + template + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd_mask( + simd_mask const& other) { + for (std::size_t i = 0; i < size(); ++i) (*this)[i] = other[i]; + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit operator __m256i() + const { + return m_value; + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION reference operator[](std::size_t i) { + return reference(m_value, int(i)); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type + operator[](std::size_t i) const { + return static_cast( + reference(const_cast<__m256i&>(m_value), int(i))); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd_mask + operator||(simd_mask const& other) const { + return simd_mask(_mm256_or_si256(m_value, other.m_value)); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd_mask + operator&&(simd_mask const& other) const { + return simd_mask(_mm256_and_si256(m_value, other.m_value)); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd_mask operator!() const { + auto const true_value = static_cast<__m256i>(simd_mask(true)); + return simd_mask(_mm256_andnot_si256(m_value, true_value)); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION bool operator==( + simd_mask const& other) const { + return _mm256_movemask_ps(_mm256_castsi256_ps(m_value)) == + _mm256_movemask_ps(_mm256_castsi256_ps(other.m_value)); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION bool operator!=( + simd_mask const& other) const { + return !operator==(other); + } +}; + template <> class simd_mask> { __m256i m_value; @@ -800,11 +1003,11 @@ class simd> { KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION static constexpr std::size_t size() { return 4; } - template , - bool> = false> + template , + bool> = false> KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd(U&& value) : m_value(_mm_set1_ps(value_type(value))) {} - template >, @@ -1030,6 +1233,264 @@ namespace Experimental { static_cast<__m128>(c), static_cast<__m128>(b), static_cast<__m128>(a))); } +template <> +class simd> { + __m256 m_value; + + public: + using value_type = float; + using abi_type = simd_abi::avx2_fixed_size<8>; + using mask_type = simd_mask; + using reference = value_type&; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd() = default; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd(simd const&) = default; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd(simd&&) = default; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd& operator=(simd const&) = default; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd& operator=(simd&&) = default; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION static constexpr std::size_t size() { + return 8; + } + template , + bool> = false> + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd(U&& value) + : m_value(_mm256_set1_ps(value_type(value))) {} + template >, + bool> = false> + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd(G&& gen) + : m_value(_mm256_setr_ps(gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()))) { + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit simd( + __m256 const& value_in) + : m_value(value_in) {} + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION reference operator[](std::size_t i) { + return reinterpret_cast(&m_value)[i]; + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type + operator[](std::size_t i) const { + return reinterpret_cast(&m_value)[i]; + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr, + element_aligned_tag) { + m_value = _mm256_loadu_ps(ptr); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr, + vector_aligned_tag) { + m_value = _mm256_load_ps(ptr); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to( + value_type* ptr, element_aligned_tag) const { + _mm256_storeu_ps(ptr, m_value); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(value_type* ptr, + vector_aligned_tag) const { + _mm256_store_ps(ptr, m_value); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit operator __m256() + const { + return m_value; + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd operator-() const + noexcept { + return simd(_mm256_sub_ps(_mm256_set1_ps(0.0), m_value)); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend simd operator*( + simd const& lhs, simd const& rhs) noexcept { + return simd(_mm256_mul_ps(lhs.m_value, rhs.m_value)); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend simd operator/( + simd const& lhs, simd const& rhs) noexcept { + return simd(_mm256_div_ps(lhs.m_value, rhs.m_value)); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend simd operator+( + simd const& lhs, simd const& rhs) noexcept { + return simd(_mm256_add_ps(lhs.m_value, rhs.m_value)); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend simd operator-( + simd const& lhs, simd const& rhs) noexcept { + return simd(_mm256_sub_ps(lhs.m_value, rhs.m_value)); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend mask_type + operator<(simd const& lhs, simd const& rhs) noexcept { + return mask_type(_mm256_cmp_ps(static_cast<__m256>(lhs), + static_cast<__m256>(rhs), _CMP_LT_OS)); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend mask_type + operator>(simd const& lhs, simd const& rhs) noexcept { + return mask_type(_mm256_cmp_ps(static_cast<__m256>(lhs), + static_cast<__m256>(rhs), _CMP_GT_OS)); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend mask_type + operator<=(simd const& lhs, simd const& rhs) noexcept { + return mask_type(_mm256_cmp_ps(static_cast<__m256>(lhs), + static_cast<__m256>(rhs), _CMP_LE_OS)); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend mask_type + operator>=(simd const& lhs, simd const& rhs) noexcept { + return mask_type(_mm256_cmp_ps(static_cast<__m256>(lhs), + static_cast<__m256>(rhs), _CMP_GE_OS)); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend mask_type + operator==(simd const& lhs, simd const& rhs) noexcept { + return mask_type(_mm256_cmp_ps(static_cast<__m256>(lhs), + static_cast<__m256>(rhs), _CMP_EQ_OS)); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend mask_type + operator!=(simd const& lhs, simd const& rhs) noexcept { + return mask_type(_mm256_cmp_ps(static_cast<__m256>(lhs), + static_cast<__m256>(rhs), _CMP_NEQ_OS)); + } +}; + +} // namespace Experimental + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION Experimental::simd< + float, Experimental::simd_abi::avx2_fixed_size<8>> +copysign( + Experimental::simd> const& + a, + Experimental::simd> const& + b) { + __m256 const sign_mask = _mm256_set1_ps(-0.0); + return Experimental::simd>( + _mm256_xor_ps(_mm256_andnot_ps(sign_mask, static_cast<__m256>(a)), + _mm256_and_ps(sign_mask, static_cast<__m256>(b)))); +} + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + Experimental::simd> + abs(Experimental::simd< + float, Experimental::simd_abi::avx2_fixed_size<8>> const& a) { + __m256 const sign_mask = _mm256_set1_ps(-0.0); + return Experimental::simd>( + _mm256_andnot_ps(sign_mask, static_cast<__m256>(a))); +} + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + Experimental::simd> + floor(Experimental::simd< + float, Experimental::simd_abi::avx2_fixed_size<8>> const& a) { + return Experimental::simd>( + _mm256_round_ps(static_cast<__m256>(a), + (_MM_FROUND_TO_NEG_INF | _MM_FROUND_NO_EXC))); +} + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + Experimental::simd> + ceil(Experimental::simd< + float, Experimental::simd_abi::avx2_fixed_size<8>> const& a) { + return Experimental::simd>( + _mm256_round_ps(static_cast<__m256>(a), + (_MM_FROUND_TO_POS_INF | _MM_FROUND_NO_EXC))); +} + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + Experimental::simd> + round(Experimental::simd< + float, Experimental::simd_abi::avx2_fixed_size<8>> const& a) { + return Experimental::simd>( + _mm256_round_ps(static_cast<__m256>(a), + (_MM_FROUND_TO_NEAREST_INT | _MM_FROUND_NO_EXC))); +} + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + Experimental::simd> + trunc(Experimental::simd< + float, Experimental::simd_abi::avx2_fixed_size<8>> const& a) { + return Experimental::simd>( + _mm256_round_ps(static_cast<__m256>(a), + (_MM_FROUND_TO_ZERO | _MM_FROUND_NO_EXC))); +} + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + Experimental::simd> + sqrt(Experimental::simd< + float, Experimental::simd_abi::avx2_fixed_size<8>> const& a) { + return Experimental::simd>( + _mm256_sqrt_ps(static_cast<__m256>(a))); +} + +#ifdef __INTEL_COMPILER + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + Experimental::simd> + cbrt(Experimental::simd< + float, Experimental::simd_abi::avx2_fixed_size<8>> const& a) { + return Experimental::simd>( + _mm256_cbrt_ps(static_cast<__m256>(a))); +} + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + Experimental::simd> + exp(Experimental::simd< + float, Experimental::simd_abi::avx2_fixed_size<8>> const& a) { + return Experimental::simd>( + _mm256_exp_ps(static_cast<__m256>(a))); +} + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + Experimental::simd> + log(Experimental::simd< + float, Experimental::simd_abi::avx2_fixed_size<8>> const& a) { + return Experimental::simd>( + _mm256_log_ps(static_cast<__m256>(a))); +} + +#endif + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION Experimental::simd< + float, Experimental::simd_abi::avx2_fixed_size<8>> +fma(Experimental::simd> const& + a, + Experimental::simd> const& + b, + Experimental::simd> const& + c) { + return Experimental::simd>( + _mm256_fmadd_ps(static_cast<__m256>(a), static_cast<__m256>(b), + static_cast<__m256>(c))); +} + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION Experimental::simd< + float, Experimental::simd_abi::avx2_fixed_size<8>> +max(Experimental::simd> const& + a, + Experimental::simd> const& + b) { + return Experimental::simd>( + _mm256_max_ps(static_cast<__m256>(a), static_cast<__m256>(b))); +} + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION Experimental::simd< + float, Experimental::simd_abi::avx2_fixed_size<8>> +min(Experimental::simd> const& + a, + Experimental::simd> const& + b) { + return Experimental::simd>( + _mm256_min_ps(static_cast<__m256>(a), static_cast<__m256>(b))); +} + +namespace Experimental { + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + simd> + condition(simd_mask> const& a, + simd> const& b, + simd> const& c) { + return simd>(_mm256_blendv_ps( + static_cast<__m256>(c), static_cast<__m256>(b), static_cast<__m256>(a))); +} + template <> class simd> { __m128i m_value; @@ -1229,6 +1690,207 @@ namespace Experimental { _mm_castsi128_ps(static_cast<__m128i>(a))))); } +template <> +class simd> { + __m256i m_value; + + public: + using value_type = std::int32_t; + using abi_type = simd_abi::avx2_fixed_size<8>; + using mask_type = simd_mask; + using reference = value_type&; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd() = default; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd(simd const&) = default; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd(simd&&) = default; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd& operator=(simd const&) = default; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd& operator=(simd&&) = default; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION static constexpr std::size_t size() { + return 8; + } + template , + bool> = false> + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd(U&& value) + : m_value(_mm256_set1_epi32(value_type(value))) {} + template >, + bool> = false> + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit simd( + G&& gen) noexcept + : m_value( + _mm256_setr_epi32(gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()))) {} + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit simd( + __m256i const& value_in) + : m_value(value_in) {} + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION reference operator[](std::size_t i) { + return reinterpret_cast(&m_value)[i]; + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type + operator[](std::size_t i) const { + return reinterpret_cast(&m_value)[i]; + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr, + element_aligned_tag) { + // FIXME_HIP ROCm 5.6, 5.7, and 6.0 can't compile with the intrinsic used + // here. +#ifdef KOKKOS_IMPL_WORKAROUND_ROCM_AVX2_ISSUE + m_value = _mm256_loadu_si256(reinterpret_cast<__m256i const*>(ptr)); +#else + m_value = _mm256_maskload_epi32(ptr, static_cast<__m256i>(mask_type(true))); +#endif + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr, + vector_aligned_tag) { + // FIXME_HIP ROCm 5.6, 5.7, and 6.0 can't compile with the intrinsic used + // here. +#ifdef KOKKOS_IMPL_WORKAROUND_ROCM_AVX2_ISSUE + m_value = _mm256_loadu_si256(reinterpret_cast<__m256i const*>(ptr)); +#else + m_value = _mm256_maskload_epi32(ptr, static_cast<__m256i>(mask_type(true))); +#endif + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to( + value_type* ptr, element_aligned_tag) const { + _mm256_maskstore_epi32(ptr, static_cast<__m256i>(mask_type(true)), m_value); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(value_type* ptr, + vector_aligned_tag) const { + _mm256_maskstore_epi32(ptr, static_cast<__m256i>(mask_type(true)), m_value); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit operator __m256i() + const { + return m_value; + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend mask_type + operator==(simd const& lhs, simd const& rhs) noexcept { + return mask_type(_mm256_cmpeq_epi32(static_cast<__m256i>(lhs), + static_cast<__m256i>(rhs))); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend mask_type + operator>(simd const& lhs, simd const& rhs) noexcept { + return mask_type(_mm256_cmpgt_epi32(static_cast<__m256i>(lhs), + static_cast<__m256i>(rhs))); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend mask_type + operator<(simd const& lhs, simd const& rhs) noexcept { + return !(lhs >= rhs); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend mask_type + operator<=(simd const& lhs, simd const& rhs) noexcept { + return (lhs < rhs) || (lhs == rhs); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend mask_type + operator>=(simd const& lhs, simd const& rhs) noexcept { + return (lhs > rhs) || (lhs == rhs); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend mask_type + operator!=(simd const& lhs, simd const& rhs) noexcept { + return !(lhs == rhs); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend simd operator-( + simd const& lhs, simd const& rhs) noexcept { + return simd( + _mm256_sub_epi32(static_cast<__m256i>(lhs), static_cast<__m256i>(rhs))); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend simd operator+( + simd const& lhs, simd const& rhs) noexcept { + return simd( + _mm256_add_epi32(static_cast<__m256i>(lhs), static_cast<__m256i>(rhs))); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend simd operator*( + simd const& lhs, simd const& rhs) noexcept { + return simd(_mm256_mullo_epi32(static_cast<__m256i>(lhs), + static_cast<__m256i>(rhs))); + } + + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend simd operator>>( + simd const& lhs, int rhs) noexcept { + return simd(_mm256_srai_epi32(static_cast<__m256i>(lhs), rhs)); + } + + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend simd operator>>( + simd const& lhs, simd const& rhs) noexcept { + return simd(_mm256_srav_epi32(static_cast<__m256i>(lhs), + static_cast<__m256i>(rhs))); + } + + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend simd operator<<( + simd const& lhs, int rhs) noexcept { + return simd(_mm256_slli_epi32(static_cast<__m256i>(lhs), rhs)); + } + + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend simd operator<<( + simd const& lhs, simd const& rhs) noexcept { + return simd(_mm256_sllv_epi32(static_cast<__m256i>(lhs), + static_cast<__m256i>(rhs))); + } +}; + +} // namespace Experimental + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + Experimental::simd> + abs(Experimental::simd< + std::int32_t, Experimental::simd_abi::avx2_fixed_size<8>> const& a) { + __m256i const rhs = static_cast<__m256i>(a); + return Experimental::simd>( + _mm256_abs_epi32(rhs)); +} + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + Experimental::simd> + floor(Experimental::simd< + std::int32_t, Experimental::simd_abi::avx2_fixed_size<8>> const& a) { + return Experimental::simd>( + _mm256_cvtepi32_ps(static_cast<__m256i>(a))); +} + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + Experimental::simd> + ceil(Experimental::simd< + std::int32_t, Experimental::simd_abi::avx2_fixed_size<8>> const& a) { + return Experimental::simd>( + _mm256_cvtepi32_ps(static_cast<__m256i>(a))); +} + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + Experimental::simd> + round(Experimental::simd< + std::int32_t, Experimental::simd_abi::avx2_fixed_size<8>> const& a) { + return Experimental::simd>( + _mm256_cvtepi32_ps(static_cast<__m256i>(a))); +} + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + Experimental::simd> + trunc(Experimental::simd< + std::int32_t, Experimental::simd_abi::avx2_fixed_size<8>> const& a) { + return Experimental::simd>( + _mm256_cvtepi32_ps(static_cast<__m256i>(a))); +} + +namespace Experimental { + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + simd> + condition(simd_mask> const& a, + simd> const& b, + simd> const& c) { + return simd>(_mm256_castps_si256( + _mm256_blendv_ps(_mm256_castsi256_ps(static_cast<__m256i>(c)), + _mm256_castsi256_ps(static_cast<__m256i>(b)), + _mm256_castsi256_ps(static_cast<__m256i>(a))))); +} + template <> class simd> { __m256i m_value; @@ -1515,6 +2177,16 @@ class simd> { static_cast<__m256i>(mask_type(true))); #endif } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to( + value_type* ptr, element_aligned_tag) const { + _mm256_maskstore_epi64(reinterpret_cast(ptr), + static_cast<__m256i>(mask_type(true)), m_value); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(value_type* ptr, + vector_aligned_tag) const { + _mm256_maskstore_epi64(reinterpret_cast(ptr), + static_cast<__m256i>(mask_type(true)), m_value); + } KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit operator __m256i() const { return m_value; @@ -1821,6 +2493,94 @@ class where_expression>, } }; +template <> +class const_where_expression>, + simd>> { + public: + using abi_type = simd_abi::avx2_fixed_size<8>; + using value_type = simd; + using mask_type = simd_mask; + + protected: + value_type& m_value; + mask_type const& m_mask; + + public: + const_where_expression(mask_type const& mask_arg, value_type const& value_arg) + : m_value(const_cast(value_arg)), m_mask(mask_arg) {} + + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + void copy_to(float* mem, element_aligned_tag) const { + _mm256_maskstore_ps(mem, _mm256_castps_si256(static_cast<__m256>(m_mask)), + static_cast<__m256>(m_value)); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + void copy_to(float* mem, vector_aligned_tag) const { + _mm256_maskstore_ps(mem, _mm256_castps_si256(static_cast<__m256>(m_mask)), + static_cast<__m256>(m_value)); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + void scatter_to( + float* mem, + simd> const& index) const { + for (std::size_t lane = 0; lane < value_type::size(); ++lane) { + if (m_mask[lane]) mem[index[lane]] = m_value[lane]; + } + } + + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type const& + impl_get_value() const { + return m_value; + } + + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION mask_type const& + impl_get_mask() const { + return m_mask; + } +}; + +template <> +class where_expression>, + simd>> + : public const_where_expression< + simd_mask>, + simd>> { + public: + where_expression( + simd_mask> const& mask_arg, + simd>& value_arg) + : const_where_expression(mask_arg, value_arg) {} + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + void copy_from(float const* mem, element_aligned_tag) { + m_value = value_type(_mm256_maskload_ps( + mem, _mm256_castps_si256(static_cast<__m256>(m_mask)))); + } + void copy_from(float const* mem, vector_aligned_tag) { + m_value = value_type(_mm256_maskload_ps( + mem, _mm256_castps_si256(static_cast<__m256>(m_mask)))); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + void gather_from( + float const* mem, + simd> const& index) { + m_value = value_type(_mm256_mask_i32gather_ps( + static_cast<__m256>(m_value), mem, static_cast<__m256i>(index), + static_cast<__m256>(m_mask), 4)); + } + template >>, + bool> = false> + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void operator=(U&& x) { + auto const x_as_value_type = + static_cast>>( + std::forward(x)); + m_value = simd>(_mm256_blendv_ps( + static_cast<__m256>(m_value), static_cast<__m256>(x_as_value_type), + static_cast<__m256>(m_mask))); + } +}; + template <> class const_where_expression< simd_mask>, @@ -1923,6 +2683,109 @@ class where_expression>, } }; +template <> +class const_where_expression< + simd_mask>, + simd>> { + public: + using abi_type = simd_abi::avx2_fixed_size<8>; + using value_type = simd; + using mask_type = simd_mask; + + protected: + value_type& m_value; + mask_type const& m_mask; + + public: + const_where_expression(mask_type const& mask_arg, value_type const& value_arg) + : m_value(const_cast(value_arg)), m_mask(mask_arg) {} + + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + void copy_to(std::int32_t* mem, element_aligned_tag) const { + _mm256_maskstore_epi32(mem, static_cast<__m256i>(m_mask), + static_cast<__m256i>(m_value)); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + void copy_to(std::int32_t* mem, vector_aligned_tag) const { + _mm256_maskstore_epi32(mem, static_cast<__m256i>(m_mask), + static_cast<__m256i>(m_value)); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + void scatter_to( + std::int32_t* mem, + simd> const& index) const { + for (std::size_t lane = 0; lane < value_type::size(); ++lane) { + if (m_mask[lane]) mem[index[lane]] = m_value[lane]; + } + } + + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type const& + impl_get_value() const { + return m_value; + } + + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION mask_type const& + impl_get_mask() const { + return m_mask; + } +}; + +template <> +class where_expression>, + simd>> + : public const_where_expression< + simd_mask>, + simd>> { + public: + where_expression( + simd_mask> const& mask_arg, + simd>& value_arg) + : const_where_expression(mask_arg, value_arg) {} + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + void copy_from(std::int32_t const* mem, element_aligned_tag) { +#ifdef KOKKOS_IMPL_WORKAROUND_ROCM_AVX2_ISSUE + __m256i tmp = _mm256_loadu_si256(reinterpret_cast<__m256i const*>(mem)); + m_value = value_type(_mm256_and_si256(tmp, static_cast<__m256i>(m_mask))); +#else + m_value = + value_type(_mm256_maskload_epi32(mem, static_cast<__m256i>(m_mask))); +#endif + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + void copy_from(std::int32_t const* mem, vector_aligned_tag) { +#ifdef KOKKOS_IMPL_WORKAROUND_ROCM_AVX2_ISSUE + __m256i tmp = _mm256_load_si256(reinterpret_cast<__m256i const*>(mem)); + m_value = value_type(_mm256_and_si256(tmp, static_cast<__m256i>(m_mask))); +#else + m_value = + value_type(_mm256_maskload_epi32(mem, static_cast<__m256i>(m_mask))); +#endif + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + void gather_from( + std::int32_t const* mem, + simd> const& index) { + m_value = value_type(_mm256_mask_i32gather_epi32( + static_cast<__m256i>(m_value), mem, static_cast<__m256i>(index), + static_cast<__m256i>(m_mask), 4)); + } + template < + class U, + std::enable_if_t>>, + bool> = false> + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void operator=(U&& x) { + auto const x_as_value_type = + static_cast>>( + std::forward(x)); + m_value = simd>( + _mm256_castps_si256(_mm256_blendv_ps( + _mm256_castsi256_ps(static_cast<__m256i>(m_value)), + _mm256_castsi256_ps(static_cast<__m256i>(x_as_value_type)), + _mm256_castsi256_ps(static_cast<__m256i>(m_mask))))); + } +}; + template <> class const_where_expression< simd_mask>, diff --git a/lib/kokkos/simd/src/Kokkos_SIMD_AVX512.hpp b/lib/kokkos/simd/src/Kokkos_SIMD_AVX512.hpp index 7fa35c204a..84e8af3cd7 100644 --- a/lib/kokkos/simd/src/Kokkos_SIMD_AVX512.hpp +++ b/lib/kokkos/simd/src/Kokkos_SIMD_AVX512.hpp @@ -140,6 +140,122 @@ class simd_mask> { } }; +template +class simd_mask> { + __mmask16 m_value; + + public: + class reference { + __mmask16& m_mask; + int m_lane; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION __mmask16 bit_mask() const { + return __mmask16(std::int32_t(1 << m_lane)); + } + + public: + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION reference(__mmask16& mask_arg, + int lane_arg) + : m_mask(mask_arg), m_lane(lane_arg) {} + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION reference + operator=(bool value) const { + if (value) { + m_mask |= bit_mask(); + } else { + m_mask &= ~bit_mask(); + } + return *this; + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION operator bool() const { + return (m_mask & bit_mask()) != 0; + } + }; + using value_type = bool; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd_mask() = default; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION explicit simd_mask(value_type value) + : m_value(-std::int32_t(value)) {} + template + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd_mask( + simd_mask> const& other) + : m_value(static_cast<__mmask16>(other)) {} + template >, + bool> = false> + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd_mask(G&& gen) : m_value(false) { + reference(m_value, int(0)) = + static_cast(gen(std::integral_constant())); + reference(m_value, int(1)) = + static_cast(gen(std::integral_constant())); + reference(m_value, int(2)) = + static_cast(gen(std::integral_constant())); + reference(m_value, int(3)) = + static_cast(gen(std::integral_constant())); + reference(m_value, int(4)) = + static_cast(gen(std::integral_constant())); + reference(m_value, int(5)) = + static_cast(gen(std::integral_constant())); + reference(m_value, int(6)) = + static_cast(gen(std::integral_constant())); + reference(m_value, int(7)) = + static_cast(gen(std::integral_constant())); + reference(m_value, int(8)) = + static_cast(gen(std::integral_constant())); + reference(m_value, int(9)) = + static_cast(gen(std::integral_constant())); + reference(m_value, int(10)) = + static_cast(gen(std::integral_constant())); + reference(m_value, int(11)) = + static_cast(gen(std::integral_constant())); + reference(m_value, int(12)) = + static_cast(gen(std::integral_constant())); + reference(m_value, int(13)) = + static_cast(gen(std::integral_constant())); + reference(m_value, int(14)) = + static_cast(gen(std::integral_constant())); + reference(m_value, int(15)) = + static_cast(gen(std::integral_constant())); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION static constexpr std::size_t size() { + return 16; + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit simd_mask( + __mmask16 const& value_in) + : m_value(value_in) {} + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit operator __mmask16() + const { + return m_value; + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION reference operator[](std::size_t i) { + return reference(m_value, int(i)); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type + operator[](std::size_t i) const { + auto const bit_mask = __mmask16(std::int32_t(1 << i)); + return (m_value & bit_mask) != 0; + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd_mask + operator||(simd_mask const& other) const { + return simd_mask(_kor_mask16(m_value, other.m_value)); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd_mask + operator&&(simd_mask const& other) const { + return simd_mask(_kand_mask16(m_value, other.m_value)); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd_mask operator!() const { + static const __mmask16 true_value(static_cast<__mmask16>(simd_mask(true))); + return simd_mask(_kxor_mask16(true_value, m_value)); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION bool operator==( + simd_mask const& other) const { + return m_value == other.m_value; + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION bool operator!=( + simd_mask const& other) const { + return m_value != other.m_value; + } +}; + template <> class simd> { __m512d m_value; @@ -700,6 +816,280 @@ simd> condition( static_cast<__m256>(b))); } +template <> +class simd> { + __m512 m_value; + + public: + using value_type = float; + using abi_type = simd_abi::avx512_fixed_size<16>; + using mask_type = simd_mask; + using reference = value_type&; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd() = default; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd(simd const&) = default; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd(simd&&) = default; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd& operator=(simd const&) = default; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd& operator=(simd&&) = default; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION static constexpr std::size_t size() { + return 16; + } + template , + bool> = false> + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd(U&& value) + : m_value(_mm512_set1_ps(value_type(value))) {} + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit simd( + __m512 const& value_in) + : m_value(value_in) {} + template >, + bool> = false> + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd(G&& gen) + : m_value( + _mm512_setr_ps(gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()))) {} + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION reference operator[](std::size_t i) { + return reinterpret_cast(&m_value)[i]; + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type + operator[](std::size_t i) const { + return reinterpret_cast(&m_value)[i]; + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr, + element_aligned_tag) { + m_value = _mm512_loadu_ps(ptr); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr, + vector_aligned_tag) { + m_value = _mm512_load_ps(ptr); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to( + value_type* ptr, element_aligned_tag) const { + _mm512_storeu_ps(ptr, m_value); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(value_type* ptr, + vector_aligned_tag) const { + _mm512_store_ps(ptr, m_value); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit operator __m512() + const { + return m_value; + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd operator-() const + noexcept { + return simd(_mm512_sub_ps(_mm512_set1_ps(0.0), m_value)); + } + + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend simd operator*( + simd const& lhs, simd const& rhs) noexcept { + return simd(_mm512_mul_ps(lhs.m_value, rhs.m_value)); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend simd operator/( + simd const& lhs, simd const& rhs) noexcept { + return simd(_mm512_div_ps(lhs.m_value, rhs.m_value)); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend simd operator+( + simd const& lhs, simd const& rhs) noexcept { + return simd(_mm512_add_ps(lhs.m_value, rhs.m_value)); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend simd operator-( + simd const& lhs, simd const& rhs) noexcept { + return simd(_mm512_sub_ps(lhs.m_value, rhs.m_value)); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend mask_type + operator<(simd const& lhs, simd const& rhs) noexcept { + return mask_type(_mm512_cmp_ps_mask(lhs.m_value, rhs.m_value, _CMP_LT_OS)); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend mask_type + operator>(simd const& lhs, simd const& rhs) noexcept { + return mask_type(_mm512_cmp_ps_mask(lhs.m_value, rhs.m_value, _CMP_GT_OS)); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend mask_type + operator<=(simd const& lhs, simd const& rhs) noexcept { + return mask_type(_mm512_cmp_ps_mask(lhs.m_value, rhs.m_value, _CMP_LE_OS)); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend mask_type + operator>=(simd const& lhs, simd const& rhs) noexcept { + return mask_type(_mm512_cmp_ps_mask(lhs.m_value, rhs.m_value, _CMP_GE_OS)); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend mask_type + operator==(simd const& lhs, simd const& rhs) noexcept { + return mask_type(_mm512_cmp_ps_mask(lhs.m_value, rhs.m_value, _CMP_EQ_OS)); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend mask_type + operator!=(simd const& lhs, simd const& rhs) noexcept { + return mask_type(_mm512_cmp_ps_mask(lhs.m_value, rhs.m_value, _CMP_NEQ_OS)); + } +}; + +} // namespace Experimental + +KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION +Experimental::simd> +copysign(Experimental::simd< + float, Experimental::simd_abi::avx512_fixed_size<16>> const& a, + Experimental::simd< + float, Experimental::simd_abi::avx512_fixed_size<16>> const& b) { + __m512 const sign_mask = _mm512_set1_ps(-0.0); + return Experimental::simd>( + _mm512_xor_ps(_mm512_andnot_ps(sign_mask, static_cast<__m512>(a)), + _mm512_and_ps(sign_mask, static_cast<__m512>(b)))); +} + +KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION +Experimental::simd> abs( + Experimental::simd< + float, Experimental::simd_abi::avx512_fixed_size<16>> const& a) { + __m512 const sign_mask = _mm512_set1_ps(-0.0); + return Experimental::simd>( + _mm512_andnot_ps(sign_mask, static_cast<__m512>(a))); +} + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + Experimental::simd> + floor(Experimental::simd< + float, Experimental::simd_abi::avx512_fixed_size<16>> const& a) { + __m512 const val = static_cast<__m512>(a); + return Experimental::simd>( + _mm512_roundscale_ps(val, _MM_FROUND_TO_NEG_INF)); +} + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + Experimental::simd> + ceil(Experimental::simd< + float, Experimental::simd_abi::avx512_fixed_size<16>> const& a) { + __m512 const val = static_cast<__m512>(a); + return Experimental::simd>( + _mm512_roundscale_ps(val, _MM_FROUND_TO_POS_INF)); +} + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + Experimental::simd> + round(Experimental::simd< + float, Experimental::simd_abi::avx512_fixed_size<16>> const& a) { + __m512 const val = static_cast<__m512>(a); + return Experimental::simd>( + _mm512_roundscale_ps(val, _MM_FROUND_TO_NEAREST_INT)); +} + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + Experimental::simd> + trunc(Experimental::simd< + float, Experimental::simd_abi::avx512_fixed_size<16>> const& a) { + __m512 const val = static_cast<__m512>(a); + return Experimental::simd>( + _mm512_roundscale_ps(val, _MM_FROUND_TO_ZERO)); +} + +KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION +Experimental::simd> sqrt( + Experimental::simd< + float, Experimental::simd_abi::avx512_fixed_size<16>> const& a) { + return Experimental::simd>( + _mm512_sqrt_ps(static_cast<__m512>(a))); +} + +#ifdef __INTEL_COMPILER + +KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION +Experimental::simd> cbrt( + Experimental::simd< + float, Experimental::simd_abi::avx512_fixed_size<16>> const& a) { + return Experimental::simd>( + _mm512_cbrt_ps(static_cast<__m512>(a))); +} + +KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION +Experimental::simd> exp( + Experimental::simd< + float, Experimental::simd_abi::avx512_fixed_size<16>> const& a) { + return Experimental::simd>( + _mm512_exp_ps(static_cast<__m512>(a))); +} + +KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION +Experimental::simd> log( + Experimental::simd< + float, Experimental::simd_abi::avx512_fixed_size<16>> const& a) { + return Experimental::simd>( + _mm512_log_ps(static_cast<__m512>(a))); +} + +#endif + +KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION +Experimental::simd> fma( + Experimental::simd> const& a, + Experimental::simd> const& b, + Experimental::simd< + float, Experimental::simd_abi::avx512_fixed_size<16>> const& c) { + return Experimental::simd>( + _mm512_fmadd_ps(static_cast<__m512>(a), static_cast<__m512>(b), + static_cast<__m512>(c))); +} + +KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION +Experimental::simd> max( + Experimental::simd> const& a, + Experimental::simd< + float, Experimental::simd_abi::avx512_fixed_size<16>> const& b) { + return Experimental::simd>( + _mm512_max_ps(static_cast<__m512>(a), static_cast<__m512>(b))); +} + +KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION +Experimental::simd> min( + Experimental::simd> const& a, + Experimental::simd< + float, Experimental::simd_abi::avx512_fixed_size<16>> const& b) { + return Experimental::simd>( + _mm512_min_ps(static_cast<__m512>(a), static_cast<__m512>(b))); +} + +namespace Experimental { + +KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION +simd> condition( + simd_mask> const& a, + simd> const& b, + simd> const& c) { + return simd>( + _mm512_mask_blend_ps(static_cast<__mmask16>(a), static_cast<__m512>(c), + static_cast<__m512>(b))); +} + template <> class simd> { __m256i m_value; @@ -907,6 +1297,222 @@ namespace Experimental { static_cast<__m256i>(b))); } +template <> +class simd> { + __m512i m_value; + + public: + using value_type = std::int32_t; + using abi_type = simd_abi::avx512_fixed_size<16>; + using mask_type = simd_mask; + using reference = value_type&; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd() = default; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd(simd const&) = default; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd(simd&&) = default; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd& operator=(simd const&) = default; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd& operator=(simd&&) = default; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION static constexpr std::size_t size() { + return 16; + } + template , + bool> = false> + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd(U&& value) + : m_value(_mm512_set1_epi32(value_type(value))) {} + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit simd( + __m512i const& value_in) + : m_value(value_in) {} + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION explicit simd( + simd const& other); + template ()); } + std::is_invocable_r_v>, + bool> = false> + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit simd( + G&& gen) noexcept + : m_value(_mm512_setr_epi32( + gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()))) {} + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION reference operator[](std::size_t i) { + return reinterpret_cast(&m_value)[i]; + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type + operator[](std::size_t i) const { + return reinterpret_cast(&m_value)[i]; + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to( + value_type* ptr, element_aligned_tag) const { + _mm512_mask_storeu_epi32(ptr, static_cast<__mmask16>(mask_type(true)), + m_value); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(value_type* ptr, + vector_aligned_tag) const { + _mm512_mask_store_epi32(ptr, static_cast<__mmask16>(mask_type(true)), + m_value); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr, + element_aligned_tag) { + m_value = _mm512_mask_loadu_epi32( + _mm512_set1_epi32(0), static_cast<__mmask16>(mask_type(true)), ptr); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr, + vector_aligned_tag) { + m_value = _mm512_mask_load_epi32( + _mm512_set1_epi32(0), static_cast<__mmask16>(mask_type(true)), ptr); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit operator __m512i() + const { + return m_value; + } + + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd operator-() const + noexcept { + return simd(_mm512_sub_epi32(_mm512_set1_epi32(0), m_value)); + } + + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend simd operator*( + simd const& lhs, simd const& rhs) noexcept { + return simd(_mm512_mullo_epi32(static_cast<__m512i>(lhs), + static_cast<__m512i>(rhs))); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend simd operator+( + simd const& lhs, simd const& rhs) noexcept { + return simd>( + _mm512_add_epi32(static_cast<__m512i>(lhs), static_cast<__m512i>(rhs))); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend simd operator-( + simd const& lhs, simd const& rhs) noexcept { + return simd>( + _mm512_sub_epi32(static_cast<__m512i>(lhs), static_cast<__m512i>(rhs))); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend mask_type + operator<(simd const& lhs, simd const& rhs) noexcept { + return mask_type(_mm512_cmplt_epi32_mask(static_cast<__m512i>(lhs), + static_cast<__m512i>(rhs))); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend mask_type + operator>(simd const& lhs, simd const& rhs) noexcept { + return mask_type(_mm512_cmplt_epi32_mask(static_cast<__m512i>(rhs), + static_cast<__m512i>(lhs))); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend mask_type + operator<=(simd const& lhs, simd const& rhs) noexcept { + return mask_type(_mm512_cmple_epi32_mask(static_cast<__m512i>(lhs), + static_cast<__m512i>(rhs))); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend mask_type + operator>=(simd const& lhs, simd const& rhs) noexcept { + return mask_type(_mm512_cmple_epi32_mask(static_cast<__m512i>(rhs), + static_cast<__m512i>(lhs))); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend mask_type + operator==(simd const& lhs, simd const& rhs) noexcept { + return mask_type(_mm512_cmpeq_epi32_mask(static_cast<__m512i>(lhs), + static_cast<__m512i>(rhs))); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend mask_type + operator!=(simd const& lhs, simd const& rhs) noexcept { + return mask_type(_mm512_cmpneq_epi32_mask(static_cast<__m512i>(lhs), + static_cast<__m512i>(rhs))); + } + + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend simd operator>>( + simd const& lhs, int rhs) noexcept { + return simd(_mm512_srai_epi32(static_cast<__m512i>(lhs), rhs)); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend simd operator>>( + simd const& lhs, simd const& rhs) noexcept { + return simd(_mm512_srav_epi32(static_cast<__m512i>(lhs), + static_cast<__m512i>(rhs))); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend simd operator<<( + simd const& lhs, int rhs) noexcept { + return simd(_mm512_slli_epi32(static_cast<__m512i>(lhs), rhs)); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend simd operator<<( + simd const& lhs, simd const& rhs) noexcept { + return simd(_mm512_sllv_epi32(static_cast<__m512i>(lhs), + static_cast<__m512i>(rhs))); + } +}; + +} // namespace Experimental + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION Experimental::simd< + std::int32_t, Experimental::simd_abi::avx512_fixed_size<16>> +abs(Experimental::simd< + std::int32_t, Experimental::simd_abi::avx512_fixed_size<16>> const& a) { + __m512i const rhs = static_cast<__m512i>(a); + return Experimental::simd>( + _mm512_abs_epi32(rhs)); +} + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION Experimental::simd< + float, Experimental::simd_abi::avx512_fixed_size<16>> +floor(Experimental::simd< + std::int32_t, Experimental::simd_abi::avx512_fixed_size<16>> const& a) { + return Experimental::simd>( + _mm512_cvtepi32_ps(static_cast<__m512i>(a))); +} + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION Experimental::simd< + float, Experimental::simd_abi::avx512_fixed_size<16>> +ceil(Experimental::simd< + std::int32_t, Experimental::simd_abi::avx512_fixed_size<16>> const& a) { + return Experimental::simd>( + _mm512_cvtepi32_ps(static_cast<__m512i>(a))); +} + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION Experimental::simd< + float, Experimental::simd_abi::avx512_fixed_size<16>> +round(Experimental::simd< + std::int32_t, Experimental::simd_abi::avx512_fixed_size<16>> const& a) { + return Experimental::simd>( + _mm512_cvtepi32_ps(static_cast<__m512i>(a))); +} + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION Experimental::simd< + float, Experimental::simd_abi::avx512_fixed_size<16>> +trunc(Experimental::simd< + std::int32_t, Experimental::simd_abi::avx512_fixed_size<16>> const& a) { + return Experimental::simd>( + _mm512_cvtepi32_ps(static_cast<__m512i>(a))); +} + +namespace Experimental { + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + simd> + condition(simd_mask> const& a, + simd> const& b, + simd> const& c) { + return simd>( + _mm512_mask_blend_epi32(static_cast<__mmask16>(a), + static_cast<__m512i>(c), + static_cast<__m512i>(b))); +} + template <> class simd> { __m256i m_value; @@ -960,16 +1566,6 @@ class simd> { operator[](std::size_t i) const { return reinterpret_cast(&m_value)[i]; } - KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr, - element_aligned_tag) { - m_value = _mm256_mask_loadu_epi32( - _mm256_set1_epi32(0), static_cast<__mmask8>(mask_type(true)), ptr); - } - KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr, - vector_aligned_tag) { - m_value = _mm256_mask_load_epi32( - _mm256_set1_epi32(0), static_cast<__mmask8>(mask_type(true)), ptr); - } KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to( value_type* ptr, element_aligned_tag) const { _mm256_mask_storeu_epi32(ptr, static_cast<__mmask8>(mask_type(true)), @@ -980,10 +1576,21 @@ class simd> { _mm256_mask_store_epi32(ptr, static_cast<__mmask8>(mask_type(true)), m_value); } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr, + element_aligned_tag) { + m_value = _mm256_mask_loadu_epi32( + _mm256_set1_epi32(0), static_cast<__mmask8>(mask_type(true)), ptr); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr, + vector_aligned_tag) { + m_value = _mm256_mask_load_epi32( + _mm256_set1_epi32(0), static_cast<__mmask8>(mask_type(true)), ptr); + } KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit operator __m256i() const { return m_value; } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend simd operator*( simd const& lhs, simd const& rhs) noexcept { return simd(_mm256_mullo_epi32(static_cast<__m256i>(lhs), @@ -1108,6 +1715,217 @@ namespace Experimental { static_cast<__m256i>(b))); } +template <> +class simd> { + __m512i m_value; + + public: + using value_type = std::uint32_t; + using abi_type = simd_abi::avx512_fixed_size<16>; + using mask_type = simd_mask; + using reference = value_type&; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd() = default; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd(simd const&) = default; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd(simd&&) = default; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd& operator=(simd const&) = default; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd& operator=(simd&&) = default; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION static constexpr std::size_t size() { + return 16; + } + template , + bool> = false> + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd(U&& value) + : m_value(_mm512_set1_epi32( + Kokkos::bit_cast(value_type(value)))) {} + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit simd( + __m512i const& value_in) + : m_value(value_in) {} + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION explicit simd( + simd> const& other) + : m_value(static_cast<__m512i>(other)) {} + template ()); } + std::is_invocable_r_v>, + bool> = false> + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit simd( + G&& gen) noexcept + : m_value(_mm512_setr_epi32( + gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()), + gen(std::integral_constant()))) {} + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION reference operator[](std::size_t i) { + return reinterpret_cast(&m_value)[i]; + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type + operator[](std::size_t i) const { + return reinterpret_cast(&m_value)[i]; + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr, + element_aligned_tag) { + m_value = _mm512_mask_loadu_epi32( + _mm512_set1_epi32(0), static_cast<__mmask16>(mask_type(true)), ptr); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr, + vector_aligned_tag) { + m_value = _mm512_mask_load_epi32( + _mm512_set1_epi32(0), static_cast<__mmask16>(mask_type(true)), ptr); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to( + value_type* ptr, element_aligned_tag) const { + _mm512_mask_storeu_epi32(ptr, static_cast<__mmask16>(mask_type(true)), + m_value); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(value_type* ptr, + vector_aligned_tag) const { + _mm512_mask_store_epi32(ptr, static_cast<__mmask16>(mask_type(true)), + m_value); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit operator __m512i() + const { + return m_value; + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend simd operator*( + simd const& lhs, simd const& rhs) noexcept { + return simd(_mm512_mullo_epi32(static_cast<__m512i>(lhs), + static_cast<__m512i>(rhs))); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend simd operator+( + simd const& lhs, simd const& rhs) noexcept { + return simd( + _mm512_add_epi32(static_cast<__m512i>(lhs), static_cast<__m512i>(rhs))); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend simd operator-( + simd const& lhs, simd const& rhs) noexcept { + return simd( + _mm512_sub_epi32(static_cast<__m512i>(lhs), static_cast<__m512i>(rhs))); + } + + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend mask_type + operator<(simd const& lhs, simd const& rhs) noexcept { + return mask_type(_mm512_cmplt_epu32_mask(static_cast<__m512i>(lhs), + static_cast<__m512i>(rhs))); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend mask_type + operator>(simd const& lhs, simd const& rhs) noexcept { + return mask_type(_mm512_cmplt_epu32_mask(static_cast<__m512i>(rhs), + static_cast<__m512i>(lhs))); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend mask_type + operator<=(simd const& lhs, simd const& rhs) noexcept { + return mask_type(_mm512_cmple_epu32_mask(static_cast<__m512i>(lhs), + static_cast<__m512i>(rhs))); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend mask_type + operator>=(simd const& lhs, simd const& rhs) noexcept { + return mask_type(_mm512_cmple_epu32_mask(static_cast<__m512i>(rhs), + static_cast<__m512i>(lhs))); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend mask_type + operator==(simd const& lhs, simd const& rhs) noexcept { + return mask_type(_mm512_cmpeq_epu32_mask(static_cast<__m512i>(lhs), + static_cast<__m512i>(rhs))); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend mask_type + operator!=(simd const& lhs, simd const& rhs) noexcept { + return mask_type(_mm512_cmpneq_epu32_mask(static_cast<__m512i>(lhs), + static_cast<__m512i>(rhs))); + } + + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend simd operator>>( + simd const& lhs, int rhs) noexcept { + return simd(_mm512_srli_epi32(static_cast<__m512i>(lhs), rhs)); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend simd operator>>( + simd const& lhs, simd const& rhs) noexcept { + return simd(_mm512_srlv_epi32(static_cast<__m512i>(lhs), + static_cast<__m512i>(rhs))); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend simd operator<<( + simd const& lhs, int rhs) noexcept { + return simd(_mm512_slli_epi32(static_cast<__m512i>(lhs), rhs)); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend simd operator<<( + simd const& lhs, simd const& rhs) noexcept { + return simd(_mm512_sllv_epi32(static_cast<__m512i>(lhs), + static_cast<__m512i>(rhs))); + } +}; + +} // namespace Experimental + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION Experimental::simd< + std::uint32_t, Experimental::simd_abi::avx512_fixed_size<16>> +abs(Experimental::simd< + std::uint32_t, Experimental::simd_abi::avx512_fixed_size<16>> const& a) { + return a; +} + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION Experimental::simd< + float, Experimental::simd_abi::avx512_fixed_size<16>> +floor(Experimental::simd< + std::uint32_t, Experimental::simd_abi::avx512_fixed_size<16>> const& a) { + return Experimental::simd>( + _mm512_cvtepu32_ps(static_cast<__m512i>(a))); +} + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION Experimental::simd< + float, Experimental::simd_abi::avx512_fixed_size<16>> +ceil(Experimental::simd< + std::uint32_t, Experimental::simd_abi::avx512_fixed_size<16>> const& a) { + return Experimental::simd>( + _mm512_cvtepu32_ps(static_cast<__m512i>(a))); +} + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION Experimental::simd< + float, Experimental::simd_abi::avx512_fixed_size<16>> +round(Experimental::simd< + std::uint32_t, Experimental::simd_abi::avx512_fixed_size<16>> const& a) { + return Experimental::simd>( + _mm512_cvtepu32_ps(static_cast<__m512i>(a))); +} + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION Experimental::simd< + float, Experimental::simd_abi::avx512_fixed_size<16>> +trunc(Experimental::simd< + std::uint32_t, Experimental::simd_abi::avx512_fixed_size<16>> const& a) { + return Experimental::simd>( + _mm512_cvtepu32_ps(static_cast<__m512i>(a))); +} + +namespace Experimental { + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + simd> + condition( + simd_mask> const& a, + simd> const& b, + simd> const& c) { + return simd>( + _mm512_mask_blend_epi32(static_cast<__mmask16>(a), + static_cast<__m512i>(c), + static_cast<__m512i>(b))); +} + template <> class simd> { __m512i m_value; @@ -1716,6 +2534,95 @@ class where_expression>, } }; +template <> +class const_where_expression>, + simd>> { + public: + using abi_type = simd_abi::avx512_fixed_size<16>; + using value_type = simd; + using mask_type = simd_mask; + + protected: + value_type& m_value; + mask_type const& m_mask; + + public: + const_where_expression(mask_type const& mask_arg, value_type const& value_arg) + : m_value(const_cast(value_arg)), m_mask(mask_arg) {} + + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + void copy_to(float* mem, element_aligned_tag) const { + _mm512_mask_storeu_ps(mem, static_cast<__mmask16>(m_mask), + static_cast<__m512>(m_value)); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + void copy_to(float* mem, vector_aligned_tag) const { + _mm512_mask_store_ps(mem, static_cast<__mmask16>(m_mask), + static_cast<__m512>(m_value)); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + void scatter_to( + float* mem, + simd> const& index) const { + _mm512_mask_i32scatter_ps(mem, static_cast<__mmask16>(m_mask), + static_cast<__m512i>(index), + static_cast<__m512>(m_value), 4); + } + + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type const& + impl_get_value() const { + return m_value; + } + + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION mask_type const& + impl_get_mask() const { + return m_mask; + } +}; + +template <> +class where_expression>, + simd>> + : public const_where_expression< + simd_mask>, + simd>> { + public: + where_expression( + simd_mask> const& mask_arg, + simd>& value_arg) + : const_where_expression(mask_arg, value_arg) {} + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + void copy_from(float const* mem, element_aligned_tag) { + m_value = value_type(_mm512_mask_loadu_ps( + _mm512_set1_ps(0.0), static_cast<__mmask16>(m_mask), mem)); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + void copy_from(float const* mem, vector_aligned_tag) { + m_value = value_type(_mm512_mask_load_ps( + _mm512_set1_ps(0.0), static_cast<__mmask16>(m_mask), mem)); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + void gather_from( + float const* mem, + simd> const& index) { + m_value = value_type(_mm512_mask_i32gather_ps( + static_cast<__m512>(m_value), static_cast<__mmask16>(m_mask), + static_cast<__m512i>(index), mem, 4)); + } + template >>, + bool> = false> + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void operator=(U&& x) { + auto const x_as_value_type = + static_cast>>( + std::forward(x)); + m_value = simd>(_mm512_mask_blend_ps( + static_cast<__mmask16>(m_mask), static_cast<__m512>(m_value), + static_cast<__m512>(x_as_value_type))); + } +}; + template <> class const_where_expression< simd_mask>, @@ -1810,6 +2717,98 @@ class where_expression>, } }; +template <> +class const_where_expression< + simd_mask>, + simd>> { + public: + using abi_type = simd_abi::avx512_fixed_size<16>; + using value_type = simd; + using mask_type = simd_mask; + + protected: + value_type& m_value; + mask_type const& m_mask; + + public: + const_where_expression(mask_type const& mask_arg, value_type const& value_arg) + : m_value(const_cast(value_arg)), m_mask(mask_arg) {} + + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + void copy_to(std::int32_t* mem, element_aligned_tag) const { + _mm512_mask_storeu_epi32(mem, static_cast<__mmask16>(m_mask), + static_cast<__m512i>(m_value)); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + void copy_to(std::int32_t* mem, vector_aligned_tag) const { + _mm512_mask_store_epi32(mem, static_cast<__mmask16>(m_mask), + static_cast<__m512i>(m_value)); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + void scatter_to( + std::int32_t* mem, + simd> const& index) const { + _mm512_mask_i32scatter_epi32(mem, static_cast<__mmask16>(m_mask), + static_cast<__m512i>(index), + static_cast<__m512i>(m_value), 4); + } + + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type const& + impl_get_value() const { + return m_value; + } + + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION mask_type const& + impl_get_mask() const { + return m_mask; + } +}; + +template <> +class where_expression>, + simd>> + : public const_where_expression< + simd_mask>, + simd>> { + public: + where_expression( + simd_mask> const& mask_arg, + simd>& value_arg) + : const_where_expression(mask_arg, value_arg) {} + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + void copy_from(std::int32_t const* mem, element_aligned_tag) { + m_value = value_type(_mm512_mask_loadu_epi32( + _mm512_set1_epi32(0), static_cast<__mmask16>(m_mask), mem)); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + void copy_from(std::int32_t const* mem, vector_aligned_tag) { + m_value = value_type(_mm512_mask_load_epi32( + _mm512_set1_epi32(0), static_cast<__mmask16>(m_mask), mem)); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + void gather_from( + std::int32_t const* mem, + simd> const& index) { + m_value = value_type(_mm512_mask_i32gather_epi32( + static_cast<__m512i>(m_value), static_cast<__mmask16>(m_mask), + static_cast<__m512i>(index), mem, 4)); + } + template >>, + bool> = false> + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void operator=(U&& x) { + auto const x_as_value_type = + static_cast>>( + std::forward(x)); + m_value = simd>( + _mm512_mask_blend_epi32(static_cast<__mmask16>(m_mask), + static_cast<__m512i>(m_value), + static_cast<__m512i>(x_as_value_type))); + } +}; + template <> class const_where_expression< simd_mask>, @@ -1905,6 +2904,99 @@ class where_expression>, } }; +template <> +class const_where_expression< + simd_mask>, + simd>> { + public: + using abi_type = simd_abi::avx512_fixed_size<16>; + using value_type = simd; + using mask_type = simd_mask; + + protected: + value_type& m_value; + mask_type const& m_mask; + + public: + const_where_expression(mask_type const& mask_arg, value_type const& value_arg) + : m_value(const_cast(value_arg)), m_mask(mask_arg) {} + + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + void copy_to(std::uint32_t* mem, element_aligned_tag) const { + _mm512_mask_storeu_epi32(mem, static_cast<__mmask16>(m_mask), + static_cast<__m512i>(m_value)); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + void copy_to(std::uint32_t* mem, vector_aligned_tag) const { + _mm512_mask_store_epi32(mem, static_cast<__mmask16>(m_mask), + static_cast<__m512i>(m_value)); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + void scatter_to( + std::uint32_t* mem, + simd> const& index) const { + _mm512_mask_i32scatter_epi32(mem, static_cast<__mmask16>(m_mask), + static_cast<__m512i>(index), + static_cast<__m512i>(m_value), 4); + } + + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type const& + impl_get_value() const { + return m_value; + } + + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION mask_type const& + impl_get_mask() const { + return m_mask; + } +}; + +template <> +class where_expression< + simd_mask>, + simd>> + : public const_where_expression< + simd_mask>, + simd>> { + public: + where_expression( + simd_mask> const& mask_arg, + simd>& value_arg) + : const_where_expression(mask_arg, value_arg) {} + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + void copy_from(std::uint32_t const* mem, element_aligned_tag) { + m_value = value_type(_mm512_mask_loadu_epi32( + _mm512_set1_epi32(0), static_cast<__mmask16>(m_mask), mem)); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + void copy_from(std::uint32_t const* mem, vector_aligned_tag) { + m_value = value_type(_mm512_mask_load_epi32( + _mm512_set1_epi32(0), static_cast<__mmask16>(m_mask), mem)); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + void gather_from( + std::uint32_t const* mem, + simd> const& index) { + m_value = value_type(_mm512_mask_i32gather_epi32( + static_cast<__m512i>(m_value), static_cast<__mmask16>(m_mask), + static_cast<__m512i>(index), mem, 4)); + } + template >>, + bool> = false> + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void operator=(U&& x) { + auto const x_as_value_type = + static_cast>>( + std::forward(x)); + m_value = simd>( + _mm512_mask_blend_epi32(static_cast<__mmask16>(m_mask), + static_cast<__m512i>(m_value), + static_cast<__m512i>(x_as_value_type))); + } +}; + template <> class const_where_expression< simd_mask>, diff --git a/lib/kokkos/simd/src/Kokkos_SIMD_NEON.hpp b/lib/kokkos/simd/src/Kokkos_SIMD_NEON.hpp index efc81135d1..8cb0cc75fc 100644 --- a/lib/kokkos/simd/src/Kokkos_SIMD_NEON.hpp +++ b/lib/kokkos/simd/src/Kokkos_SIMD_NEON.hpp @@ -42,11 +42,11 @@ class neon_fixed_size {}; namespace Impl { -template +template class neon_mask; template -class neon_mask { +class neon_mask { uint64x2_t m_value; public: @@ -104,12 +104,13 @@ class neon_mask { } template KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION neon_mask( - neon_mask const& other) { + neon_mask const& other) { operator[](0) = bool(other[0]); operator[](1) = bool(other[1]); } template - KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION neon_mask(neon_mask const& other) + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION neon_mask( + neon_mask const& other) : neon_mask(static_cast(other)) {} KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION static constexpr std::size_t size() { return 2; @@ -158,7 +159,7 @@ class neon_mask { }; template -class neon_mask { +class neon_mask { uint32x2_t m_value; public: @@ -211,10 +212,12 @@ class neon_mask { m_value, 1); } template - KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION neon_mask(neon_mask const& other) + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION neon_mask( + neon_mask const& other) : m_value(vqmovn_u64(static_cast(other))) {} template - KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION neon_mask(neon_mask const& other) + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION neon_mask( + neon_mask const& other) : m_value(static_cast(other)) {} KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION static constexpr std::size_t size() { return 2; @@ -260,14 +263,125 @@ class neon_mask { } }; +template +class neon_mask { + uint32x4_t m_value; + + public: + class reference { + uint32x4_t& m_mask; + int m_lane; + + public: + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION reference(uint32x4_t& mask_arg, + int lane_arg) + : m_mask(mask_arg), m_lane(lane_arg) {} + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION reference + operator=(bool value) const { + switch (m_lane) { + case 0: + m_mask = vsetq_lane_u32(value ? 0xFFFFFFFFU : 0, m_mask, 0); + break; + case 1: + m_mask = vsetq_lane_u32(value ? 0xFFFFFFFFU : 0, m_mask, 1); + break; + case 2: + m_mask = vsetq_lane_u32(value ? 0xFFFFFFFFU : 0, m_mask, 2); + break; + case 3: + m_mask = vsetq_lane_u32(value ? 0xFFFFFFFFU : 0, m_mask, 3); + break; + } + return *this; + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION operator bool() const { + switch (m_lane) { + case 0: return vgetq_lane_u32(m_mask, 0) != 0; + case 1: return vgetq_lane_u32(m_mask, 1) != 0; + case 2: return vgetq_lane_u32(m_mask, 2) != 0; + case 3: return vgetq_lane_u32(m_mask, 3) != 0; + } + return false; + } + }; + using value_type = bool; + using abi_type = simd_abi::neon_fixed_size<4>; + using implementation_type = uint32x4_t; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION neon_mask() = default; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION explicit neon_mask(value_type value) + : m_value(vmovq_n_u32(value ? 0xFFFFFFFFU : 0)) {} + template >, + bool> = false> + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit neon_mask( + G&& gen) noexcept { + m_value = vsetq_lane_u32( + (gen(std::integral_constant()) ? 0xFFFFFFFFU : 0), + m_value, 0); + m_value = vsetq_lane_u32( + (gen(std::integral_constant()) ? 0xFFFFFFFFU : 0), + m_value, 1); + m_value = vsetq_lane_u32( + (gen(std::integral_constant()) ? 0xFFFFFFFFU : 0), + m_value, 2); + m_value = vsetq_lane_u32( + (gen(std::integral_constant()) ? 0xFFFFFFFFU : 0), + m_value, 3); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION static constexpr std::size_t size() { + return 4; + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit neon_mask( + uint32x4_t const& value_in) + : m_value(value_in) {} + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit operator uint32x4_t() + const { + return m_value; + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION reference operator[](std::size_t i) { + return reference(m_value, int(i)); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type + operator[](std::size_t i) const { + return static_cast( + reference(const_cast(m_value), int(i))); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION Derived + operator||(neon_mask const& other) const { + return Derived(vorrq_u32(m_value, other.m_value)); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION Derived + operator&&(neon_mask const& other) const { + return Derived(vandq_u32(m_value, other.m_value)); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION Derived operator!() const { + auto const true_value = static_cast(neon_mask(true)); + return Derived(veorq_u32(m_value, true_value)); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION bool operator==( + neon_mask const& other) const { + uint32x4_t const elementwise_equality = vceqq_u32(m_value, other.m_value); + uint64x2_t const overall_equality_neon = + vreinterpretq_u64_u32(elementwise_equality); + return (overall_equality_neon[0] == 0xFFFFFFFFFFFFFFFFULL) && + (overall_equality_neon[1] == 0xFFFFFFFFFFFFFFFFULL); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION bool operator!=( + neon_mask const& other) const { + return !operator==(other); + } +}; + } // namespace Impl template class simd_mask> : public Impl::neon_mask>, - sizeof(T) * 8> { + sizeof(T) * 8, 2> { using base_type = Impl::neon_mask>, - sizeof(T) * 8>; + sizeof(T) * 8, 2>; public: using implementation_type = typename base_type::implementation_type; @@ -291,6 +405,35 @@ class simd_mask> : base_type(gen) {} }; +template +class simd_mask> + : public Impl::neon_mask>, + sizeof(T) * 8, 4> { + using base_type = Impl::neon_mask>, + sizeof(T) * 8, 4>; + + public: + using implementation_type = typename base_type::implementation_type; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd_mask() = default; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION explicit simd_mask(bool value) + : base_type(value) {} + template + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd_mask( + simd_mask> const& other) + : base_type(other) {} + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit simd_mask( + implementation_type const& value) + : base_type(value) {} + template >, + bool> = false> + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit simd_mask( + G&& gen) noexcept + : base_type(gen) {} +}; + template <> class simd> { float64x2_t m_value; @@ -788,6 +931,256 @@ namespace Experimental { static_cast(c))); } +template <> +class simd> { + float32x4_t m_value; + + public: + using value_type = float; + using abi_type = simd_abi::neon_fixed_size<4>; + using mask_type = simd_mask; + class reference { + float32x4_t& m_value; + int m_lane; + + public: + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION reference(float32x4_t& value_arg, + int lane_arg) + : m_value(value_arg), m_lane(lane_arg) {} + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION reference + operator=(float value) const { + switch (m_lane) { + case 0: m_value = vsetq_lane_f32(value, m_value, 0); break; + case 1: m_value = vsetq_lane_f32(value, m_value, 1); break; + case 2: m_value = vsetq_lane_f32(value, m_value, 2); break; + case 3: m_value = vsetq_lane_f32(value, m_value, 3); break; + } + return *this; + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION operator float() const { + switch (m_lane) { + case 0: return vgetq_lane_f32(m_value, 0); + case 1: return vgetq_lane_f32(m_value, 1); + case 2: return vgetq_lane_f32(m_value, 2); + case 3: return vgetq_lane_f32(m_value, 3); + } + return 0; + } + }; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd() = default; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd(simd const&) = default; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd(simd&&) = default; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd& operator=(simd const&) = default; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd& operator=(simd&&) = default; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION static constexpr std::size_t size() { + return 4; + } + template , + bool> = false> + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd(U&& value) + : m_value(vmovq_n_f32(value_type(value))) {} + template >, + bool> = false> + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd(G&& gen) { + m_value = vsetq_lane_f32(gen(std::integral_constant()), + m_value, 0); + m_value = vsetq_lane_f32(gen(std::integral_constant()), + m_value, 1); + m_value = vsetq_lane_f32(gen(std::integral_constant()), + m_value, 2); + m_value = vsetq_lane_f32(gen(std::integral_constant()), + m_value, 3); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit simd( + float32x4_t const& value_in) + : m_value(value_in) {} + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION reference operator[](std::size_t i) { + return reference(m_value, int(i)); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type + operator[](std::size_t i) const { + return reference(const_cast(this)->m_value, int(i)); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr, + element_aligned_tag) { + m_value = vld1q_f32(ptr); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr, + vector_aligned_tag) { + m_value = vld1q_f32(ptr); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to( + value_type* ptr, element_aligned_tag) const { + vst1q_f32(ptr, m_value); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(value_type* ptr, + vector_aligned_tag) const { + vst1q_f32(ptr, m_value); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit + operator float32x4_t() const { + return m_value; + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd operator-() const + noexcept { + return simd(vnegq_f32(m_value)); + } + + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend simd operator*( + simd const& lhs, simd const& rhs) noexcept { + return simd(vmulq_f32(lhs.m_value, rhs.m_value)); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend simd operator/( + simd const& lhs, simd const& rhs) noexcept { + return simd(vdivq_f32(lhs.m_value, rhs.m_value)); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend simd operator+( + simd const& lhs, simd const& rhs) noexcept { + return simd(vaddq_f32(lhs.m_value, rhs.m_value)); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend simd operator-( + simd const& lhs, simd const& rhs) noexcept { + return simd(vsubq_f32(lhs.m_value, rhs.m_value)); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend mask_type + operator<(simd const& lhs, simd const& rhs) noexcept { + return mask_type(vcltq_f32(lhs.m_value, rhs.m_value)); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend mask_type + operator>(simd const& lhs, simd const& rhs) noexcept { + return mask_type(vcgtq_f32(lhs.m_value, rhs.m_value)); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend mask_type + operator<=(simd const& lhs, simd const& rhs) noexcept { + return mask_type(vcleq_f32(lhs.m_value, rhs.m_value)); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend mask_type + operator>=(simd const& lhs, simd const& rhs) noexcept { + return mask_type(vcgeq_f32(lhs.m_value, rhs.m_value)); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend mask_type + operator==(simd const& lhs, simd const& rhs) noexcept { + return mask_type(vceqq_f32(lhs.m_value, rhs.m_value)); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend mask_type + operator!=(simd const& lhs, simd const& rhs) noexcept { + return !(lhs == rhs); + } +}; + +} // namespace Experimental + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + Experimental::simd> + abs(Experimental::simd< + float, Experimental::simd_abi::neon_fixed_size<4>> const& a) { + return Experimental::simd>( + vabsq_f32(static_cast(a))); +} + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + Experimental::simd> + floor(Experimental::simd< + float, Experimental::simd_abi::neon_fixed_size<4>> const& a) { + return Experimental::simd>( + vrndmq_f32(static_cast(a))); +} + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + Experimental::simd> + ceil(Experimental::simd< + float, Experimental::simd_abi::neon_fixed_size<4>> const& a) { + return Experimental::simd>( + vrndpq_f32(static_cast(a))); +} + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + Experimental::simd> + round(Experimental::simd< + float, Experimental::simd_abi::neon_fixed_size<4>> const& a) { + return Experimental::simd>( + vrndxq_f32(static_cast(a))); +} + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + Experimental::simd> + trunc(Experimental::simd< + float, Experimental::simd_abi::neon_fixed_size<4>> const& a) { + return Experimental::simd>( + vrndq_f32(static_cast(a))); +} + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION Experimental::simd< + float, Experimental::simd_abi::neon_fixed_size<4>> +copysign( + Experimental::simd> const& + a, + Experimental::simd> const& + b) { + uint32x4_t const sign_mask = vreinterpretq_u32_f32(vmovq_n_f32(-0.0)); + return Experimental::simd>( + vreinterpretq_f32_u32(vorrq_u32( + vreinterpretq_u32_f32(static_cast(abs(a))), + vandq_u32(sign_mask, + vreinterpretq_u32_f32(static_cast(b)))))); +} + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + Experimental::simd> + sqrt(Experimental::simd< + float, Experimental::simd_abi::neon_fixed_size<4>> const& a) { + return Experimental::simd>( + vsqrtq_f32(static_cast(a))); +} + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION Experimental::simd< + float, Experimental::simd_abi::neon_fixed_size<4>> +fma(Experimental::simd> const& + a, + Experimental::simd> const& + b, + Experimental::simd> const& + c) { + return Experimental::simd>( + vfmaq_f32(static_cast(c), static_cast(b), + static_cast(a))); +} + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION Experimental::simd< + float, Experimental::simd_abi::neon_fixed_size<4>> +max(Experimental::simd> const& + a, + Experimental::simd> const& + b) { + return Experimental::simd>( + vmaxq_f32(static_cast(a), static_cast(b))); +} + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION Experimental::simd< + float, Experimental::simd_abi::neon_fixed_size<4>> +min(Experimental::simd> const& + a, + Experimental::simd> const& + b) { + return Experimental::simd>( + vminq_f32(static_cast(a), static_cast(b))); +} + +namespace Experimental { + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + simd> + condition(simd_mask> const& a, + simd> const& b, + simd> const& c) { + return simd>( + vbslq_f32(static_cast(a), static_cast(b), + static_cast(c))); +} + template <> class simd> { int32x2_t m_value; @@ -1000,6 +1393,226 @@ namespace Experimental { static_cast(c))); } +template <> +class simd> { + int32x4_t m_value; + + public: + using value_type = std::int32_t; + using abi_type = simd_abi::neon_fixed_size<4>; + using mask_type = simd_mask; + class reference { + int32x4_t& m_value; + int m_lane; + + public: + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION reference(int32x4_t& value_arg, + int lane_arg) + : m_value(value_arg), m_lane(lane_arg) {} + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION reference + operator=(std::int32_t value) const { + switch (m_lane) { + case 0: m_value = vsetq_lane_s32(value, m_value, 0); break; + case 1: m_value = vsetq_lane_s32(value, m_value, 1); break; + case 2: m_value = vsetq_lane_s32(value, m_value, 2); break; + case 3: m_value = vsetq_lane_s32(value, m_value, 3); break; + } + return *this; + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION operator std::int32_t() const { + switch (m_lane) { + case 0: return vgetq_lane_s32(m_value, 0); + case 1: return vgetq_lane_s32(m_value, 1); + case 2: return vgetq_lane_s32(m_value, 2); + case 3: return vgetq_lane_s32(m_value, 3); + } + return 0; + } + }; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd() = default; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd(simd const&) = default; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd(simd&&) = default; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd& operator=(simd const&) = default; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd& operator=(simd&&) = default; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION static constexpr std::size_t size() { + return 4; + } + template , + bool> = false> + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd(U&& value) + : m_value(vmovq_n_s32(value_type(value))) {} + template >, + bool> = false> + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit simd( + G&& gen) noexcept { + m_value = vsetq_lane_s32(gen(std::integral_constant()), + m_value, 0); + m_value = vsetq_lane_s32(gen(std::integral_constant()), + m_value, 1); + m_value = vsetq_lane_s32(gen(std::integral_constant()), + m_value, 2); + m_value = vsetq_lane_s32(gen(std::integral_constant()), + m_value, 3); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit simd( + int32x4_t const& value_in) + : m_value(value_in) {} + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION explicit simd( + simd const& other); + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION reference operator[](std::size_t i) { + return reference(m_value, int(i)); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type + operator[](std::size_t i) const { + return reference(const_cast(this)->m_value, int(i)); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr, + element_aligned_tag) { + m_value = vld1q_s32(ptr); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_from(value_type const* ptr, + vector_aligned_tag) { + m_value = vld1q_s32(ptr); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to( + value_type* ptr, element_aligned_tag) const { + vst1q_s32(ptr, m_value); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void copy_to(value_type* ptr, + vector_aligned_tag) const { + vst1q_s32(ptr, m_value); + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION constexpr explicit operator int32x4_t() + const { + return m_value; + } + + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd operator-() const + noexcept { + return simd(vnegq_s32(m_value)); + } + + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend simd operator-( + simd const& lhs, simd const& rhs) noexcept { + return simd( + vsubq_s32(static_cast(lhs), static_cast(rhs))); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend simd operator+( + simd const& lhs, simd const& rhs) noexcept { + return simd( + vaddq_s32(static_cast(lhs), static_cast(rhs))); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend simd operator*( + simd const& lhs, simd const& rhs) noexcept { + return simd( + vmulq_s32(static_cast(lhs), static_cast(rhs))); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend mask_type + operator==(simd const& lhs, simd const& rhs) noexcept { + return mask_type( + vceqq_s32(static_cast(lhs), static_cast(rhs))); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend mask_type + operator>(simd const& lhs, simd const& rhs) noexcept { + return mask_type( + vcgtq_s32(static_cast(lhs), static_cast(rhs))); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend mask_type + operator<(simd const& lhs, simd const& rhs) noexcept { + return mask_type( + vcltq_s32(static_cast(lhs), static_cast(rhs))); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend mask_type + operator<=(simd const& lhs, simd const& rhs) noexcept { + return mask_type( + vcleq_s32(static_cast(lhs), static_cast(rhs))); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend mask_type + operator>=(simd const& lhs, simd const& rhs) noexcept { + return mask_type( + vcgeq_s32(static_cast(lhs), static_cast(rhs))); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend mask_type + operator!=(simd const& lhs, simd const& rhs) noexcept { + return !(lhs == rhs); + } + + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend simd operator>>( + simd const& lhs, int rhs) noexcept { + return simd(vshlq_s32(static_cast(lhs), + vnegq_s32(vmovq_n_s32(std::int32_t(rhs))))); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend simd operator>>( + simd const& lhs, simd const& rhs) noexcept { + return simd(vshlq_s32(static_cast(lhs), + vnegq_s32(static_cast(rhs)))); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend simd operator<<( + simd const& lhs, int rhs) noexcept { + return simd( + vshlq_s32(static_cast(lhs), vmovq_n_s32(std::int32_t(rhs)))); + } + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION friend simd operator<<( + simd const& lhs, simd const& rhs) noexcept { + return simd( + vshlq_s32(static_cast(lhs), static_cast(rhs))); + } +}; + +} // namespace Experimental + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + Experimental::simd> + abs(Experimental::simd< + std::int32_t, Experimental::simd_abi::neon_fixed_size<4>> const& a) { + return Experimental::simd>( + vabsq_s32(static_cast(a))); +} + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + Experimental::simd> + floor(Experimental::simd< + std::int32_t, Experimental::simd_abi::neon_fixed_size<4>> const& a) { + return a; +} + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + Experimental::simd> + ceil(Experimental::simd< + std::int32_t, Experimental::simd_abi::neon_fixed_size<4>> const& a) { + return a; +} + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + Experimental::simd> + round(Experimental::simd< + std::int32_t, Experimental::simd_abi::neon_fixed_size<4>> const& a) { + return a; +} + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + Experimental::simd> + trunc(Experimental::simd< + std::int32_t, Experimental::simd_abi::neon_fixed_size<4>> const& a) { + return a; +} + +namespace Experimental { + +[[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + simd> + condition(simd_mask> const& a, + simd> const& b, + simd> const& c) { + return simd>( + vbslq_s32(static_cast(a), static_cast(b), + static_cast(c))); +} + template <> class simd> { int64x2_t m_value; @@ -1593,6 +2206,106 @@ class where_expression>, } }; +template <> +class const_where_expression>, + simd>> { + public: + using abi_type = simd_abi::neon_fixed_size<4>; + using value_type = simd; + using mask_type = simd_mask; + + protected: + value_type& m_value; + mask_type const& m_mask; + + public: + const_where_expression(mask_type const& mask_arg, value_type const& value_arg) + : m_value(const_cast(value_arg)), m_mask(mask_arg) {} + + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + void copy_to(float* mem, element_aligned_tag) const { + if (m_mask[0]) mem[0] = m_value[0]; + if (m_mask[1]) mem[1] = m_value[1]; + if (m_mask[2]) mem[2] = m_value[2]; + if (m_mask[3]) mem[3] = m_value[3]; + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + void copy_to(float* mem, vector_aligned_tag) const { + if (m_mask[0]) mem[0] = m_value[0]; + if (m_mask[1]) mem[1] = m_value[1]; + if (m_mask[2]) mem[2] = m_value[2]; + if (m_mask[3]) mem[3] = m_value[3]; + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + void scatter_to( + float* mem, + simd> const& index) const { + if (m_mask[0]) mem[index[0]] = m_value[0]; + if (m_mask[1]) mem[index[1]] = m_value[1]; + if (m_mask[2]) mem[index[2]] = m_value[2]; + if (m_mask[3]) mem[index[3]] = m_value[3]; + } + + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type const& + impl_get_value() const { + return m_value; + } + + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION mask_type const& + impl_get_mask() const { + return m_mask; + } +}; + +template <> +class where_expression>, + simd>> + : public const_where_expression< + simd_mask>, + simd>> { + public: + where_expression( + simd_mask> const& mask_arg, + simd>& value_arg) + : const_where_expression(mask_arg, value_arg) {} + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + void copy_from(float const* mem, element_aligned_tag) { + if (m_mask[0]) m_value[0] = mem[0]; + if (m_mask[1]) m_value[1] = mem[1]; + if (m_mask[2]) m_value[2] = mem[2]; + if (m_mask[3]) m_value[3] = mem[3]; + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + void copy_from(float const* mem, vector_aligned_tag) { + if (m_mask[0]) m_value[0] = mem[0]; + if (m_mask[1]) m_value[1] = mem[1]; + if (m_mask[2]) m_value[2] = mem[2]; + if (m_mask[3]) m_value[3] = mem[3]; + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + void gather_from( + float const* mem, + simd> const& index) { + if (m_mask[0]) m_value[0] = mem[index[0]]; + if (m_mask[1]) m_value[1] = mem[index[1]]; + if (m_mask[2]) m_value[2] = mem[index[2]]; + if (m_mask[3]) m_value[3] = mem[index[3]]; + } + template >>, + bool> = false> + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void operator=(U&& x) { + auto const x_as_value_type = + static_cast>>( + std::forward(x)); + m_value = static_cast>>( + vbslq_f32(static_cast(m_mask), + static_cast(x_as_value_type), + static_cast(m_value))); + } +}; + template <> class const_where_expression< simd_mask>, @@ -1686,6 +2399,108 @@ class where_expression>, } }; +template <> +class const_where_expression< + simd_mask>, + simd>> { + public: + using abi_type = simd_abi::neon_fixed_size<4>; + using value_type = simd; + using mask_type = simd_mask; + + protected: + value_type& m_value; + mask_type const& m_mask; + + public: + const_where_expression(mask_type const& mask_arg, value_type const& value_arg) + : m_value(const_cast(value_arg)), m_mask(mask_arg) {} + + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + void copy_to(std::int32_t* mem, element_aligned_tag) const { + if (m_mask[0]) mem[0] = m_value[0]; + if (m_mask[1]) mem[1] = m_value[1]; + if (m_mask[2]) mem[2] = m_value[2]; + if (m_mask[3]) mem[3] = m_value[3]; + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + void copy_to(std::int32_t* mem, vector_aligned_tag) const { + if (m_mask[0]) mem[0] = m_value[0]; + if (m_mask[1]) mem[1] = m_value[1]; + if (m_mask[2]) mem[2] = m_value[2]; + if (m_mask[3]) mem[3] = m_value[3]; + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + void scatter_to( + std::int32_t* mem, + simd> const& index) const { + if (m_mask[0]) mem[index[0]] = m_value[0]; + if (m_mask[1]) mem[index[1]] = m_value[1]; + if (m_mask[2]) mem[index[2]] = m_value[2]; + if (m_mask[3]) mem[index[3]] = m_value[3]; + } + + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION value_type const& + impl_get_value() const { + return m_value; + } + + [[nodiscard]] KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION mask_type const& + impl_get_mask() const { + return m_mask; + } +}; + +template <> +class where_expression>, + simd>> + : public const_where_expression< + simd_mask>, + simd>> { + public: + where_expression( + simd_mask> const& mask_arg, + simd>& value_arg) + : const_where_expression(mask_arg, value_arg) {} + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + void copy_from(std::int32_t const* mem, element_aligned_tag) { + if (m_mask[0]) m_value[0] = mem[0]; + if (m_mask[1]) m_value[1] = mem[1]; + if (m_mask[2]) m_value[2] = mem[2]; + if (m_mask[3]) m_value[3] = mem[3]; + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + void copy_from(std::int32_t const* mem, vector_aligned_tag) { + if (m_mask[0]) m_value[0] = mem[0]; + if (m_mask[1]) m_value[1] = mem[1]; + if (m_mask[2]) m_value[2] = mem[2]; + if (m_mask[3]) m_value[3] = mem[3]; + } + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION + void gather_from( + std::int32_t const* mem, + simd> const& index) { + if (m_mask[0]) m_value[0] = mem[index[0]]; + if (m_mask[1]) m_value[1] = mem[index[1]]; + if (m_mask[2]) m_value[2] = mem[index[2]]; + if (m_mask[3]) m_value[3] = mem[index[3]]; + } + template < + class U, + std::enable_if_t< + std::is_convertible_v>>, + bool> = false> + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION void operator=(U&& x) { + auto const x_as_value_type = + static_cast>>( + std::forward(x)); + m_value = static_cast>>( + vbslq_s32(static_cast(m_mask), + static_cast(x_as_value_type), + static_cast(m_value))); + } +}; + template <> class const_where_expression< simd_mask>, diff --git a/lib/kokkos/simd/unit_tests/CMakeLists.txt b/lib/kokkos/simd/unit_tests/CMakeLists.txt index 75d557e8b5..109effc710 100644 --- a/lib/kokkos/simd/unit_tests/CMakeLists.txt +++ b/lib/kokkos/simd/unit_tests/CMakeLists.txt @@ -1,7 +1,9 @@ KOKKOS_INCLUDE_DIRECTORIES(${KOKKOS_SOURCE_DIR}/simd/unit_tests/include) -KOKKOS_ADD_EXECUTABLE_AND_TEST( - UnitTest_SIMD - SOURCES - UnitTestMain.cpp - TestSIMD.cpp) +IF((NOT (Kokkos_ENABLE_CUDA AND WIN32))) + KOKKOS_ADD_EXECUTABLE_AND_TEST( + UnitTest_SIMD + SOURCES + UnitTestMain.cpp + TestSIMD.cpp) +ENDIF() diff --git a/lib/kokkos/simd/unit_tests/include/SIMDTesting_Ops.hpp b/lib/kokkos/simd/unit_tests/include/SIMDTesting_Ops.hpp index c587ccf304..74141f2531 100644 --- a/lib/kokkos/simd/unit_tests/include/SIMDTesting_Ops.hpp +++ b/lib/kokkos/simd/unit_tests/include/SIMDTesting_Ops.hpp @@ -81,7 +81,9 @@ class absolutes { auto on_host(T const& a) const { if constexpr (std::is_signed_v) { #if defined(KOKKOS_ENABLE_DEPRECATED_CODE_4) + KOKKOS_IMPL_DISABLE_DEPRECATED_WARNINGS_PUSH() return Kokkos::Experimental::abs(a); + KOKKOS_IMPL_DISABLE_DEPRECATED_WARNINGS_POP() #else return Kokkos::abs(a); #endif diff --git a/lib/kokkos/simd/unit_tests/include/SIMDTesting_Utilities.hpp b/lib/kokkos/simd/unit_tests/include/SIMDTesting_Utilities.hpp index d36e1e5afc..9719855f0f 100644 --- a/lib/kokkos/simd/unit_tests/include/SIMDTesting_Utilities.hpp +++ b/lib/kokkos/simd/unit_tests/include/SIMDTesting_Utilities.hpp @@ -135,8 +135,8 @@ class load_masked { for (std::size_t i = 0; i < n; ++i) { mask[i] = true; } + result = T(0); where(mask, result).copy_from(mem, Kokkos::Experimental::simd_flag_default); - where(!mask, result) = 0; return true; } template @@ -181,4 +181,14 @@ class load_as_scalars { } }; +// Simple check to loosely test that T is a complete type. +// Some capabilities are only defined for specific data type and abi pairs (i.e. +// extended vector width); this is used to exclude pairs that +// are not defined from being tested. +template +constexpr bool is_type_v = false; + +template +constexpr bool is_type_v = true; + #endif diff --git a/lib/kokkos/simd/unit_tests/include/TestSIMD_Condition.hpp b/lib/kokkos/simd/unit_tests/include/TestSIMD_Condition.hpp index f8d8cc70fa..bf22cf3352 100644 --- a/lib/kokkos/simd/unit_tests/include/TestSIMD_Condition.hpp +++ b/lib/kokkos/simd/unit_tests/include/TestSIMD_Condition.hpp @@ -22,21 +22,23 @@ template inline void host_check_condition() { - using simd_type = typename Kokkos::Experimental::simd; - using mask_type = typename simd_type::mask_type; + if constexpr (is_type_v>) { + using simd_type = typename Kokkos::Experimental::simd; + using mask_type = typename simd_type::mask_type; - auto condition_op = [](mask_type const& mask, simd_type const& a, - simd_type const& b) { - return Kokkos::Experimental::condition(mask, a, b); - }; + auto condition_op = [](mask_type const& mask, simd_type const& a, + simd_type const& b) { + return Kokkos::Experimental::condition(mask, a, b); + }; - simd_type value_a(16); - simd_type value_b(20); + simd_type value_a(16); + simd_type value_b(20); - auto condition_result = condition_op(mask_type(false), value_a, value_b); - EXPECT_TRUE(all_of(condition_result == value_b)); - condition_result = condition_op(mask_type(true), value_a, value_b); - EXPECT_TRUE(all_of(condition_result == value_a)); + auto condition_result = condition_op(mask_type(false), value_a, value_b); + EXPECT_TRUE(all_of(condition_result == value_b)); + condition_result = condition_op(mask_type(true), value_a, value_b); + EXPECT_TRUE(all_of(condition_result == value_a)); + } } template @@ -54,22 +56,24 @@ inline void host_check_condition_all_abis( template KOKKOS_INLINE_FUNCTION void device_check_condition() { - using simd_type = typename Kokkos::Experimental::simd; - using mask_type = typename simd_type::mask_type; - kokkos_checker checker; + if constexpr (is_type_v>) { + using simd_type = typename Kokkos::Experimental::simd; + using mask_type = typename simd_type::mask_type; + kokkos_checker checker; - auto condition_op = [](mask_type const& mask, simd_type const& a, - simd_type const& b) { - return Kokkos::Experimental::condition(mask, a, b); - }; + auto condition_op = [](mask_type const& mask, simd_type const& a, + simd_type const& b) { + return Kokkos::Experimental::condition(mask, a, b); + }; - simd_type value_a(16); - simd_type value_b(20); + simd_type value_a(16); + simd_type value_b(20); - auto condition_result = condition_op(mask_type(false), value_a, value_b); - checker.truth(all_of(condition_result == value_b)); - condition_result = condition_op(mask_type(true), value_a, value_b); - checker.truth(all_of(condition_result == value_a)); + auto condition_result = condition_op(mask_type(false), value_a, value_b); + checker.truth(all_of(condition_result == value_b)); + condition_result = condition_op(mask_type(true), value_a, value_b); + checker.truth(all_of(condition_result == value_a)); + } } template diff --git a/lib/kokkos/simd/unit_tests/include/TestSIMD_Conversions.hpp b/lib/kokkos/simd/unit_tests/include/TestSIMD_Conversions.hpp index b98871bbab..20b0729762 100644 --- a/lib/kokkos/simd/unit_tests/include/TestSIMD_Conversions.hpp +++ b/lib/kokkos/simd/unit_tests/include/TestSIMD_Conversions.hpp @@ -22,40 +22,42 @@ template inline void host_check_conversions() { - { - auto a = Kokkos::Experimental::simd(1); - auto b = Kokkos::Experimental::simd(a); - EXPECT_TRUE(all_of(b == decltype(b)(1))); - } - { - auto a = Kokkos::Experimental::simd(1); - auto b = Kokkos::Experimental::simd(a); - EXPECT_TRUE(all_of(b == decltype(b)(1))); - } - { - auto a = Kokkos::Experimental::simd(1); - auto b = Kokkos::Experimental::simd(a); - EXPECT_TRUE(all_of(b == decltype(b)(1))); - } - { - auto a = Kokkos::Experimental::simd_mask(true); - auto b = Kokkos::Experimental::simd_mask(a); - EXPECT_TRUE(b == decltype(b)(true)); - } - { - auto a = Kokkos::Experimental::simd_mask(true); - auto b = Kokkos::Experimental::simd_mask(a); - EXPECT_TRUE(b == decltype(b)(true)); - } - { - auto a = Kokkos::Experimental::simd_mask(true); - auto b = Kokkos::Experimental::simd_mask(a); - EXPECT_TRUE(b == decltype(b)(true)); - } - { - auto a = Kokkos::Experimental::simd_mask(true); - auto b = Kokkos::Experimental::simd_mask(a); - EXPECT_TRUE(b == decltype(b)(true)); + if constexpr (is_type_v>) { + { + auto a = Kokkos::Experimental::simd(1); + auto b = Kokkos::Experimental::simd(a); + EXPECT_TRUE(all_of(b == decltype(b)(1))); + } + { + auto a = Kokkos::Experimental::simd(1); + auto b = Kokkos::Experimental::simd(a); + EXPECT_TRUE(all_of(b == decltype(b)(1))); + } + { + auto a = Kokkos::Experimental::simd(1); + auto b = Kokkos::Experimental::simd(a); + EXPECT_TRUE(all_of(b == decltype(b)(1))); + } + { + auto a = Kokkos::Experimental::simd_mask(true); + auto b = Kokkos::Experimental::simd_mask(a); + EXPECT_TRUE(b == decltype(b)(true)); + } + { + auto a = Kokkos::Experimental::simd_mask(true); + auto b = Kokkos::Experimental::simd_mask(a); + EXPECT_TRUE(b == decltype(b)(true)); + } + { + auto a = Kokkos::Experimental::simd_mask(true); + auto b = Kokkos::Experimental::simd_mask(a); + EXPECT_TRUE(b == decltype(b)(true)); + } + { + auto a = Kokkos::Experimental::simd_mask(true); + auto b = Kokkos::Experimental::simd_mask(a); + EXPECT_TRUE(b == decltype(b)(true)); + } } } @@ -67,41 +69,43 @@ inline void host_check_conversions_all_abis( template KOKKOS_INLINE_FUNCTION void device_check_conversions() { - kokkos_checker checker; - { - auto a = Kokkos::Experimental::simd(1); - auto b = Kokkos::Experimental::simd(a); - checker.truth(all_of(b == decltype(b)(1))); - } - { - auto a = Kokkos::Experimental::simd(1); - auto b = Kokkos::Experimental::simd(a); - checker.truth(all_of(b == decltype(b)(1))); - } - { - auto a = Kokkos::Experimental::simd(1); - auto b = Kokkos::Experimental::simd(a); - checker.truth(all_of(b == decltype(b)(1))); - } - { - auto a = Kokkos::Experimental::simd_mask(true); - auto b = Kokkos::Experimental::simd_mask(a); - checker.truth(b == decltype(b)(true)); - } - { - auto a = Kokkos::Experimental::simd_mask(true); - auto b = Kokkos::Experimental::simd_mask(a); - checker.truth(b == decltype(b)(true)); - } - { - auto a = Kokkos::Experimental::simd_mask(true); - auto b = Kokkos::Experimental::simd_mask(a); - checker.truth(b == decltype(b)(true)); - } - { - auto a = Kokkos::Experimental::simd_mask(true); - auto b = Kokkos::Experimental::simd_mask(a); - checker.truth(b == decltype(b)(true)); + if constexpr (is_type_v>) { + kokkos_checker checker; + { + auto a = Kokkos::Experimental::simd(1); + auto b = Kokkos::Experimental::simd(a); + checker.truth(all_of(b == decltype(b)(1))); + } + { + auto a = Kokkos::Experimental::simd(1); + auto b = Kokkos::Experimental::simd(a); + checker.truth(all_of(b == decltype(b)(1))); + } + { + auto a = Kokkos::Experimental::simd(1); + auto b = Kokkos::Experimental::simd(a); + checker.truth(all_of(b == decltype(b)(1))); + } + { + auto a = Kokkos::Experimental::simd_mask(true); + auto b = Kokkos::Experimental::simd_mask(a); + checker.truth(b == decltype(b)(true)); + } + { + auto a = Kokkos::Experimental::simd_mask(true); + auto b = Kokkos::Experimental::simd_mask(a); + checker.truth(b == decltype(b)(true)); + } + { + auto a = Kokkos::Experimental::simd_mask(true); + auto b = Kokkos::Experimental::simd_mask(a); + checker.truth(b == decltype(b)(true)); + } + { + auto a = Kokkos::Experimental::simd_mask(true); + auto b = Kokkos::Experimental::simd_mask(a); + checker.truth(b == decltype(b)(true)); + } } } diff --git a/lib/kokkos/simd/unit_tests/include/TestSIMD_GeneratorCtors.hpp b/lib/kokkos/simd/unit_tests/include/TestSIMD_GeneratorCtors.hpp index 23e3826c75..1a61fd9cbb 100644 --- a/lib/kokkos/simd/unit_tests/include/TestSIMD_GeneratorCtors.hpp +++ b/lib/kokkos/simd/unit_tests/include/TestSIMD_GeneratorCtors.hpp @@ -22,49 +22,51 @@ template inline void host_check_gen_ctor() { - using simd_type = Kokkos::Experimental::simd; - using mask_type = typename simd_type::mask_type; - constexpr std::size_t lanes = simd_type::size(); + if constexpr (is_type_v>) { + using simd_type = Kokkos::Experimental::simd; + using mask_type = typename simd_type::mask_type; + constexpr std::size_t lanes = simd_type::size(); - DataType init[lanes]; - DataType expected[lanes]; - mask_type init_mask(false); + DataType init[lanes]; + DataType expected[lanes]; + mask_type init_mask(false); - for (std::size_t i = 0; i < lanes; ++i) { - if (i % 3 == 0) init_mask[i] = true; - init[i] = 7; - expected[i] = (init_mask[i]) ? init[i] * 9 : init[i]; - } + for (std::size_t i = 0; i < lanes; ++i) { + if (i % 3 == 0) init_mask[i] = true; + init[i] = 7; + expected[i] = (init_mask[i]) ? init[i] * 9 : init[i]; + } - simd_type rhs; - rhs.copy_from(init, Kokkos::Experimental::simd_flag_default); + simd_type rhs; + rhs.copy_from(init, Kokkos::Experimental::simd_flag_default); - simd_type blend; - blend.copy_from(expected, Kokkos::Experimental::simd_flag_default); + simd_type blend; + blend.copy_from(expected, Kokkos::Experimental::simd_flag_default); #if !(defined(KOKKOS_ENABLE_CUDA) && defined(KOKKOS_COMPILER_MSVC)) - if constexpr (std::is_same_v) { - simd_type basic(KOKKOS_LAMBDA(std::size_t i) { return init[i]; }); - host_check_equality(basic, rhs, lanes); + if constexpr (std::is_same_v) { + simd_type basic(KOKKOS_LAMBDA(std::size_t i) { return init[i]; }); + host_check_equality(basic, rhs, lanes); - simd_type lhs(KOKKOS_LAMBDA(std::size_t i) { return init[i] * 9; }); - mask_type mask(KOKKOS_LAMBDA(std::size_t i) { return init_mask[i]; }); - simd_type result( - KOKKOS_LAMBDA(std::size_t i) { return (mask[i]) ? lhs[i] : rhs[i]; }); + simd_type lhs(KOKKOS_LAMBDA(std::size_t i) { return init[i] * 9; }); + mask_type mask(KOKKOS_LAMBDA(std::size_t i) { return init_mask[i]; }); + simd_type result( + KOKKOS_LAMBDA(std::size_t i) { return (mask[i]) ? lhs[i] : rhs[i]; }); - host_check_equality(blend, result, lanes); - } else { - simd_type basic([=](std::size_t i) { return init[i]; }); - host_check_equality(basic, rhs, lanes); + host_check_equality(blend, result, lanes); + } else { + simd_type basic([=](std::size_t i) { return init[i]; }); + host_check_equality(basic, rhs, lanes); - simd_type lhs([=](std::size_t i) { return init[i] * 9; }); - mask_type mask([=](std::size_t i) { return init_mask[i]; }); - simd_type result( - [=](std::size_t i) { return (mask[i]) ? lhs[i] : rhs[i]; }); + simd_type lhs([=](std::size_t i) { return init[i] * 9; }); + mask_type mask([=](std::size_t i) { return init_mask[i]; }); + simd_type result( + [=](std::size_t i) { return (mask[i]) ? lhs[i] : rhs[i]; }); - host_check_equality(blend, result, lanes); - } + host_check_equality(blend, result, lanes); + } #endif + } } template @@ -82,32 +84,34 @@ inline void host_check_gen_ctors_all_abis( template KOKKOS_INLINE_FUNCTION void device_check_gen_ctor() { - using simd_type = Kokkos::Experimental::simd; - using mask_type = typename simd_type::mask_type; - constexpr std::size_t lanes = simd_type::size(); + if constexpr (is_type_v>) { + using simd_type = Kokkos::Experimental::simd; + using mask_type = typename simd_type::mask_type; + constexpr std::size_t lanes = simd_type::size(); - DataType init[lanes]; - DataType expected[lanes]; - mask_type mask(false); + DataType init[lanes]; + DataType expected[lanes]; + mask_type mask(false); - for (std::size_t i = 0; i < lanes; ++i) { - if (i % 3 == 0) mask[i] = true; - init[i] = 7; - expected[i] = (mask[i]) ? init[i] * 9 : init[i]; + for (std::size_t i = 0; i < lanes; ++i) { + if (i % 3 == 0) mask[i] = true; + init[i] = 7; + expected[i] = (mask[i]) ? init[i] * 9 : init[i]; + } + + simd_type basic(KOKKOS_LAMBDA(std::size_t i) { return init[i]; }); + simd_type rhs; + rhs.copy_from(init, Kokkos::Experimental::simd_flag_default); + device_check_equality(basic, rhs, lanes); + + simd_type lhs(KOKKOS_LAMBDA(std::size_t i) { return init[i] * 9; }); + simd_type result( + KOKKOS_LAMBDA(std::size_t i) { return (mask[i]) ? lhs[i] : rhs[i]; }); + + simd_type blend; + blend.copy_from(expected, Kokkos::Experimental::simd_flag_default); + device_check_equality(result, blend, lanes); } - - simd_type basic(KOKKOS_LAMBDA(std::size_t i) { return init[i]; }); - simd_type rhs; - rhs.copy_from(init, Kokkos::Experimental::simd_flag_default); - device_check_equality(basic, rhs, lanes); - - simd_type lhs(KOKKOS_LAMBDA(std::size_t i) { return init[i] * 9; }); - simd_type result( - KOKKOS_LAMBDA(std::size_t i) { return (mask[i]) ? lhs[i] : rhs[i]; }); - - simd_type blend; - blend.copy_from(expected, Kokkos::Experimental::simd_flag_default); - device_check_equality(result, blend, lanes); } template diff --git a/lib/kokkos/simd/unit_tests/include/TestSIMD_MaskOps.hpp b/lib/kokkos/simd/unit_tests/include/TestSIMD_MaskOps.hpp index a93c52e9a8..c3d4ac594d 100644 --- a/lib/kokkos/simd/unit_tests/include/TestSIMD_MaskOps.hpp +++ b/lib/kokkos/simd/unit_tests/include/TestSIMD_MaskOps.hpp @@ -22,25 +22,27 @@ template inline void host_check_mask_ops() { - using mask_type = Kokkos::Experimental::simd_mask; + if constexpr (is_type_v>) { + using mask_type = Kokkos::Experimental::simd_mask; - EXPECT_FALSE(none_of(mask_type(true))); - EXPECT_TRUE(none_of(mask_type(false))); - EXPECT_TRUE(all_of(mask_type(true))); - EXPECT_FALSE(all_of(mask_type(false))); - EXPECT_TRUE(any_of(mask_type(true))); - EXPECT_FALSE(any_of(mask_type(false))); + EXPECT_FALSE(none_of(mask_type(true))); + EXPECT_TRUE(none_of(mask_type(false))); + EXPECT_TRUE(all_of(mask_type(true))); + EXPECT_FALSE(all_of(mask_type(false))); + EXPECT_TRUE(any_of(mask_type(true))); + EXPECT_FALSE(any_of(mask_type(false))); - for (std::size_t i = 0; i < mask_type::size(); ++i) { - mask_type test_mask(KOKKOS_LAMBDA(std::size_t j) { return i == j; }); + for (std::size_t i = 0; i < mask_type::size(); ++i) { + mask_type test_mask(KOKKOS_LAMBDA(std::size_t j) { return i == j; }); - EXPECT_TRUE(any_of(test_mask)); - EXPECT_FALSE(none_of(test_mask)); + EXPECT_TRUE(any_of(test_mask)); + EXPECT_FALSE(none_of(test_mask)); - if constexpr (mask_type::size() > 1) { - EXPECT_FALSE(all_of(test_mask)); - } else { - EXPECT_TRUE(all_of(test_mask)); + if constexpr (mask_type::size() > 1) { + EXPECT_FALSE(all_of(test_mask)); + } else { + EXPECT_TRUE(all_of(test_mask)); + } } } } @@ -60,25 +62,27 @@ inline void host_check_mask_ops_all_abis( template KOKKOS_INLINE_FUNCTION void device_check_mask_ops() { - using mask_type = Kokkos::Experimental::simd_mask; - kokkos_checker checker; - checker.truth(!none_of(mask_type(true))); - checker.truth(none_of(mask_type(false))); - checker.truth(all_of(mask_type(true))); - checker.truth(!all_of(mask_type(false))); - checker.truth(any_of(mask_type(true))); - checker.truth(!any_of(mask_type(false))); + if constexpr (is_type_v>) { + using mask_type = Kokkos::Experimental::simd_mask; + kokkos_checker checker; + checker.truth(!none_of(mask_type(true))); + checker.truth(none_of(mask_type(false))); + checker.truth(all_of(mask_type(true))); + checker.truth(!all_of(mask_type(false))); + checker.truth(any_of(mask_type(true))); + checker.truth(!any_of(mask_type(false))); - for (std::size_t i = 0; i < mask_type::size(); ++i) { - mask_type test_mask(KOKKOS_LAMBDA(std::size_t j) { return i == j; }); + for (std::size_t i = 0; i < mask_type::size(); ++i) { + mask_type test_mask(KOKKOS_LAMBDA(std::size_t j) { return i == j; }); - checker.truth(any_of(test_mask)); - checker.truth(!none_of(test_mask)); + checker.truth(any_of(test_mask)); + checker.truth(!none_of(test_mask)); - if constexpr (mask_type::size() > 1) { - checker.truth(!all_of(test_mask)); - } else { - checker.truth(all_of(test_mask)); + if constexpr (mask_type::size() > 1) { + checker.truth(!all_of(test_mask)); + } else { + checker.truth(all_of(test_mask)); + } } } } diff --git a/lib/kokkos/simd/unit_tests/include/TestSIMD_MathOps.hpp b/lib/kokkos/simd/unit_tests/include/TestSIMD_MathOps.hpp index 59f2f6c18f..4891a54f6c 100644 --- a/lib/kokkos/simd/unit_tests/include/TestSIMD_MathOps.hpp +++ b/lib/kokkos/simd/unit_tests/include/TestSIMD_MathOps.hpp @@ -121,31 +121,34 @@ inline void host_check_abi_size() { template inline void host_check_math_ops() { - constexpr size_t n = 11; - constexpr size_t alignment = - Kokkos::Experimental::simd::size() * sizeof(DataType); + if constexpr (is_type_v>) { + constexpr size_t alignment = + Kokkos::Experimental::simd::size() * sizeof(DataType); - host_check_abi_size(); + host_check_abi_size(); - if constexpr (!std::is_integral_v) { - alignas(alignment) DataType const first_args[n] = { - 0.1, 0.4, 0.5, 0.7, 1.0, 1.5, -2.0, 10.0, 0.0, 1.2, -2.8}; - alignas(alignment) DataType const second_args[n] = { - 1.0, 0.2, 1.1, 1.8, -0.1, -3.0, -2.4, 1.0, 13.0, -3.2, -2.1}; - host_check_all_math_ops(first_args, second_args); - } else { - if constexpr (std::is_signed_v) { - alignas(alignment) - DataType const first_args[n] = {1, 2, -1, 10, 0, 1, -2, 10, 0, 1, -2}; - alignas(alignment) DataType const second_args[n] = {1, 2, 1, 1, 1, -3, - -2, 1, 13, -3, -2}; + if constexpr (!std::is_integral_v) { + alignas(alignment) DataType const first_args[] = { + 0.1, 0.4, 0.5, 0.7, 1.0, 1.5, -2.0, 10.0, + 0.0, 1.2, -2.8, 3.0, 4.0, -0.1, 5.0, -0.2}; + alignas(alignment) DataType const second_args[] = { + 1.0, 0.2, 1.1, 1.8, -0.1, -3.0, -2.4, 1.0, + 13.0, -3.2, -2.1, 3.0, -15.0, -0.5, -0.2, -0.2}; host_check_all_math_ops(first_args, second_args); } else { - alignas(alignment) - DataType const first_args[n] = {1, 2, 1, 10, 0, 1, 2, 10, 0, 1, 2}; - alignas(alignment) - DataType const second_args[n] = {1, 2, 1, 1, 1, 3, 2, 1, 13, 3, 2}; - host_check_all_math_ops(first_args, second_args); + if constexpr (std::is_signed_v) { + alignas(alignment) DataType const first_args[] = { + 1, 2, -1, 10, 0, 1, -2, 10, 0, 1, -2, -3, 7, 4, -9, -15}; + alignas(alignment) DataType const second_args[] = { + 1, 2, 1, 1, 1, -3, -2, 1, 13, -3, -2, 10, -15, 7, 2, -10}; + host_check_all_math_ops(first_args, second_args); + } else { + alignas(alignment) DataType const first_args[] = { + 1, 2, 1, 10, 0, 1, 2, 10, 0, 1, 2, 11, 5, 8, 2, 14}; + alignas(alignment) DataType const second_args[] = { + 1, 2, 1, 1, 1, 3, 2, 1, 13, 3, 2, 3, 6, 20, 5, 14}; + host_check_all_math_ops(first_args, second_args); + } } } } @@ -253,25 +256,31 @@ KOKKOS_INLINE_FUNCTION void device_check_abi_size() { template KOKKOS_INLINE_FUNCTION void device_check_math_ops() { - constexpr size_t n = 11; + if constexpr (is_type_v>) { + device_check_abi_size(); - device_check_abi_size(); - - if constexpr (!std::is_integral_v) { - DataType const first_args[n] = {0.1, 0.4, 0.5, 0.7, 1.0, 1.5, - -2.0, 10.0, 0.0, 1.2, -2.8}; - DataType const second_args[n] = {1.0, 0.2, 1.1, 1.8, -0.1, -3.0, - -2.4, 1.0, 13.0, -3.2, -2.1}; - device_check_all_math_ops(first_args, second_args); - } else { - if constexpr (std::is_signed_v) { - DataType const first_args[n] = {1, 2, -1, 10, 0, 1, -2, 10, 0, 1, -2}; - DataType const second_args[n] = {1, 2, 1, 1, 1, -3, -2, 1, 13, -3, -2}; + if constexpr (!std::is_integral_v) { + DataType const first_args[] = {0.1, 0.4, 0.5, 0.7, 1.0, 1.5, + -2.0, 10.0, 0.0, 1.2, -2.8, 3.0, + 4.0, -0.1, 5.0, -0.2}; + DataType const second_args[] = {1.0, 0.2, 1.1, 1.8, -0.1, -3.0, + -2.4, 1.0, 13.0, -3.2, -2.1, 3.0, + -15.0, -0.5, -0.2, -0.2}; device_check_all_math_ops(first_args, second_args); } else { - DataType const first_args[n] = {1, 2, 1, 10, 0, 1, 2, 10, 0, 1, 2}; - DataType const second_args[n] = {1, 2, 1, 1, 1, 3, 2, 1, 13, 3, 2}; - device_check_all_math_ops(first_args, second_args); + if constexpr (std::is_signed_v) { + DataType const first_args[] = {1, 2, -1, 10, 0, 1, -2, 10, + 0, 1, -2, -3, 7, 4, -9, -15}; + DataType const second_args[] = {1, 2, 1, 1, 1, -3, -2, 1, + 13, -3, -2, 10, -15, 7, 2, -10}; + device_check_all_math_ops(first_args, second_args); + } else { + DataType const first_args[] = {1, 2, 1, 10, 0, 1, 2, 10, + 0, 1, 2, 11, 5, 8, 2, 14}; + DataType const second_args[] = {1, 2, 1, 1, 1, 3, 2, 1, + 13, 3, 2, 3, 6, 20, 5, 14}; + device_check_all_math_ops(first_args, second_args); + } } } } diff --git a/lib/kokkos/simd/unit_tests/include/TestSIMD_Reductions.hpp b/lib/kokkos/simd/unit_tests/include/TestSIMD_Reductions.hpp index b3c7ac9a01..a3e796a030 100644 --- a/lib/kokkos/simd/unit_tests/include/TestSIMD_Reductions.hpp +++ b/lib/kokkos/simd/unit_tests/include/TestSIMD_Reductions.hpp @@ -65,14 +65,18 @@ inline void host_check_all_reductions(const DataType (&args)[n]) { template inline void host_check_reductions() { - constexpr size_t n = 11; + if constexpr (is_type_v>) { + constexpr size_t n = 16; - if constexpr (std::is_signed_v) { - DataType const args[n] = {1, 2, -1, 10, 0, 1, -2, 10, 0, 1, -2}; - host_check_all_reductions(args); - } else { - DataType const args[n] = {1, 2, 1, 10, 0, 1, 2, 10, 0, 1, 2}; - host_check_all_reductions(args); + if constexpr (std::is_signed_v) { + DataType const args[n] = {1, 2, -1, 10, 0, 1, -2, 10, + 0, 1, -2, -15, 5, 17, -22, 20}; + host_check_all_reductions(args); + } else { + DataType const args[n] = {1, 2, 1, 10, 0, 1, 2, 10, + 0, 1, 2, 15, 5, 17, 22, 20}; + host_check_all_reductions(args); + } } } @@ -135,14 +139,18 @@ KOKKOS_INLINE_FUNCTION void device_check_all_reductions( template KOKKOS_INLINE_FUNCTION void device_check_reductions() { - constexpr size_t n = 11; + if constexpr (is_type_v>) { + constexpr size_t n = 16; - if constexpr (std::is_signed_v) { - DataType const args[n] = {1, 2, -1, 10, 0, 1, -2, 10, 0, 1, -2}; - device_check_all_reductions(args); - } else { - DataType const args[n] = {1, 2, 1, 10, 0, 1, 2, 10, 0, 1, 2}; - device_check_all_reductions(args); + if constexpr (std::is_signed_v) { + DataType const args[n] = {1, 2, -1, 10, 0, 1, -2, 10, + 0, 1, -2, -15, 5, 17, -22, 20}; + device_check_all_reductions(args); + } else { + DataType const args[n] = {1, 2, 1, 10, 0, 1, 2, 10, + 0, 1, 2, 15, 5, 17, 22, 20}; + device_check_all_reductions(args); + } } } diff --git a/lib/kokkos/simd/unit_tests/include/TestSIMD_ShiftOps.hpp b/lib/kokkos/simd/unit_tests/include/TestSIMD_ShiftOps.hpp index ffdd2cba4a..7329f08501 100644 --- a/lib/kokkos/simd/unit_tests/include/TestSIMD_ShiftOps.hpp +++ b/lib/kokkos/simd/unit_tests/include/TestSIMD_ShiftOps.hpp @@ -103,34 +103,35 @@ inline void host_check_shift_op_all_loaders(ShiftOp shift_op, template inline void host_check_shift_ops() { - if constexpr (std::is_integral_v) { - using simd_type = Kokkos::Experimental::simd; - constexpr std::size_t width = simd_type::size(); - constexpr std::size_t num_cases = 8; - constexpr size_t alignment = - Kokkos::Experimental::simd::size() * sizeof(DataType); + if constexpr (is_type_v>) { + if constexpr (std::is_integral_v) { + using simd_type = Kokkos::Experimental::simd; + constexpr std::size_t width = simd_type::size(); + constexpr std::size_t num_cases = 16; + constexpr size_t alignment = + Kokkos::Experimental::simd::size() * sizeof(DataType); - DataType max = std::numeric_limits::max(); + DataType max = std::numeric_limits::max(); - alignas(alignment) DataType shift_by[num_cases] = { - 0, 1, 3, width / 2, width / 2 + 1, width - 1, width, width + 1}; - alignas(alignment) DataType test_vals[width]; - for (std::size_t i = 0; i < width; ++i) { - DataType inc = max / width; - test_vals[i] = i * inc + 1; - } + alignas(alignment) DataType shift_by[num_cases] = { + 0, 1, 3, width / 2, width / 2 + 1, width - 1, width, width + 1, + 0, 1, 3, width / 2, width / 2 + 1, width - 1, width, width + 1}; + alignas(alignment) DataType test_vals[width]; + for (std::size_t i = 0; i < width; ++i) { + DataType inc = max / width; + test_vals[i] = i * inc + 1; + } - host_check_shift_op_all_loaders(shift_right(), test_vals, shift_by, - num_cases); - host_check_shift_op_all_loaders(shift_left(), test_vals, shift_by, - num_cases); - - if constexpr (std::is_signed_v) { - for (std::size_t i = 0; i < width; ++i) test_vals[i] *= -1; host_check_shift_op_all_loaders(shift_right(), test_vals, shift_by, num_cases); host_check_shift_op_all_loaders(shift_left(), test_vals, shift_by, num_cases); + + if constexpr (std::is_signed_v) { + for (std::size_t i = 0; i < width; ++i) test_vals[i] *= -1; + host_check_shift_op_all_loaders(shift_right(), test_vals, shift_by, + num_cases); + } } } } @@ -224,33 +225,34 @@ KOKKOS_INLINE_FUNCTION void device_check_shift_op_all_loaders( template KOKKOS_INLINE_FUNCTION void device_check_shift_ops() { - if constexpr (std::is_integral_v) { - using simd_type = Kokkos::Experimental::simd; - constexpr std::size_t width = simd_type::size(); - constexpr std::size_t num_cases = 8; + if constexpr (is_type_v>) { + if constexpr (std::is_integral_v) { + using simd_type = Kokkos::Experimental::simd; + constexpr std::size_t width = simd_type::size(); + constexpr std::size_t num_cases = 16; - DataType max = Kokkos::reduction_identity::max(); + DataType max = Kokkos::reduction_identity::max(); - DataType shift_by[num_cases] = { - 0, 1, 3, width / 2, width / 2 + 1, width - 1, width, width + 1}; - DataType test_vals[width]; + DataType shift_by[num_cases] = { + 0, 1, 3, width / 2, width / 2 + 1, width - 1, width, width + 1, + 0, 1, 3, width / 2, width / 2 + 1, width - 1, width, width + 1}; + DataType test_vals[width]; - for (std::size_t i = 0; i < width; ++i) { - DataType inc = max / width; - test_vals[i] = i * inc + 1; - } + for (std::size_t i = 0; i < width; ++i) { + DataType inc = max / width; + test_vals[i] = i * inc + 1; + } - device_check_shift_op_all_loaders(shift_right(), test_vals, shift_by, - num_cases); - device_check_shift_op_all_loaders(shift_left(), test_vals, shift_by, - num_cases); - - if constexpr (std::is_signed_v) { - for (std::size_t i = 0; i < width; ++i) test_vals[i] *= -1; device_check_shift_op_all_loaders(shift_right(), test_vals, shift_by, num_cases); device_check_shift_op_all_loaders(shift_left(), test_vals, shift_by, num_cases); + + if constexpr (std::is_signed_v) { + for (std::size_t i = 0; i < width; ++i) test_vals[i] *= -1; + device_check_shift_op_all_loaders(shift_right(), test_vals, + shift_by, num_cases); + } } } } diff --git a/lib/kokkos/simd/unit_tests/include/TestSIMD_WhereExpressions.hpp b/lib/kokkos/simd/unit_tests/include/TestSIMD_WhereExpressions.hpp index 152fd9e984..904b2c665e 100644 --- a/lib/kokkos/simd/unit_tests/include/TestSIMD_WhereExpressions.hpp +++ b/lib/kokkos/simd/unit_tests/include/TestSIMD_WhereExpressions.hpp @@ -22,60 +22,66 @@ template inline void host_check_where_expr_scatter_to() { - using simd_type = Kokkos::Experimental::simd; - using index_type = Kokkos::Experimental::simd; - using mask_type = typename simd_type::mask_type; + if constexpr (is_type_v>) { + using simd_type = Kokkos::Experimental::simd; + using index_type = Kokkos::Experimental::simd; + using mask_type = typename simd_type::mask_type; - std::size_t nlanes = simd_type::size(); - DataType init[] = {11, 13, 17, 19, 23, 29, 31, 37}; - simd_type src; - src.copy_from(init, Kokkos::Experimental::simd_flag_default); + std::size_t nlanes = simd_type::size(); + DataType init[] = {11, 13, 17, 19, 23, 29, 31, 37, + 53, 71, 79, 83, 89, 93, 97, 103}; + simd_type src; + src.copy_from(init, Kokkos::Experimental::simd_flag_default); - for (std::size_t idx = 0; idx < nlanes; ++idx) { - mask_type mask(true); - mask[idx] = false; + for (std::size_t idx = 0; idx < nlanes; ++idx) { + mask_type mask(true); + mask[idx] = false; - DataType dst[8] = {0}; - index_type index; - simd_type expected_result; - for (std::size_t i = 0; i < nlanes; ++i) { - dst[i] = (2 + (i * 2)); - index[i] = i; - expected_result[i] = (mask[i]) ? src[index[i]] : dst[i]; + DataType dst[simd_type::size()] = {0}; + index_type index; + simd_type expected_result; + for (std::size_t i = 0; i < nlanes; ++i) { + dst[i] = (2 + (i * 2)); + index[i] = i; + expected_result[i] = (mask[i]) ? src[index[i]] : dst[i]; + } + where(mask, src).scatter_to(dst, index); + + simd_type dst_simd; + dst_simd.copy_from(dst, Kokkos::Experimental::simd_flag_default); + + host_check_equality(expected_result, dst_simd, nlanes); } - where(mask, src).scatter_to(dst, index); - - simd_type dst_simd; - dst_simd.copy_from(dst, Kokkos::Experimental::simd_flag_default); - - host_check_equality(expected_result, dst_simd, nlanes); } } template inline void host_check_where_expr_gather_from() { - using simd_type = Kokkos::Experimental::simd; - using index_type = Kokkos::Experimental::simd; - using mask_type = typename simd_type::mask_type; + if constexpr (is_type_v>) { + using simd_type = Kokkos::Experimental::simd; + using index_type = Kokkos::Experimental::simd; + using mask_type = typename simd_type::mask_type; - std::size_t nlanes = simd_type::size(); - DataType src[] = {11, 13, 17, 19, 23, 29, 31, 37}; + std::size_t nlanes = simd_type::size(); + DataType src[] = {11, 13, 17, 19, 23, 29, 31, 37, + 53, 71, 79, 83, 89, 93, 97, 103}; - for (std::size_t idx = 0; idx < nlanes; ++idx) { - mask_type mask(true); - mask[idx] = false; + for (std::size_t idx = 0; idx < nlanes; ++idx) { + mask_type mask(true); + mask[idx] = false; - simd_type dst; - index_type index; - simd_type expected_result; - for (std::size_t i = 0; i < nlanes; ++i) { - dst[i] = (2 + (i * 2)); - index[i] = i; - expected_result[i] = (mask[i]) ? src[index[i]] : dst[i]; + simd_type dst; + index_type index; + simd_type expected_result; + for (std::size_t i = 0; i < nlanes; ++i) { + dst[i] = (2 + (i * 2)); + index[i] = i; + expected_result[i] = (mask[i]) ? src[index[i]] : dst[i]; + } + where(mask, dst).gather_from(src, index); + + host_check_equality(expected_result, dst, nlanes); } - where(mask, dst).gather_from(src, index); - - host_check_equality(expected_result, dst, nlanes); } } @@ -100,33 +106,36 @@ inline void host_check_where_expr_all_abis( template KOKKOS_INLINE_FUNCTION void device_check_where_expr_scatter_to() { - using simd_type = Kokkos::Experimental::simd; - using index_type = Kokkos::Experimental::simd; - using mask_type = typename simd_type::mask_type; + if constexpr (is_type_v>) { + using simd_type = Kokkos::Experimental::simd; + using index_type = Kokkos::Experimental::simd; + using mask_type = typename simd_type::mask_type; - std::size_t nlanes = simd_type::size(); - DataType init[] = {11, 13, 17, 19, 23, 29, 31, 37}; - simd_type src; - src.copy_from(init, Kokkos::Experimental::simd_flag_default); + std::size_t nlanes = simd_type::size(); + DataType init[] = {11, 13, 17, 19, 23, 29, 31, 37, + 53, 71, 79, 83, 89, 93, 97, 103}; + simd_type src; + src.copy_from(init, Kokkos::Experimental::simd_flag_default); - for (std::size_t idx = 0; idx < nlanes; ++idx) { - mask_type mask(true); - mask[idx] = false; + for (std::size_t idx = 0; idx < nlanes; ++idx) { + mask_type mask(true); + mask[idx] = false; - DataType dst[8] = {0}; - index_type index; - simd_type expected_result; - for (std::size_t i = 0; i < nlanes; ++i) { - dst[i] = (2 + (i * 2)); - index[i] = i; - expected_result[i] = (mask[i]) ? src[index[i]] : dst[i]; + DataType dst[simd_type::size()] = {0}; + index_type index; + simd_type expected_result; + for (std::size_t i = 0; i < nlanes; ++i) { + dst[i] = (2 + (i * 2)); + index[i] = i; + expected_result[i] = (mask[i]) ? src[index[i]] : dst[i]; + } + where(mask, src).scatter_to(dst, index); + + simd_type dst_simd; + dst_simd.copy_from(dst, Kokkos::Experimental::simd_flag_default); + + device_check_equality(expected_result, dst_simd, nlanes); } - where(mask, src).scatter_to(dst, index); - - simd_type dst_simd; - dst_simd.copy_from(dst, Kokkos::Experimental::simd_flag_default); - - device_check_equality(expected_result, dst_simd, nlanes); } } @@ -137,7 +146,8 @@ KOKKOS_INLINE_FUNCTION void device_check_where_expr_gather_from() { using mask_type = typename simd_type::mask_type; std::size_t nlanes = simd_type::size(); - DataType src[] = {11, 13, 17, 19, 23, 29, 31, 37}; + DataType src[] = {11, 13, 17, 19, 23, 29, 31, 37, + 53, 71, 79, 83, 89, 93, 97, 103}; for (std::size_t idx = 0; idx < nlanes; ++idx) { mask_type mask(true); diff --git a/lib/kokkos/tpls/desul/include/desul/atomics/Adapt_HIP.hpp b/lib/kokkos/tpls/desul/include/desul/atomics/Adapt_HIP.hpp new file mode 100644 index 0000000000..0eab27fe98 --- /dev/null +++ b/lib/kokkos/tpls/desul/include/desul/atomics/Adapt_HIP.hpp @@ -0,0 +1,77 @@ +/* +Copyright (c) 2019, Lawrence Livermore National Security, LLC +and DESUL project contributors. See the COPYRIGHT file for details. +Source: https://github.com/desul/desul + +SPDX-License-Identifier: (BSD-3-Clause) +*/ + +#ifndef DESUL_ATOMICS_ADAPT_HIP_HPP_ +#define DESUL_ATOMICS_ADAPT_HIP_HPP_ + +#include + +namespace desul { +namespace Impl { + +// FIXME same code as GCCMemoryOrder +template +struct HIPMemoryOrder; + +template <> +struct HIPMemoryOrder { + static constexpr int value = __ATOMIC_RELAXED; +}; + +template <> +struct HIPMemoryOrder { + static constexpr int value = __ATOMIC_ACQUIRE; +}; + +template <> +struct HIPMemoryOrder { + static constexpr int value = __ATOMIC_RELEASE; +}; + +template <> +struct HIPMemoryOrder { + static constexpr int value = __ATOMIC_ACQ_REL; +}; + +template <> +struct HIPMemoryOrder { + static constexpr int value = __ATOMIC_SEQ_CST; +}; + +// __HIP_MEMORY_SCOPE_SYSTEM +// __HIP_MEMORY_SCOPE_AGENT +// __HIP_MEMORY_SCOPE_WORKGROUP +// __HIP_MEMORY_SCOPE_WAVEFRONT +// __HIP_MEMORY_SCOPE_SINGLETHREAD +template +struct HIPMemoryScope; + +template <> +struct HIPMemoryScope { + static constexpr int value = __HIP_MEMORY_SCOPE_WORKGROUP; +}; + +template <> +struct HIPMemoryScope { + static constexpr int value = __HIP_MEMORY_SCOPE_AGENT; +}; + +template <> +struct HIPMemoryScope { + static constexpr int value = __HIP_MEMORY_SCOPE_SYSTEM; +}; + +template <> +struct HIPMemoryScope { + static constexpr int value = __HIP_MEMORY_SCOPE_SYSTEM; +}; + +} // namespace Impl +} // namespace desul + +#endif diff --git a/lib/kokkos/tpls/desul/include/desul/atomics/Atomic_Ref.hpp b/lib/kokkos/tpls/desul/include/desul/atomics/Atomic_Ref.hpp index 3d69dcf6c5..e7f9239e03 100644 --- a/lib/kokkos/tpls/desul/include/desul/atomics/Atomic_Ref.hpp +++ b/lib/kokkos/tpls/desul/include/desul/atomics/Atomic_Ref.hpp @@ -6,533 +6,95 @@ Source: https://github.com/desul/desul SPDX-License-Identifier: (BSD-3-Clause) */ -#ifndef DESUL_ATOMIC_REF_IMPL_HPP_ -#define DESUL_ATOMIC_REF_IMPL_HPP_ +#ifndef DESUL_ATOMIC_REF_HPP_ +#define DESUL_ATOMIC_REF_HPP_ -#include #include #include #include -#include -#include namespace desul { -namespace Impl { -// TODO current implementation is missing the following: -// * member functions -// * wait -// * notify_one -// * notify_all - -template {}, - bool = std::is_floating_point{}> -struct basic_atomic_ref; - -// base class for non-integral, non-floating-point, non-pointer types template -struct basic_atomic_ref { - static_assert(std::is_trivially_copyable{}, ""); - - private: - T* _ptr; - - // 1/2/4/8/16-byte types must be aligned to at least their size - static constexpr int _min_alignment = (sizeof(T) & (sizeof(T) - 1)) || sizeof(T) > 16 - ? 0 - : sizeof(T); +class AtomicRef { + T* ptr_; public: using value_type = T; + using memory_order = MemoryOrder; + using memory_scope = MemoryScope; - static constexpr bool is_always_lock_free = atomic_always_lock_free(sizeof(T)); + DESUL_FUNCTION explicit AtomicRef(T& obj) : ptr_(&obj) {} - static constexpr std::size_t required_alignment = _min_alignment > alignof(T) - ? _min_alignment - : alignof(T); - - basic_atomic_ref() = delete; - basic_atomic_ref& operator=(basic_atomic_ref const&) = delete; - - basic_atomic_ref(basic_atomic_ref const&) = default; - - explicit basic_atomic_ref(T& obj) : _ptr(std::addressof(obj)) {} - - T operator=(T desired) const noexcept { - this->store(desired); + DESUL_FUNCTION T operator=(T desired) const noexcept { + store(desired); return desired; } - operator T() const noexcept { return this->load(); } + DESUL_FUNCTION operator T() const noexcept { return load(); } - template - DESUL_FUNCTION void store(T desired, - _MemoryOrder order = _MemoryOrder()) const noexcept { - atomic_store(_ptr, desired, order, MemoryScope()); + DESUL_FUNCTION T load() const noexcept { + return desul::atomic_load(ptr_, MemoryOrder(), MemoryScope()); } - template - DESUL_FUNCTION T load(_MemoryOrder order = _MemoryOrder()) const noexcept { - return atomic_load(_ptr, order, MemoryScope()); + DESUL_FUNCTION void store(T desired) const noexcept { + return desul::atomic_store(ptr_, desired, MemoryOrder(), MemoryScope()); } - template - DESUL_FUNCTION T exchange(T desired, - _MemoryOrder order = _MemoryOrder()) const noexcept { - return atomic_load(_ptr, desired, order, MemoryScope()); + DESUL_FUNCTION T exchange(T desired) const noexcept { + return desul::atomic_exchange(ptr_, desired, MemoryOrder(), MemoryScope()); } - DESUL_FUNCTION bool is_lock_free() const noexcept { - return atomic_is_lock_free(); + // TODO compare_exchange_{weak,strong} and is_lock_free + +#define DESUL_IMPL_DEFINE_ATOMIC_FETCH_OP(FETCH_OP, OP_FETCH) \ + DESUL_FUNCTION T FETCH_OP(T arg) const noexcept { \ + return desul::atomic_##FETCH_OP(ptr_, arg, MemoryOrder(), MemoryScope()); \ + } \ + DESUL_FUNCTION T OP_FETCH(T arg) const noexcept { \ + return desul::atomic_##OP_FETCH(ptr_, arg, MemoryOrder(), MemoryScope()); \ } - template - DESUL_FUNCTION bool compare_exchange_weak(T& expected, - T desired, - SuccessMemoryOrder success, - FailureMemoryOrder failure) const noexcept { - return atomic_compare_exchange_weak( - _ptr, expected, desired, success, failure, MemoryScope()); - } - - template - DESUL_FUNCTION bool compare_exchange_weak( - T& expected, T desired, _MemoryOrder order = _MemoryOrder()) const noexcept { - return compare_exchange_weak(expected, - desired, - order, - cmpexch_failure_memory_order<_MemoryOrder>(), - MemoryScope()); - } - - template - DESUL_FUNCTION bool compare_exchange_strong( - T& expected, - T desired, - SuccessMemoryOrder success, - FailureMemoryOrder failure) const noexcept { - return atomic_compare_exchange_strong( - _ptr, expected, desired, success, failure, MemoryScope()); - } - - template - DESUL_FUNCTION bool compare_exchange_strong( - T& expected, T desired, _MemoryOrder order = _MemoryOrder()) const noexcept { - return compare_exchange_strong(expected, - desired, - order, - cmpexch_failure_memory_order<_MemoryOrder>(), - MemoryScope()); - } -}; - -// base class for atomic_ref -template -struct basic_atomic_ref { - static_assert(std::is_integral{}, ""); - - private: - T* _ptr; - - public: - using value_type = T; - using difference_type = value_type; - - static constexpr bool is_always_lock_free = atomic_always_lock_free(sizeof(T)); - - static constexpr std::size_t required_alignment = sizeof(T) > alignof(T) ? sizeof(T) - : alignof(T); - - basic_atomic_ref() = delete; - basic_atomic_ref& operator=(basic_atomic_ref const&) = delete; - - explicit basic_atomic_ref(T& obj) : _ptr(&obj) {} - - basic_atomic_ref(basic_atomic_ref const&) = default; - - T operator=(T desired) const noexcept { - this->store(desired); - return desired; - } - - operator T() const noexcept { return this->load(); } - - template - DESUL_FUNCTION void store(T desired, - _MemoryOrder order = _MemoryOrder()) const noexcept { - atomic_store(_ptr, desired, order, MemoryScope()); - } - - template - DESUL_FUNCTION T load(_MemoryOrder order = _MemoryOrder()) const noexcept { - return atomic_load(_ptr, order, MemoryScope()); - } - - template - DESUL_FUNCTION T exchange(T desired, - _MemoryOrder order = _MemoryOrder()) const noexcept { - return atomic_load(_ptr, desired, order, MemoryScope()); - } - - DESUL_FUNCTION bool is_lock_free() const noexcept { - return atomic_is_lock_free(); - } - - template - DESUL_FUNCTION bool compare_exchange_weak(T& expected, - T desired, - SuccessMemoryOrder success, - FailureMemoryOrder failure) const noexcept { - return atomic_compare_exchange_weak( - _ptr, expected, desired, success, failure, MemoryScope()); - } - - template - DESUL_FUNCTION bool compare_exchange_weak( - T& expected, T desired, _MemoryOrder order = _MemoryOrder()) const noexcept { - return compare_exchange_weak(expected, - desired, - order, - cmpexch_failure_memory_order<_MemoryOrder>(), - MemoryScope()); - } - - template - DESUL_FUNCTION bool compare_exchange_strong( - T& expected, - T desired, - SuccessMemoryOrder success, - FailureMemoryOrder failure) const noexcept { - return atomic_compare_exchange_strong( - _ptr, expected, desired, success, failure, MemoryScope()); - } - - template - DESUL_FUNCTION bool compare_exchange_strong( - T& expected, T desired, _MemoryOrder order = _MemoryOrder()) const noexcept { - return compare_exchange_strong(expected, - desired, - order, - cmpexch_failure_memory_order<_MemoryOrder>(), - MemoryScope()); - } - - template - DESUL_FUNCTION value_type - fetch_add(value_type arg, _MemoryOrder order = _MemoryOrder()) const noexcept { - return atomic_fetch_add(_ptr, arg, order, MemoryScope()); - } - - template - DESUL_FUNCTION value_type - fetch_sub(value_type arg, _MemoryOrder order = _MemoryOrder()) const noexcept { - return atomic_fetch_sub(_ptr, arg, order, MemoryScope()); - } - - template - DESUL_FUNCTION value_type - fetch_and(value_type arg, _MemoryOrder order = _MemoryOrder()) const noexcept { - return atomic_fetch_and(_ptr, arg, order, MemoryScope()); - } - - template - DESUL_FUNCTION value_type - fetch_or(value_type arg, _MemoryOrder order = _MemoryOrder()) const noexcept { - return atomic_fetch_or(_ptr, arg, order, MemoryScope()); - } - - template - DESUL_FUNCTION value_type - fetch_xor(value_type arg, _MemoryOrder order = _MemoryOrder()) const noexcept { - return atomic_fetch_xor(_ptr, arg, order, MemoryScope()); - } - - DESUL_FUNCTION value_type operator++() const noexcept { - return atomic_add_fetch(_ptr, value_type(1), MemoryOrder(), MemoryScope()); - } - - DESUL_FUNCTION value_type operator++(int) const noexcept { return fetch_add(1); } - - DESUL_FUNCTION value_type operator--() const noexcept { - return atomic_sub_fetch(_ptr, value_type(1), MemoryOrder(), MemoryScope()); - } - - DESUL_FUNCTION value_type operator--(int) const noexcept { return fetch_sub(1); } - - DESUL_FUNCTION value_type operator+=(value_type arg) const noexcept { - atomic_add_fetch(_ptr, arg, MemoryOrder(), MemoryScope()); - } - - DESUL_FUNCTION value_type operator-=(value_type arg) const noexcept { - atomic_sub_fetch(_ptr, arg, MemoryOrder(), MemoryScope()); - } - - DESUL_FUNCTION value_type operator&=(value_type arg) const noexcept { - atomic_and_fetch(_ptr, arg, MemoryOrder(), MemoryScope()); - } - - DESUL_FUNCTION value_type operator|=(value_type arg) const noexcept { - atomic_or_fetch(_ptr, arg, MemoryOrder(), MemoryScope()); - } - - DESUL_FUNCTION value_type operator^=(value_type arg) const noexcept { - atomic_xor_fetch(_ptr, arg, MemoryOrder(), MemoryScope()); - } -}; - -// base class for atomic_ref -template -struct basic_atomic_ref { - static_assert(std::is_floating_point{}, ""); - - private: - T* _ptr; - - public: - using value_type = T; - using difference_type = value_type; - - static constexpr bool is_always_lock_free = atomic_always_lock_free(sizeof(T)); - - static constexpr std::size_t required_alignment = alignof(T); - - basic_atomic_ref() = delete; - basic_atomic_ref& operator=(basic_atomic_ref const&) = delete; - - explicit basic_atomic_ref(T& obj) : _ptr(&obj) {} - - basic_atomic_ref(basic_atomic_ref const&) = default; - - T operator=(T desired) const noexcept { - this->store(desired); - return desired; - } - - operator T() const noexcept { return this->load(); } - - template - DESUL_FUNCTION void store(T desired, - _MemoryOrder order = _MemoryOrder()) const noexcept { - atomic_store(_ptr, desired, order, MemoryScope()); - } - - template - DESUL_FUNCTION T load(_MemoryOrder order = _MemoryOrder()) const noexcept { - return atomic_load(_ptr, order, MemoryScope()); - } - - template - DESUL_FUNCTION T exchange(T desired, - _MemoryOrder order = _MemoryOrder()) const noexcept { - return atomic_load(_ptr, desired, order, MemoryScope()); - } - - DESUL_FUNCTION bool is_lock_free() const noexcept { - return atomic_is_lock_free(); - } - - template - DESUL_FUNCTION bool compare_exchange_weak(T& expected, - T desired, - SuccessMemoryOrder success, - FailureMemoryOrder failure) const noexcept { - return atomic_compare_exchange_weak( - _ptr, expected, desired, success, failure, MemoryScope()); - } - - template - DESUL_FUNCTION bool compare_exchange_weak( - T& expected, T desired, _MemoryOrder order = _MemoryOrder()) const noexcept { - return compare_exchange_weak(expected, - desired, - order, - cmpexch_failure_memory_order<_MemoryOrder>(), - MemoryScope()); - } - - template - DESUL_FUNCTION bool compare_exchange_strong( - T& expected, - T desired, - SuccessMemoryOrder success, - FailureMemoryOrder failure) const noexcept { - return atomic_compare_exchange_strong( - _ptr, expected, desired, success, failure, MemoryScope()); - } - - template - DESUL_FUNCTION bool compare_exchange_strong( - T& expected, T desired, _MemoryOrder order = _MemoryOrder()) const noexcept { - return compare_exchange_strong(expected, - desired, - order, - cmpexch_failure_memory_order<_MemoryOrder>(), - MemoryScope()); - } - - template - DESUL_FUNCTION value_type - fetch_add(value_type arg, _MemoryOrder order = _MemoryOrder()) const noexcept { - return atomic_fetch_add(_ptr, arg, order, MemoryScope()); - } - - template - DESUL_FUNCTION value_type - fetch_sub(value_type arg, _MemoryOrder order = _MemoryOrder()) const noexcept { - return atomic_fetch_sub(_ptr, arg, order, MemoryScope()); - } - - DESUL_FUNCTION value_type operator+=(value_type arg) const noexcept { - atomic_add_fetch(_ptr, arg, MemoryOrder(), MemoryScope()); - } - - DESUL_FUNCTION value_type operator-=(value_type arg) const noexcept { - atomic_sub_fetch(_ptr, arg, MemoryOrder(), MemoryScope()); - } -}; - -// base class for atomic_ref -template -struct basic_atomic_ref { - private: - T** _ptr; - - public: - using value_type = T*; - using difference_type = std::ptrdiff_t; - - static constexpr bool is_always_lock_free = atomic_always_lock_free(sizeof(T)); - - static constexpr std::size_t required_alignment = alignof(T*); - - basic_atomic_ref() = delete; - basic_atomic_ref& operator=(basic_atomic_ref const&) = delete; - - explicit basic_atomic_ref(T*& arg) : _ptr(std::addressof(arg)) {} - - basic_atomic_ref(basic_atomic_ref const&) = default; - - T* operator=(T* desired) const noexcept { - this->store(desired); - return desired; - } - - operator T*() const noexcept { return this->load(); } - - template - DESUL_FUNCTION void store(T* desired, - _MemoryOrder order = _MemoryOrder()) const noexcept { - atomic_store(_ptr, desired, order, MemoryScope()); - } - - template - DESUL_FUNCTION T* load(_MemoryOrder order = _MemoryOrder()) const noexcept { - return atomic_load(_ptr, order, MemoryScope()); - } - - template - DESUL_FUNCTION T* exchange(T* desired, - _MemoryOrder order = _MemoryOrder()) const noexcept { - return atomic_load(_ptr, desired, order, MemoryScope()); - } - - DESUL_FUNCTION bool is_lock_free() const noexcept { - return atomic_is_lock_free(); - } - - template - DESUL_FUNCTION bool compare_exchange_weak(T*& expected, - T* desired, - SuccessMemoryOrder success, - FailureMemoryOrder failure) const noexcept { - return atomic_compare_exchange_weak( - _ptr, expected, desired, success, failure, MemoryScope()); - } - - template - DESUL_FUNCTION bool compare_exchange_weak( - T*& expected, T* desired, _MemoryOrder order = _MemoryOrder()) const noexcept { - return compare_exchange_weak(expected, - desired, - order, - cmpexch_failure_memory_order<_MemoryOrder>(), - MemoryScope()); - } - - template - DESUL_FUNCTION bool compare_exchange_strong( - T*& expected, - T* desired, - SuccessMemoryOrder success, - FailureMemoryOrder failure) const noexcept { - return atomic_compare_exchange_strong( - _ptr, expected, desired, success, failure, MemoryScope()); - } - - template - DESUL_FUNCTION bool compare_exchange_strong( - T*& expected, T* desired, _MemoryOrder order = _MemoryOrder()) const noexcept { - return compare_exchange_strong(expected, - desired, - order, - cmpexch_failure_memory_order<_MemoryOrder>(), - MemoryScope()); - } - - template - DESUL_FUNCTION value_type - fetch_add(difference_type d, _MemoryOrder order = _MemoryOrder()) const noexcept { - return atomic_fetch_add(_ptr, _type_size(d), order, MemoryScope()); - } - - template - DESUL_FUNCTION value_type - fetch_sub(difference_type d, _MemoryOrder order = _MemoryOrder()) const noexcept { - return atomic_fetch_sub(_ptr, _type_size(d), order, MemoryScope()); - } - - DESUL_FUNCTION value_type operator++() const noexcept { - return atomic_add_fetch(_ptr, _type_size(1), MemoryOrder(), MemoryScope()); - } - - DESUL_FUNCTION value_type operator++(int) const noexcept { return fetch_add(1); } - - DESUL_FUNCTION value_type operator--() const noexcept { - return atomic_sub_fetch(_ptr, _type_size(1), MemoryOrder(), MemoryScope()); - } - - DESUL_FUNCTION value_type operator--(int) const noexcept { return fetch_sub(1); } - - DESUL_FUNCTION value_type operator+=(difference_type d) const noexcept { - atomic_add_fetch(_ptr, _type_size(d), MemoryOrder(), MemoryScope()); - } - - DESUL_FUNCTION value_type operator-=(difference_type d) const noexcept { - atomic_sub_fetch(_ptr, _type_size(d), MemoryOrder(), MemoryScope()); - } - - private: - static constexpr std::ptrdiff_t _type_size(std::ptrdiff_t d) noexcept { - static_assert(std::is_object{}, ""); - return d * sizeof(T); - } -}; - -} // namespace Impl - -template -struct scoped_atomic_ref : Impl::basic_atomic_ref { - explicit scoped_atomic_ref(T& obj) noexcept - : Impl::basic_atomic_ref(obj) {} - - scoped_atomic_ref& operator=(scoped_atomic_ref const&) = delete; - - scoped_atomic_ref(scoped_atomic_ref const&) = default; - - using Impl::basic_atomic_ref::operator=; +#define DESUL_IMPL_DEFINE_ATOMIC_COMPOUND_ASSIGNMENT_OP(COMPD_ASGMT, OP_FETCH) \ + DESUL_FUNCTION T operator COMPD_ASGMT(T arg) const noexcept { return OP_FETCH(arg); } + + DESUL_IMPL_DEFINE_ATOMIC_FETCH_OP(fetch_add, add_fetch) + DESUL_IMPL_DEFINE_ATOMIC_COMPOUND_ASSIGNMENT_OP(+=, add_fetch) + DESUL_IMPL_DEFINE_ATOMIC_FETCH_OP(fetch_sub, sub_fetch) + DESUL_IMPL_DEFINE_ATOMIC_COMPOUND_ASSIGNMENT_OP(-=, sub_fetch) + DESUL_IMPL_DEFINE_ATOMIC_FETCH_OP(fetch_min, min_fetch) + DESUL_IMPL_DEFINE_ATOMIC_FETCH_OP(fetch_max, max_fetch) + DESUL_IMPL_DEFINE_ATOMIC_FETCH_OP(fetch_mul, mul_fetch) + DESUL_IMPL_DEFINE_ATOMIC_COMPOUND_ASSIGNMENT_OP(*=, mul_fetch) + DESUL_IMPL_DEFINE_ATOMIC_FETCH_OP(fetch_div, div_fetch) + DESUL_IMPL_DEFINE_ATOMIC_COMPOUND_ASSIGNMENT_OP(/=, div_fetch) + DESUL_IMPL_DEFINE_ATOMIC_FETCH_OP(fetch_mod, mod_fetch) + DESUL_IMPL_DEFINE_ATOMIC_COMPOUND_ASSIGNMENT_OP(%=, mod_fetch) + DESUL_IMPL_DEFINE_ATOMIC_FETCH_OP(fetch_and, and_fetch) + DESUL_IMPL_DEFINE_ATOMIC_COMPOUND_ASSIGNMENT_OP(&=, and_fetch) + DESUL_IMPL_DEFINE_ATOMIC_FETCH_OP(fetch_or, or_fetch) + DESUL_IMPL_DEFINE_ATOMIC_COMPOUND_ASSIGNMENT_OP(|=, or_fetch) + DESUL_IMPL_DEFINE_ATOMIC_FETCH_OP(fetch_xor, xor_fetch) + DESUL_IMPL_DEFINE_ATOMIC_COMPOUND_ASSIGNMENT_OP(^=, xor_fetch) + DESUL_IMPL_DEFINE_ATOMIC_FETCH_OP(fetch_nand, nand_fetch) + +#undef DESUL_IMPL_DEFINE_ATOMIC_COMPOUND_ASSIGNMENT_OP +#undef DESUL_IMPL_DEFINE_ATOMIC_FETCH_OP + +#define DESUL_IMPL_DEFINE_ATOMIC_INCREMENT_DECREMENT(OPER, NAME) \ + DESUL_FUNCTION T fetch_##NAME() const noexcept { \ + return desul::atomic_fetch_##NAME(ptr_, MemoryOrder(), MemoryScope()); \ + } \ + DESUL_FUNCTION T NAME##_fetch() const noexcept { \ + return desul::atomic_##NAME##_fetch(ptr_, MemoryOrder(), MemoryScope()); \ + } \ + DESUL_FUNCTION T operator OPER() const noexcept { return NAME##_fetch(); } \ + DESUL_FUNCTION T operator OPER(int) const noexcept { return fetch_##NAME(); } + + DESUL_IMPL_DEFINE_ATOMIC_INCREMENT_DECREMENT(++, inc) + DESUL_IMPL_DEFINE_ATOMIC_INCREMENT_DECREMENT(--, dec) + +#undef DESUL_IMPL_DEFINE_ATOMIC_INCREMENT_DECREMENT }; } // namespace desul diff --git a/lib/kokkos/tpls/desul/include/desul/atomics/Compare_Exchange_HIP.hpp b/lib/kokkos/tpls/desul/include/desul/atomics/Compare_Exchange_HIP.hpp index 8c909bacdf..0ade34f25d 100644 --- a/lib/kokkos/tpls/desul/include/desul/atomics/Compare_Exchange_HIP.hpp +++ b/lib/kokkos/tpls/desul/include/desul/atomics/Compare_Exchange_HIP.hpp @@ -9,6 +9,7 @@ SPDX-License-Identifier: (BSD-3-Clause) #ifndef DESUL_ATOMICS_COMPARE_EXCHANGE_HIP_HPP_ #define DESUL_ATOMICS_COMPARE_EXCHANGE_HIP_HPP_ +#include #include #include #include @@ -17,130 +18,40 @@ SPDX-License-Identifier: (BSD-3-Clause) namespace desul { namespace Impl { -template -__device__ std::enable_if_t device_atomic_compare_exchange( - T* const dest, T compare, T value, MemoryOrderRelaxed, MemoryScope) { - static_assert(sizeof(unsigned int) == 4, - "this function assumes an unsigned int is 32-bit"); - unsigned int return_val = atomicCAS(reinterpret_cast(dest), - reinterpret_cast(compare), - reinterpret_cast(value)); - return reinterpret_cast(return_val); -} -template -__device__ std::enable_if_t device_atomic_compare_exchange( - T* const dest, T compare, T value, MemoryOrderRelaxed, MemoryScope) { - static_assert(sizeof(unsigned long long int) == 8, - "this function assumes an unsigned long long is 64-bit"); - unsigned long long int return_val = - atomicCAS(reinterpret_cast(dest), - reinterpret_cast(compare), - reinterpret_cast(value)); - return reinterpret_cast(return_val); -} +template +struct atomic_exchange_available_hip { + constexpr static bool value = + ((sizeof(T) == 1 && alignof(T) == 1) || (sizeof(T) == 4 && alignof(T) == 4) || + (sizeof(T) == 8 && alignof(T) == 8)) && + std::is_trivially_copyable::value; +}; -template -__device__ std::enable_if_t +template +__device__ std::enable_if_t::value, T> device_atomic_compare_exchange( - T* const dest, T compare, T value, MemoryOrderRelease, MemoryScope) { - T return_val = atomic_compare_exchange( - dest, compare, value, MemoryOrderRelaxed(), MemoryScope()); - atomic_thread_fence(MemoryOrderRelease(), MemoryScope()); - return return_val; + T* const dest, T compare, T value, MemoryOrder, MemoryScope) { + (void)__hip_atomic_compare_exchange_strong( + dest, + &compare, + value, + HIPMemoryOrder::value, + HIPMemoryOrder>::value, + HIPMemoryScope::value); + return compare; } -template -__device__ std::enable_if_t -device_atomic_compare_exchange( - T* const dest, T compare, T value, MemoryOrderAcquire, MemoryScope) { - atomic_thread_fence(MemoryOrderAcquire(), MemoryScope()); - T return_val = atomic_compare_exchange( - dest, compare, value, MemoryOrderRelaxed(), MemoryScope()); - return return_val; -} - -template -__device__ std::enable_if_t -device_atomic_compare_exchange( - T* const dest, T compare, T value, MemoryOrderAcqRel, MemoryScope) { - atomic_thread_fence(MemoryOrderAcquire(), MemoryScope()); - T return_val = atomic_compare_exchange( - dest, compare, value, MemoryOrderRelaxed(), MemoryScope()); - atomic_thread_fence(MemoryOrderRelease(), MemoryScope()); - return return_val; -} - -template -__device__ std::enable_if_t device_atomic_exchange( - T* const dest, T value, MemoryOrderRelaxed, MemoryScope) { - static_assert(sizeof(unsigned int) == 4, - "this function assumes an unsigned int is 32-bit"); - unsigned int return_val = atomicExch(reinterpret_cast(dest), - reinterpret_cast(value)); - return reinterpret_cast(return_val); -} -template -__device__ std::enable_if_t device_atomic_exchange( - T* const dest, T value, MemoryOrderRelaxed, MemoryScope) { - static_assert(sizeof(unsigned long long int) == 8, - "this function assumes an unsigned long long is 64-bit"); - unsigned long long int return_val = - atomicExch(reinterpret_cast(dest), - reinterpret_cast(value)); - return reinterpret_cast(return_val); -} - -template -__device__ std::enable_if_t device_atomic_exchange( - T* const dest, T compare, T value, MemoryOrderRelease, MemoryScope) { - T return_val = device_atomic_compare_exchange( - dest, compare, value, MemoryOrderRelaxed(), MemoryScope()); - device_atomic_thread_fence(MemoryOrderRelease(), MemoryScope()); - return reinterpret_cast(return_val); -} - -template -__device__ std::enable_if_t device_atomic_exchange( - T* const dest, T /*compare*/, T value, MemoryOrderAcquire, MemoryScope) { - device_atomic_thread_fence(MemoryOrderAcquire(), MemoryScope()); - T return_val = - device_atomic_exchange(dest, value, MemoryOrderRelaxed(), MemoryScope()); - return reinterpret_cast(return_val); -} - -template -__device__ std::enable_if_t device_atomic_exchange( - T* const dest, T value, MemoryOrderAcqRel, MemoryScope) { - device_atomic_thread_fence(MemoryOrderAcquire(), MemoryScope()); - T return_val = - device_atomic_exchange(dest, value, MemoryOrderRelaxed(), MemoryScope()); - device_atomic_thread_fence(MemoryOrderRelease(), MemoryScope()); - return reinterpret_cast(return_val); -} - -template -__device__ std::enable_if_t device_atomic_exchange( - T* const dest, T value, MemoryOrderSeqCst, MemoryScope) { - device_atomic_thread_fence(MemoryOrderAcquire(), MemoryScope()); - T return_val = - device_atomic_exchange(dest, value, MemoryOrderRelaxed(), MemoryScope()); - device_atomic_thread_fence(MemoryOrderRelease(), MemoryScope()); - return reinterpret_cast(return_val); -} - -template -__device__ std::enable_if_t -device_atomic_compare_exchange( - T* const dest, T compare, T value, MemoryOrderSeqCst, MemoryScope) { - device_atomic_thread_fence(MemoryOrderAcquire(), MemoryScope()); - T return_val = device_atomic_compare_exchange( - dest, compare, value, MemoryOrderRelaxed(), MemoryScope()); - device_atomic_thread_fence(MemoryOrderRelease(), MemoryScope()); +template +__device__ std::enable_if_t::value, T> +device_atomic_exchange(T* const dest, T value, MemoryOrder, MemoryScope) { + T return_val = __hip_atomic_exchange(dest, + value, + HIPMemoryOrder::value, + HIPMemoryScope::value); return return_val; } template -__device__ std::enable_if_t<(sizeof(T) != 8) && (sizeof(T) != 4), T> +__device__ std::enable_if_t::value, T> device_atomic_compare_exchange( T* const dest, T compare, T value, MemoryOrder, MemoryScope scope) { // This is a way to avoid deadlock in a warp or wave front @@ -169,7 +80,7 @@ device_atomic_compare_exchange( } template -__device__ std::enable_if_t<(sizeof(T) != 8) && (sizeof(T) != 4), T> +__device__ std::enable_if_t::value, T> device_atomic_exchange(T* const dest, T value, MemoryOrder, MemoryScope scope) { // This is a way to avoid deadlock in a warp or wave front T return_val; diff --git a/lib/kokkos/tpls/desul/include/desul/atomics/Fetch_Op_CUDA.hpp b/lib/kokkos/tpls/desul/include/desul/atomics/Fetch_Op_CUDA.hpp index 69ed8bcb9f..68622758d8 100644 --- a/lib/kokkos/tpls/desul/include/desul/atomics/Fetch_Op_CUDA.hpp +++ b/lib/kokkos/tpls/desul/include/desul/atomics/Fetch_Op_CUDA.hpp @@ -69,56 +69,56 @@ inline __device__ unsigned int device_atomic_fetch_inc_mod( unsigned int* inline __device__ unsigned int device_atomic_fetch_dec_mod( unsigned int* ptr, unsigned int val, MemoryOrderRelaxed, MemoryScopeDevice) { return atomicDec(ptr, val); } // clang-format on -#define DESUL_IMPL_CUDA_DEVICE_ATOMIC_FETCH_OP(OP, TYPE) \ +#define DESUL_IMPL_CUDA_DEVICE_ATOMIC_FETCH_OP(FETCH_OP, TYPE) \ template \ - __device__ TYPE device_atomic_fetch_##OP( \ + __device__ TYPE device_atomic_##FETCH_OP( \ TYPE* ptr, TYPE val, MemoryOrder, MemoryScopeDevice) { \ __threadfence(); \ TYPE return_val = \ - device_atomic_fetch_##OP(ptr, val, MemoryOrderRelaxed(), MemoryScopeDevice()); \ + device_atomic_##FETCH_OP(ptr, val, MemoryOrderRelaxed(), MemoryScopeDevice()); \ __threadfence(); \ return return_val; \ } \ template \ - __device__ TYPE device_atomic_fetch_##OP( \ + __device__ TYPE device_atomic_##FETCH_OP( \ TYPE* ptr, TYPE val, MemoryOrder, MemoryScopeCore) { \ - return device_atomic_fetch_##OP(ptr, val, MemoryOrder(), MemoryScopeDevice()); \ + return device_atomic_##FETCH_OP(ptr, val, MemoryOrder(), MemoryScopeDevice()); \ } -#define DESUL_IMPL_CUDA_DEVICE_ATOMIC_FETCH_OP_INTEGRAL(OP) \ - DESUL_IMPL_CUDA_DEVICE_ATOMIC_FETCH_OP(OP, int) \ - DESUL_IMPL_CUDA_DEVICE_ATOMIC_FETCH_OP(OP, unsigned int) \ - DESUL_IMPL_CUDA_DEVICE_ATOMIC_FETCH_OP(OP, unsigned long long) +#define DESUL_IMPL_CUDA_DEVICE_ATOMIC_FETCH_OP_INTEGRAL(FETCH_OP) \ + DESUL_IMPL_CUDA_DEVICE_ATOMIC_FETCH_OP(FETCH_OP, int) \ + DESUL_IMPL_CUDA_DEVICE_ATOMIC_FETCH_OP(FETCH_OP, unsigned int) \ + DESUL_IMPL_CUDA_DEVICE_ATOMIC_FETCH_OP(FETCH_OP, unsigned long long) #ifdef DESUL_CUDA_ARCH_IS_PRE_PASCAL -#define DESUL_IMPL_CUDA_DEVICE_ATOMIC_FETCH_OP_FLOATING_POINT(OP) \ - DESUL_IMPL_CUDA_DEVICE_ATOMIC_FETCH_OP(OP, float) +#define DESUL_IMPL_CUDA_DEVICE_ATOMIC_FETCH_OP_FLOATING_POINT(FETCH_OP) \ + DESUL_IMPL_CUDA_DEVICE_ATOMIC_FETCH_OP(FETCH_OP, float) #else -#define DESUL_IMPL_CUDA_DEVICE_ATOMIC_FETCH_OP_FLOATING_POINT(OP) \ - DESUL_IMPL_CUDA_DEVICE_ATOMIC_FETCH_OP(OP, float) \ - DESUL_IMPL_CUDA_DEVICE_ATOMIC_FETCH_OP(OP, double) +#define DESUL_IMPL_CUDA_DEVICE_ATOMIC_FETCH_OP_FLOATING_POINT(FETCH_OP) \ + DESUL_IMPL_CUDA_DEVICE_ATOMIC_FETCH_OP(FETCH_OP, float) \ + DESUL_IMPL_CUDA_DEVICE_ATOMIC_FETCH_OP(FETCH_OP, double) #endif -DESUL_IMPL_CUDA_DEVICE_ATOMIC_FETCH_OP_INTEGRAL(min) -DESUL_IMPL_CUDA_DEVICE_ATOMIC_FETCH_OP_INTEGRAL(max) -DESUL_IMPL_CUDA_DEVICE_ATOMIC_FETCH_OP_INTEGRAL(and) -DESUL_IMPL_CUDA_DEVICE_ATOMIC_FETCH_OP_INTEGRAL(or) -DESUL_IMPL_CUDA_DEVICE_ATOMIC_FETCH_OP_INTEGRAL(xor) +DESUL_IMPL_CUDA_DEVICE_ATOMIC_FETCH_OP_INTEGRAL(fetch_min) +DESUL_IMPL_CUDA_DEVICE_ATOMIC_FETCH_OP_INTEGRAL(fetch_max) +DESUL_IMPL_CUDA_DEVICE_ATOMIC_FETCH_OP_INTEGRAL(fetch_and) +DESUL_IMPL_CUDA_DEVICE_ATOMIC_FETCH_OP_INTEGRAL(fetch_or) +DESUL_IMPL_CUDA_DEVICE_ATOMIC_FETCH_OP_INTEGRAL(fetch_xor) -DESUL_IMPL_CUDA_DEVICE_ATOMIC_FETCH_OP_FLOATING_POINT(add) -DESUL_IMPL_CUDA_DEVICE_ATOMIC_FETCH_OP_INTEGRAL(add) -DESUL_IMPL_CUDA_DEVICE_ATOMIC_FETCH_OP_FLOATING_POINT(sub) -DESUL_IMPL_CUDA_DEVICE_ATOMIC_FETCH_OP_INTEGRAL(sub) +DESUL_IMPL_CUDA_DEVICE_ATOMIC_FETCH_OP_FLOATING_POINT(fetch_add) +DESUL_IMPL_CUDA_DEVICE_ATOMIC_FETCH_OP_INTEGRAL(fetch_add) +DESUL_IMPL_CUDA_DEVICE_ATOMIC_FETCH_OP_FLOATING_POINT(fetch_sub) +DESUL_IMPL_CUDA_DEVICE_ATOMIC_FETCH_OP_INTEGRAL(fetch_sub) -DESUL_IMPL_CUDA_DEVICE_ATOMIC_FETCH_OP_INTEGRAL(inc) -DESUL_IMPL_CUDA_DEVICE_ATOMIC_FETCH_OP_INTEGRAL(dec) +DESUL_IMPL_CUDA_DEVICE_ATOMIC_FETCH_OP_INTEGRAL(fetch_inc) +DESUL_IMPL_CUDA_DEVICE_ATOMIC_FETCH_OP_INTEGRAL(fetch_dec) -DESUL_IMPL_CUDA_DEVICE_ATOMIC_FETCH_OP(inc_mod, unsigned int) -DESUL_IMPL_CUDA_DEVICE_ATOMIC_FETCH_OP(dec_mod, unsigned int) +DESUL_IMPL_CUDA_DEVICE_ATOMIC_FETCH_OP(fetch_inc_mod, unsigned int) +DESUL_IMPL_CUDA_DEVICE_ATOMIC_FETCH_OP(fetch_dec_mod, unsigned int) #undef DESUL_IMPL_CUDA_DEVICE_ATOMIC_FETCH_OP_FLOATING_POINT #undef DESUL_IMPL_CUDA_DEVICE_ATOMIC_FETCH_OP_INTEGRAL diff --git a/lib/kokkos/tpls/desul/include/desul/atomics/Fetch_Op_Generic.hpp b/lib/kokkos/tpls/desul/include/desul/atomics/Fetch_Op_Generic.hpp index a94ff8ef18..530195a832 100644 --- a/lib/kokkos/tpls/desul/include/desul/atomics/Fetch_Op_Generic.hpp +++ b/lib/kokkos/tpls/desul/include/desul/atomics/Fetch_Op_Generic.hpp @@ -18,38 +18,38 @@ SPDX-License-Identifier: (BSD-3-Clause) namespace desul { namespace Impl { -#define DESUL_IMPL_ATOMIC_FETCH_OP(ANNOTATION, HOST_OR_DEVICE, OP) \ - template \ - ANNOTATION T HOST_OR_DEVICE##_atomic_fetch_##OP( \ - T* const dest, const T val, MemoryOrder order, MemoryScope scope) { \ - return HOST_OR_DEVICE##_atomic_fetch_oper( \ - OP##_operator(), dest, val, order, scope); \ - } \ - template \ - ANNOTATION T HOST_OR_DEVICE##_atomic_##OP##_fetch( \ - T* const dest, const T val, MemoryOrder order, MemoryScope scope) { \ - return HOST_OR_DEVICE##_atomic_oper_fetch( \ - OP##_operator(), dest, val, order, scope); \ +#define DESUL_IMPL_ATOMIC_FETCH_OP(ANNOTATION, HOST_OR_DEVICE, FETCH_OP, OP_FETCH) \ + template \ + ANNOTATION T HOST_OR_DEVICE##_atomic_##FETCH_OP( \ + T* const dest, const T val, MemoryOrder order, MemoryScope scope) { \ + return HOST_OR_DEVICE##_atomic_fetch_oper( \ + OP_FETCH##_operator(), dest, val, order, scope); \ + } \ + template \ + ANNOTATION T HOST_OR_DEVICE##_atomic_##OP_FETCH( \ + T* const dest, const T val, MemoryOrder order, MemoryScope scope) { \ + return HOST_OR_DEVICE##_atomic_oper_fetch( \ + OP_FETCH##_operator(), dest, val, order, scope); \ } -#define DESUL_IMPL_ATOMIC_FETCH_OP_HOST_AND_DEVICE(OP) \ - DESUL_IMPL_ATOMIC_FETCH_OP(DESUL_IMPL_HOST_FUNCTION, host, OP) \ - DESUL_IMPL_ATOMIC_FETCH_OP(DESUL_IMPL_DEVICE_FUNCTION, device, OP) +#define DESUL_IMPL_ATOMIC_FETCH_OP_HOST_AND_DEVICE(FETCH_OP, OP_FETCH) \ + DESUL_IMPL_ATOMIC_FETCH_OP(DESUL_IMPL_HOST_FUNCTION, host, FETCH_OP, OP_FETCH) \ + DESUL_IMPL_ATOMIC_FETCH_OP(DESUL_IMPL_DEVICE_FUNCTION, device, FETCH_OP, OP_FETCH) -DESUL_IMPL_ATOMIC_FETCH_OP_HOST_AND_DEVICE(add) -DESUL_IMPL_ATOMIC_FETCH_OP_HOST_AND_DEVICE(sub) -DESUL_IMPL_ATOMIC_FETCH_OP_HOST_AND_DEVICE(max) -DESUL_IMPL_ATOMIC_FETCH_OP_HOST_AND_DEVICE(min) -DESUL_IMPL_ATOMIC_FETCH_OP_HOST_AND_DEVICE(mul) -DESUL_IMPL_ATOMIC_FETCH_OP_HOST_AND_DEVICE(div) -DESUL_IMPL_ATOMIC_FETCH_OP_HOST_AND_DEVICE(mod) -DESUL_IMPL_ATOMIC_FETCH_OP_HOST_AND_DEVICE(and) -DESUL_IMPL_ATOMIC_FETCH_OP_HOST_AND_DEVICE(or) -DESUL_IMPL_ATOMIC_FETCH_OP_HOST_AND_DEVICE(xor) -DESUL_IMPL_ATOMIC_FETCH_OP_HOST_AND_DEVICE(nand) +DESUL_IMPL_ATOMIC_FETCH_OP_HOST_AND_DEVICE(fetch_add, add_fetch) +DESUL_IMPL_ATOMIC_FETCH_OP_HOST_AND_DEVICE(fetch_sub, sub_fetch) +DESUL_IMPL_ATOMIC_FETCH_OP_HOST_AND_DEVICE(fetch_max, max_fetch) +DESUL_IMPL_ATOMIC_FETCH_OP_HOST_AND_DEVICE(fetch_min, min_fetch) +DESUL_IMPL_ATOMIC_FETCH_OP_HOST_AND_DEVICE(fetch_mul, mul_fetch) +DESUL_IMPL_ATOMIC_FETCH_OP_HOST_AND_DEVICE(fetch_div, div_fetch) +DESUL_IMPL_ATOMIC_FETCH_OP_HOST_AND_DEVICE(fetch_mod, mod_fetch) +DESUL_IMPL_ATOMIC_FETCH_OP_HOST_AND_DEVICE(fetch_and, and_fetch) +DESUL_IMPL_ATOMIC_FETCH_OP_HOST_AND_DEVICE(fetch_or, or_fetch) +DESUL_IMPL_ATOMIC_FETCH_OP_HOST_AND_DEVICE(fetch_xor, xor_fetch) +DESUL_IMPL_ATOMIC_FETCH_OP_HOST_AND_DEVICE(fetch_nand, nand_fetch) -DESUL_IMPL_ATOMIC_FETCH_OP_HOST_AND_DEVICE(inc_mod) -DESUL_IMPL_ATOMIC_FETCH_OP_HOST_AND_DEVICE(dec_mod) +DESUL_IMPL_ATOMIC_FETCH_OP_HOST_AND_DEVICE(fetch_inc_mod, inc_mod_fetch) +DESUL_IMPL_ATOMIC_FETCH_OP_HOST_AND_DEVICE(fetch_dec_mod, dec_mod_fetch) #undef DESUL_IMPL_ATOMIC_FETCH_OP_HOST_AND_DEVICE #undef DESUL_IMPL_ATOMIC_FETCH_OP @@ -59,13 +59,13 @@ DESUL_IMPL_ATOMIC_FETCH_OP_HOST_AND_DEVICE(dec_mod) ANNOTATION T HOST_OR_DEVICE##_atomic_fetch_##OP( \ T* const dest, const unsigned int val, MemoryOrder order, MemoryScope scope) { \ return HOST_OR_DEVICE##_atomic_fetch_oper( \ - OP##_operator(), dest, val, order, scope); \ + OP##_fetch_operator(), dest, val, order, scope); \ } \ template \ ANNOTATION T HOST_OR_DEVICE##_atomic_##OP##_fetch( \ T* const dest, const unsigned int val, MemoryOrder order, MemoryScope scope) { \ return HOST_OR_DEVICE##_atomic_oper_fetch( \ - OP##_operator(), dest, val, order, scope); \ + OP##_fetch_operator(), dest, val, order, scope); \ } #define DESUL_IMPL_ATOMIC_FETCH_OP_SHIFT_HOST_AND_DEVICE(OP) \ @@ -78,19 +78,21 @@ DESUL_IMPL_ATOMIC_FETCH_OP_SHIFT_HOST_AND_DEVICE(rshift) #undef DESUL_IMPL_ATOMIC_FETCH_OP_SHIFT_HOST_AND_DEVICE #undef DESUL_IMPL_ATOMIC_FETCH_OP_SHIFT -#define DESUL_IMPL_ATOMIC_LOAD_AND_STORE(ANNOTATION, HOST_OR_DEVICE) \ - template \ - ANNOTATION T HOST_OR_DEVICE##_atomic_load( \ - const T* const dest, MemoryOrder order, MemoryScope scope) { \ - return HOST_OR_DEVICE##_atomic_fetch_oper( \ - load_operator(), const_cast(dest), T(), order, scope); \ - } \ - \ - template \ - ANNOTATION void HOST_OR_DEVICE##_atomic_store( \ - T* const dest, const T val, MemoryOrder order, MemoryScope scope) { \ - (void)HOST_OR_DEVICE##_atomic_fetch_oper( \ - store_operator(), dest, val, order, scope); \ +// NOTE: using atomic_oper_fetch in the fallback implementation of atomic_store to avoid +// reading potentially uninitialized values which would yield undefined behavior. +#define DESUL_IMPL_ATOMIC_LOAD_AND_STORE(ANNOTATION, HOST_OR_DEVICE) \ + template \ + ANNOTATION T HOST_OR_DEVICE##_atomic_load( \ + const T* const dest, MemoryOrder order, MemoryScope scope) { \ + return HOST_OR_DEVICE##_atomic_fetch_oper( \ + load_fetch_operator(), const_cast(dest), T(), order, scope); \ + } \ + \ + template \ + ANNOTATION void HOST_OR_DEVICE##_atomic_store( \ + T* const dest, const T val, MemoryOrder order, MemoryScope scope) { \ + (void)HOST_OR_DEVICE##_atomic_oper_fetch( \ + store_fetch_operator(), dest, val, order, scope); \ } DESUL_IMPL_ATOMIC_LOAD_AND_STORE(DESUL_IMPL_HOST_FUNCTION, host) diff --git a/lib/kokkos/tpls/desul/include/desul/atomics/Fetch_Op_HIP.hpp b/lib/kokkos/tpls/desul/include/desul/atomics/Fetch_Op_HIP.hpp index e9c749809d..8d9bd86825 100644 --- a/lib/kokkos/tpls/desul/include/desul/atomics/Fetch_Op_HIP.hpp +++ b/lib/kokkos/tpls/desul/include/desul/atomics/Fetch_Op_HIP.hpp @@ -9,99 +9,108 @@ SPDX-License-Identifier: (BSD-3-Clause) #ifndef DESUL_ATOMICS_FECH_OP_HIP_HPP_ #define DESUL_ATOMICS_FECH_OP_HIP_HPP_ +#include + namespace desul { namespace Impl { -// clang-format off -inline __device__ int device_atomic_fetch_add( int* ptr, int val, MemoryOrderRelaxed, MemoryScopeDevice) { return atomicAdd(ptr, val); } -inline __device__ unsigned int device_atomic_fetch_add( unsigned int* ptr, unsigned int val, MemoryOrderRelaxed, MemoryScopeDevice) { return atomicAdd(ptr, val); } -inline __device__ unsigned long long device_atomic_fetch_add(unsigned long long* ptr, unsigned long long val, MemoryOrderRelaxed, MemoryScopeDevice) { return atomicAdd(ptr, val); } -inline __device__ float device_atomic_fetch_add( float* ptr, float val, MemoryOrderRelaxed, MemoryScopeDevice) { return atomicAdd(ptr, val); } -inline __device__ double device_atomic_fetch_add( double* ptr, double val, MemoryOrderRelaxed, MemoryScopeDevice) { return atomicAdd(ptr, val); } - -inline __device__ int device_atomic_fetch_sub( int* ptr, int val, MemoryOrderRelaxed, MemoryScopeDevice) { return atomicSub(ptr, val); } -inline __device__ unsigned int device_atomic_fetch_sub( unsigned int* ptr, unsigned int val, MemoryOrderRelaxed, MemoryScopeDevice) { return atomicSub(ptr, val); } -inline __device__ unsigned long long device_atomic_fetch_sub(unsigned long long* ptr, unsigned long long val, MemoryOrderRelaxed, MemoryScopeDevice) { return atomicAdd(ptr, -val); } -inline __device__ float device_atomic_fetch_sub( float* ptr, float val, MemoryOrderRelaxed, MemoryScopeDevice) { return atomicAdd(ptr, -val); } -inline __device__ double device_atomic_fetch_sub( double* ptr, double val, MemoryOrderRelaxed, MemoryScopeDevice) { return atomicAdd(ptr, -val); } - -inline __device__ int device_atomic_fetch_min( int* ptr, int val, MemoryOrderRelaxed, MemoryScopeDevice) { return atomicMin(ptr, val); } -inline __device__ unsigned int device_atomic_fetch_min( unsigned int* ptr, unsigned int val, MemoryOrderRelaxed, MemoryScopeDevice) { return atomicMin(ptr, val); } -inline __device__ unsigned long long device_atomic_fetch_min(unsigned long long* ptr, unsigned long long val, MemoryOrderRelaxed, MemoryScopeDevice) { return atomicMin(ptr, val); } - -inline __device__ int device_atomic_fetch_max( int* ptr, int val, MemoryOrderRelaxed, MemoryScopeDevice) { return atomicMax(ptr, val); } -inline __device__ unsigned int device_atomic_fetch_max( unsigned int* ptr, unsigned int val, MemoryOrderRelaxed, MemoryScopeDevice) { return atomicMax(ptr, val); } -inline __device__ unsigned long long device_atomic_fetch_max(unsigned long long* ptr, unsigned long long val, MemoryOrderRelaxed, MemoryScopeDevice) { return atomicMax(ptr, val); } - -inline __device__ int device_atomic_fetch_and( int* ptr, int val, MemoryOrderRelaxed, MemoryScopeDevice) { return atomicAnd(ptr, val); } -inline __device__ unsigned int device_atomic_fetch_and( unsigned int* ptr, unsigned int val, MemoryOrderRelaxed, MemoryScopeDevice) { return atomicAnd(ptr, val); } -inline __device__ unsigned long long device_atomic_fetch_and(unsigned long long* ptr, unsigned long long val, MemoryOrderRelaxed, MemoryScopeDevice) { return atomicAnd(ptr, val); } - -inline __device__ int device_atomic_fetch_or ( int* ptr, int val, MemoryOrderRelaxed, MemoryScopeDevice) { return atomicOr (ptr, val); } -inline __device__ unsigned int device_atomic_fetch_or ( unsigned int* ptr, unsigned int val, MemoryOrderRelaxed, MemoryScopeDevice) { return atomicOr (ptr, val); } -inline __device__ unsigned long long device_atomic_fetch_or (unsigned long long* ptr, unsigned long long val, MemoryOrderRelaxed, MemoryScopeDevice) { return atomicOr (ptr, val); } - -inline __device__ int device_atomic_fetch_xor( int* ptr, int val, MemoryOrderRelaxed, MemoryScopeDevice) { return atomicXor(ptr, val); } -inline __device__ unsigned int device_atomic_fetch_xor( unsigned int* ptr, unsigned int val, MemoryOrderRelaxed, MemoryScopeDevice) { return atomicXor(ptr, val); } -inline __device__ unsigned long long device_atomic_fetch_xor(unsigned long long* ptr, unsigned long long val, MemoryOrderRelaxed, MemoryScopeDevice) { return atomicXor(ptr, val); } - -inline __device__ int device_atomic_fetch_inc( int* ptr, MemoryOrderRelaxed, MemoryScopeDevice) { return atomicAdd(ptr, 1 ); } -inline __device__ unsigned int device_atomic_fetch_inc( unsigned int* ptr, MemoryOrderRelaxed, MemoryScopeDevice) { return atomicAdd(ptr, 1u ); } -inline __device__ unsigned long long device_atomic_fetch_inc(unsigned long long* ptr, MemoryOrderRelaxed, MemoryScopeDevice) { return atomicAdd(ptr, 1ull); } - -inline __device__ int device_atomic_fetch_dec( int* ptr, MemoryOrderRelaxed, MemoryScopeDevice) { return atomicSub(ptr, 1 ); } -inline __device__ unsigned int device_atomic_fetch_dec( unsigned int* ptr, MemoryOrderRelaxed, MemoryScopeDevice) { return atomicSub(ptr, 1u ); } -inline __device__ unsigned long long device_atomic_fetch_dec(unsigned long long* ptr, MemoryOrderRelaxed, MemoryScopeDevice) { return atomicAdd(ptr, -1 ); } - -inline __device__ unsigned int device_atomic_fetch_inc_mod( unsigned int* ptr, unsigned int val, MemoryOrderRelaxed, MemoryScopeDevice) { return atomicInc(ptr, val); } -inline __device__ unsigned int device_atomic_fetch_dec_mod( unsigned int* ptr, unsigned int val, MemoryOrderRelaxed, MemoryScopeDevice) { return atomicDec(ptr, val); } -// clang-format on - -#define DESUL_IMPL_HIP_DEVICE_ATOMIC_FETCH_OP(OP, TYPE) \ - template \ - __device__ TYPE device_atomic_fetch_##OP( \ - TYPE* ptr, TYPE val, MemoryOrder, MemoryScopeDevice) { \ - __threadfence(); \ - TYPE return_val = \ - device_atomic_fetch_##OP(ptr, val, MemoryOrderRelaxed(), MemoryScopeDevice()); \ - __threadfence(); \ - return return_val; \ - } \ - template \ - __device__ TYPE device_atomic_fetch_##OP( \ - TYPE* ptr, TYPE val, MemoryOrder, MemoryScopeCore) { \ - return device_atomic_fetch_##OP(ptr, val, MemoryOrder(), MemoryScopeDevice()); \ +#define DESUL_IMPL_HIP_ATOMIC_FETCH_OP(OP, T) \ + template \ + __device__ inline T device_atomic_fetch_##OP( \ + T* ptr, T val, MemoryOrder, MemoryScope) { \ + return __hip_atomic_fetch_##OP(ptr, \ + val, \ + HIPMemoryOrder::value, \ + HIPMemoryScope::value); \ } -#define DESUL_IMPL_HIP_DEVICE_ATOMIC_FETCH_OP_INTEGRAL(OP) \ - DESUL_IMPL_HIP_DEVICE_ATOMIC_FETCH_OP(OP, int) \ - DESUL_IMPL_HIP_DEVICE_ATOMIC_FETCH_OP(OP, unsigned int) \ - DESUL_IMPL_HIP_DEVICE_ATOMIC_FETCH_OP(OP, unsigned long long) +#define DESUL_IMPL_HIP_ATOMIC_FETCH_OP_INTEGRAL(OP) \ + DESUL_IMPL_HIP_ATOMIC_FETCH_OP(OP, int) \ + DESUL_IMPL_HIP_ATOMIC_FETCH_OP(OP, long long) \ + DESUL_IMPL_HIP_ATOMIC_FETCH_OP(OP, unsigned int) \ + DESUL_IMPL_HIP_ATOMIC_FETCH_OP(OP, unsigned long long) -#define DESUL_IMPL_HIP_DEVICE_ATOMIC_FETCH_OP_FLOATING_POINT(OP) \ - DESUL_IMPL_HIP_DEVICE_ATOMIC_FETCH_OP(OP, float) \ - DESUL_IMPL_HIP_DEVICE_ATOMIC_FETCH_OP(OP, double) +#define DESUL_IMPL_HIP_ATOMIC_FETCH_OP_FLOATING_POINT(OP) \ + DESUL_IMPL_HIP_ATOMIC_FETCH_OP(OP, float) \ + DESUL_IMPL_HIP_ATOMIC_FETCH_OP(OP, double) -DESUL_IMPL_HIP_DEVICE_ATOMIC_FETCH_OP_INTEGRAL(min) -DESUL_IMPL_HIP_DEVICE_ATOMIC_FETCH_OP_INTEGRAL(max) -DESUL_IMPL_HIP_DEVICE_ATOMIC_FETCH_OP_INTEGRAL(and) -DESUL_IMPL_HIP_DEVICE_ATOMIC_FETCH_OP_INTEGRAL(or) -DESUL_IMPL_HIP_DEVICE_ATOMIC_FETCH_OP_INTEGRAL(xor) +DESUL_IMPL_HIP_ATOMIC_FETCH_OP_INTEGRAL(add) +DESUL_IMPL_HIP_ATOMIC_FETCH_OP_INTEGRAL(min) +DESUL_IMPL_HIP_ATOMIC_FETCH_OP_INTEGRAL(max) +DESUL_IMPL_HIP_ATOMIC_FETCH_OP_INTEGRAL(and) +DESUL_IMPL_HIP_ATOMIC_FETCH_OP_INTEGRAL(or) +DESUL_IMPL_HIP_ATOMIC_FETCH_OP_INTEGRAL(xor) +DESUL_IMPL_HIP_ATOMIC_FETCH_OP_FLOATING_POINT(add) +// atomic min/max gives the wrong results (tested with ROCm 6.0 on Frontier) +// DESUL_IMPL_HIP_ATOMIC_FETCH_OP_FLOATING_POINT(min) +// DESUL_IMPL_HIP_ATOMIC_FETCH_OP_FLOATING_POINT(max) -DESUL_IMPL_HIP_DEVICE_ATOMIC_FETCH_OP_FLOATING_POINT(add) -DESUL_IMPL_HIP_DEVICE_ATOMIC_FETCH_OP_INTEGRAL(add) -DESUL_IMPL_HIP_DEVICE_ATOMIC_FETCH_OP_FLOATING_POINT(sub) -DESUL_IMPL_HIP_DEVICE_ATOMIC_FETCH_OP_INTEGRAL(sub) +#undef DESUL_IMPL_HIP_ATOMIC_FETCH_OP_FLOATING_POINT +#undef DESUL_IMPL_HIP_ATOMIC_FETCH_OP_INTEGRAL +#undef DESUL_IMPL_HIP_ATOMIC_FETCH_OP -DESUL_IMPL_HIP_DEVICE_ATOMIC_FETCH_OP_INTEGRAL(inc) -DESUL_IMPL_HIP_DEVICE_ATOMIC_FETCH_OP_INTEGRAL(dec) +#define DESUL_IMPL_HIP_ATOMIC_FETCH_SUB(T) \ + template \ + __device__ inline T device_atomic_fetch_sub( \ + T* ptr, T val, MemoryOrder, MemoryScope) { \ + return __hip_atomic_fetch_add(ptr, \ + -val, \ + HIPMemoryOrder::value, \ + HIPMemoryScope::value); \ + } -DESUL_IMPL_HIP_DEVICE_ATOMIC_FETCH_OP(inc_mod, unsigned int) -DESUL_IMPL_HIP_DEVICE_ATOMIC_FETCH_OP(dec_mod, unsigned int) +DESUL_IMPL_HIP_ATOMIC_FETCH_SUB(int) +DESUL_IMPL_HIP_ATOMIC_FETCH_SUB(long long) +DESUL_IMPL_HIP_ATOMIC_FETCH_SUB(unsigned int) +DESUL_IMPL_HIP_ATOMIC_FETCH_SUB(unsigned long long) +DESUL_IMPL_HIP_ATOMIC_FETCH_SUB(float) +DESUL_IMPL_HIP_ATOMIC_FETCH_SUB(double) -#undef DESUL_IMPL_HIP_DEVICE_ATOMIC_FETCH_OP_FLOATING_POINT -#undef DESUL_IMPL_HIP_DEVICE_ATOMIC_FETCH_OP_INTEGRAL -#undef DESUL_IMPL_HIP_DEVICE_ATOMIC_FETCH_OP +#undef DESUL_IMPL_HIP_ATOMIC_FETCH_SUB + +#define DESUL_IMPL_HIP_ATOMIC_FETCH_INC(T) \ + template \ + __device__ inline T device_atomic_fetch_inc(T* ptr, MemoryOrder, MemoryScope) { \ + return __hip_atomic_fetch_add(ptr, \ + 1, \ + HIPMemoryOrder::value, \ + HIPMemoryScope::value); \ + } \ + template \ + __device__ inline T device_atomic_fetch_dec(T* ptr, MemoryOrder, MemoryScope) { \ + return __hip_atomic_fetch_add(ptr, \ + -1, \ + HIPMemoryOrder::value, \ + HIPMemoryScope::value); \ + } + +DESUL_IMPL_HIP_ATOMIC_FETCH_INC(int) +DESUL_IMPL_HIP_ATOMIC_FETCH_INC(long long) +DESUL_IMPL_HIP_ATOMIC_FETCH_INC(unsigned int) +DESUL_IMPL_HIP_ATOMIC_FETCH_INC(unsigned long long) + +#undef DESUL_IMPL_HIP_ATOMIC_FETCH_INC + +#define DESUL_IMPL_HIP_ATOMIC_FETCH_INC_MOD(MEMORY_SCOPE, MEMORY_SCOPE_STRING_LITERAL) \ + template \ + __device__ inline unsigned int device_atomic_fetch_inc_mod( \ + unsigned int* ptr, unsigned int val, MemoryOrder, MEMORY_SCOPE) { \ + return __builtin_amdgcn_atomic_inc32( \ + ptr, val, HIPMemoryOrder::value, MEMORY_SCOPE_STRING_LITERAL); \ + } \ + template \ + __device__ inline unsigned int device_atomic_fetch_dec_mod( \ + unsigned int* ptr, unsigned int val, MemoryOrder, MEMORY_SCOPE) { \ + return __builtin_amdgcn_atomic_dec32( \ + ptr, val, HIPMemoryOrder::value, MEMORY_SCOPE_STRING_LITERAL); \ + } + +DESUL_IMPL_HIP_ATOMIC_FETCH_INC_MOD(MemoryScopeCore, "workgroup") +DESUL_IMPL_HIP_ATOMIC_FETCH_INC_MOD(MemoryScopeDevice, "agent") +DESUL_IMPL_HIP_ATOMIC_FETCH_INC_MOD(MemoryScopeNode, "") +DESUL_IMPL_HIP_ATOMIC_FETCH_INC_MOD(MemoryScopeSystem, "") + +#undef DESUL_IMPL_HIP_ATOMIC_FETCH_INC_MOD } // namespace Impl } // namespace desul diff --git a/lib/kokkos/tpls/desul/include/desul/atomics/Operator_Function_Objects.hpp b/lib/kokkos/tpls/desul/include/desul/atomics/Operator_Function_Objects.hpp index be90cdbbd8..1f5159c4f8 100644 --- a/lib/kokkos/tpls/desul/include/desul/atomics/Operator_Function_Objects.hpp +++ b/lib/kokkos/tpls/desul/include/desul/atomics/Operator_Function_Objects.hpp @@ -18,7 +18,7 @@ namespace desul { namespace Impl { template -struct max_operator { +struct max_fetch_operator { DESUL_FORCEINLINE_FUNCTION static Scalar1 apply(const Scalar1& val1, const Scalar2& val2) { return (val1 > val2 ? val1 : val2); @@ -30,7 +30,7 @@ struct max_operator { }; template -struct min_operator { +struct min_fetch_operator { DESUL_FORCEINLINE_FUNCTION static Scalar1 apply(const Scalar1& val1, const Scalar2& val2) { return (val1 < val2 ? val1 : val2); @@ -70,55 +70,55 @@ constexpr DESUL_FUNCTION } template -struct add_operator { +struct add_fetch_operator { DESUL_FORCEINLINE_FUNCTION static Scalar1 apply(const Scalar1& val1, const Scalar2& val2) { return val1 + val2; } }; template -struct sub_operator { +struct sub_fetch_operator { DESUL_FORCEINLINE_FUNCTION static Scalar1 apply(const Scalar1& val1, const Scalar2& val2) { return val1 - val2; } }; template -struct mul_operator { +struct mul_fetch_operator { DESUL_FORCEINLINE_FUNCTION static Scalar1 apply(const Scalar1& val1, const Scalar2& val2) { return val1 * val2; } }; template -struct div_operator { +struct div_fetch_operator { DESUL_FORCEINLINE_FUNCTION static Scalar1 apply(const Scalar1& val1, const Scalar2& val2) { return val1 / val2; } }; template -struct mod_operator { +struct mod_fetch_operator { DESUL_FORCEINLINE_FUNCTION static Scalar1 apply(const Scalar1& val1, const Scalar2& val2) { return val1 % val2; } }; template -struct and_operator { +struct and_fetch_operator { DESUL_FORCEINLINE_FUNCTION static Scalar1 apply(const Scalar1& val1, const Scalar2& val2) { return val1 & val2; } }; template -struct or_operator { +struct or_fetch_operator { DESUL_FORCEINLINE_FUNCTION static Scalar1 apply(const Scalar1& val1, const Scalar2& val2) { return val1 | val2; } }; template -struct xor_operator { +struct xor_fetch_operator { DESUL_FORCEINLINE_FUNCTION static Scalar1 apply(const Scalar1& val1, const Scalar2& val2) { return val1 ^ val2; } }; template -struct nand_operator { +struct nand_fetch_operator { DESUL_FORCEINLINE_FUNCTION static Scalar1 apply(const Scalar1& val1, const Scalar2& val2) { return ~(val1 & val2); @@ -126,7 +126,7 @@ struct nand_operator { }; template -struct lshift_operator { +struct lshift_fetch_operator { DESUL_FORCEINLINE_FUNCTION static Scalar1 apply(const Scalar1& val1, const Scalar2& val2) { return val1 << val2; @@ -134,7 +134,7 @@ struct lshift_operator { }; template -struct rshift_operator { +struct rshift_fetch_operator { DESUL_FORCEINLINE_FUNCTION static Scalar1 apply(const Scalar1& val1, const Scalar2& val2) { return val1 >> val2; @@ -142,7 +142,7 @@ struct rshift_operator { }; template -struct inc_mod_operator { +struct inc_mod_fetch_operator { DESUL_FORCEINLINE_FUNCTION static Scalar1 apply(const Scalar1& val1, const Scalar2& val2) { return ((val1 >= val2) ? Scalar1(0) : val1 + Scalar1(1)); @@ -150,7 +150,7 @@ struct inc_mod_operator { }; template -struct dec_mod_operator { +struct dec_mod_fetch_operator { DESUL_FORCEINLINE_FUNCTION static Scalar1 apply(const Scalar1& val1, const Scalar2& val2) { return (((val1 == Scalar1(0)) | (val1 > val2)) ? val2 : (val1 - Scalar1(1))); @@ -158,13 +158,13 @@ struct dec_mod_operator { }; template -struct store_operator { +struct store_fetch_operator { DESUL_FORCEINLINE_FUNCTION static Scalar1 apply(const Scalar1&, const Scalar2& val2) { return val2; } }; template -struct load_operator { +struct load_fetch_operator { DESUL_FORCEINLINE_FUNCTION static Scalar1 apply(const Scalar1& val1, const Scalar2&) { return val1; } }; diff --git a/lib/kokkos/tpls/mdspan/include/experimental/__p0009_bits/config.hpp b/lib/kokkos/tpls/mdspan/include/experimental/__p0009_bits/config.hpp index 8e42a37ba7..24166462e7 100644 --- a/lib/kokkos/tpls/mdspan/include/experimental/__p0009_bits/config.hpp +++ b/lib/kokkos/tpls/mdspan/include/experimental/__p0009_bits/config.hpp @@ -205,7 +205,7 @@ static_assert(_MDSPAN_CPLUSPLUS >= MDSPAN_CXX_STD_14, "mdspan requires C++14 or #endif #ifndef _MDSPAN_USE_CLASS_TEMPLATE_ARGUMENT_DEDUCTION -# if (!defined(__NVCC__) || (__CUDACC_VER_MAJOR__ >= 11 && __CUDACC_VER_MINOR__ >= 7)) && \ +# if (!defined(__NVCC__) || (__CUDACC_VER_MAJOR__ * 100 + __CUDACC_VER_MINOR__ * 10 >= 1170)) && \ ((defined(__cpp_deduction_guides) && __cpp_deduction_guides >= 201703) || \ (!defined(__cpp_deduction_guides) && MDSPAN_HAS_CXX_17)) # define _MDSPAN_USE_CLASS_TEMPLATE_ARGUMENT_DEDUCTION 1 diff --git a/lib/kokkos/tpls/mdspan/include/experimental/__p0009_bits/extents.hpp b/lib/kokkos/tpls/mdspan/include/experimental/__p0009_bits/extents.hpp index 9a28c3ed5c..d58d37732d 100644 --- a/lib/kokkos/tpls/mdspan/include/experimental/__p0009_bits/extents.hpp +++ b/lib/kokkos/tpls/mdspan/include/experimental/__p0009_bits/extents.hpp @@ -16,12 +16,15 @@ #pragma once #include "dynamic_extent.hpp" +#include "utility.hpp" #ifdef __cpp_lib_span #include #endif #include +#include +#include #include namespace MDSPAN_IMPL_STANDARD_NAMESPACE { @@ -30,6 +33,7 @@ namespace detail { // Function used to check compatibility of extents in converting constructor // can't be a private member function for some reason. template +MDSPAN_INLINE_FUNCTION static constexpr std::integral_constant __check_compatible_extents( std::integral_constant, std::integer_sequence, @@ -46,6 +50,7 @@ struct __compare_extent_compatible : std::integral_constant +MDSPAN_INLINE_FUNCTION static constexpr std::integral_constant< bool, _MDSPAN_FOLD_AND(__compare_extent_compatible::value)> __check_compatible_extents( @@ -59,8 +64,8 @@ template MDSPAN_INLINE_FUNCTION static constexpr bool are_valid_indices() { return - (std::is_convertible::value && ... && true) && - (std::is_nothrow_constructible::value && ... && true); + _MDSPAN_FOLD_AND(std::is_convertible::value) && + _MDSPAN_FOLD_AND(std::is_nothrow_constructible::value); } // ------------------------------------------------------------------ @@ -538,14 +543,9 @@ public: MDSPAN_INLINE_FUNCTION friend constexpr bool operator==(const extents &lhs, const extents &rhs) noexcept { - if constexpr (rank() != extents::rank()) { - return false; - } else { - using common_t = std::common_type_t; - for (size_type r = 0; r < m_rank; r++) - if(static_cast(rhs.extent(r)) != static_cast(lhs.extent(r))) return false; - } - return true; + return + rank() == extents::rank() && + detail::rankwise_equal(detail::with_rank{}, rhs, lhs, detail::extent); } #if !(MDSPAN_HAS_CXX_20) @@ -614,5 +614,80 @@ static #endif constexpr bool __is_extents_v = __is_extents::value; +template +MDSPAN_INLINE_FUNCTION +constexpr void +check_lower_bound(InputIndexType user_index, + ExtentsIndexType /* current_extent */, + std::true_type /* is_signed */) +{ + (void) user_index; // prevent unused variable warning +#ifdef _MDSPAN_DEBUG + assert(static_cast(user_index) >= 0); +#endif +} + +template +MDSPAN_INLINE_FUNCTION +constexpr void +check_lower_bound(InputIndexType /* user_index */, + ExtentsIndexType /* current_extent */, + std::false_type /* is_signed */) +{} + +template +MDSPAN_INLINE_FUNCTION +constexpr void +check_upper_bound(InputIndexType user_index, + ExtentsIndexType current_extent) +{ + (void) user_index; // prevent unused variable warnings + (void) current_extent; +#ifdef _MDSPAN_DEBUG + assert(static_cast(user_index) < current_extent); +#endif +} + +// Returning true to use AND fold instead of comma +// CPP14 mode doesn't like the use of void expressions +// with the way the _MDSPAN_FOLD_AND is set up +template +MDSPAN_INLINE_FUNCTION +constexpr bool +check_one_index(InputIndex user_index, + ExtentsIndexType current_extent) +{ + check_lower_bound(user_index, current_extent, + std::integral_constant::value>{}); + check_upper_bound(user_index, current_extent); + return true; +} + +template +MDSPAN_INLINE_FUNCTION +constexpr void +check_all_indices_helper(std::index_sequence, + const extents& exts, + Indices... indices) +{ + // Suppress warning about statement has no effect + (void) _MDSPAN_FOLD_AND( + (check_one_index(indices, exts.extent(RankIndices))) + ); +} + +template +MDSPAN_INLINE_FUNCTION +constexpr void +check_all_indices(const extents& exts, + Indices... indices) +{ + check_all_indices_helper(std::make_index_sequence(), + exts, indices...); +} + } // namespace detail } // namespace MDSPAN_IMPL_STANDARD_NAMESPACE diff --git a/lib/kokkos/tpls/mdspan/include/experimental/__p0009_bits/layout_left.hpp b/lib/kokkos/tpls/mdspan/include/experimental/__p0009_bits/layout_left.hpp index 83ed9ef7fe..222fba7aa0 100644 --- a/lib/kokkos/tpls/mdspan/include/experimental/__p0009_bits/layout_left.hpp +++ b/lib/kokkos/tpls/mdspan/include/experimental/__p0009_bits/layout_left.hpp @@ -18,8 +18,11 @@ #include "macros.hpp" #include "trait_backports.hpp" #include "extents.hpp" +#include "layout_stride.hpp" +#include "utility.hpp" +#if MDSPAN_HAS_CXX_17 #include "../__p2642_bits/layout_padded_fwd.hpp" -#include +#endif #include namespace MDSPAN_IMPL_STANDARD_NAMESPACE { @@ -133,11 +136,11 @@ class layout_left::mapping { : __extents(__other.extents()) { MDSPAN_IMPL_PROPOSED_NAMESPACE::detail:: - check_padded_layout_converting_constructor_mandates(); + check_padded_layout_converting_constructor_mandates< + extents_type, _Mapping>(detail::with_rank{}); MDSPAN_IMPL_PROPOSED_NAMESPACE::detail:: check_padded_layout_converting_constructor_preconditions< - extents_type>(__other); + extents_type>(detail::with_rank{}, __other); } #endif @@ -156,17 +159,7 @@ class layout_left::mapping { * TODO: check precondition * other.required_span_size() is a representable value of type index_type */ - #if !defined(_MDSPAN_HAS_CUDA) && !defined(_MDSPAN_HAS_HIP) && !defined(NDEBUG) - if constexpr (extents_type::rank() > 0) { - index_type stride = 1; - using common_t = std::common_type_t; - for(rank_type r=0; r<__extents.rank(); r++) { - if(static_cast(stride) != static_cast(other.stride(r))) - std::abort(); // ("Assigning layout_stride to layout_left with invalid strides."); - stride *= __extents.extent(r); - } - } - #endif + detail::validate_strides(detail::with_rank{}, layout_left{}, __extents, other); } MDSPAN_INLINE_FUNCTION_DEFAULTED _MDSPAN_CONSTEXPR_14_DEFAULTED mapping& operator=(mapping const&) noexcept = default; @@ -194,6 +187,9 @@ class layout_left::mapping { ) _MDSPAN_HOST_DEVICE constexpr index_type operator()(Indices... idxs) const noexcept { +#if ! defined(NDEBUG) + detail::check_all_indices(this->extents(), idxs...); +#endif // ! NDEBUG return __compute_offset(__rank_count<0, extents_type::rank()>(), static_cast(idxs)...); } diff --git a/lib/kokkos/tpls/mdspan/include/experimental/__p0009_bits/layout_right.hpp b/lib/kokkos/tpls/mdspan/include/experimental/__p0009_bits/layout_right.hpp index 3d3927df7b..284569f653 100644 --- a/lib/kokkos/tpls/mdspan/include/experimental/__p0009_bits/layout_right.hpp +++ b/lib/kokkos/tpls/mdspan/include/experimental/__p0009_bits/layout_right.hpp @@ -18,9 +18,11 @@ #include "macros.hpp" #include "trait_backports.hpp" #include "extents.hpp" -#include #include "layout_stride.hpp" +#include "utility.hpp" +#if MDSPAN_HAS_CXX_17 #include "../__p2642_bits/layout_padded_fwd.hpp" +#endif namespace MDSPAN_IMPL_STANDARD_NAMESPACE { @@ -134,11 +136,11 @@ class layout_right::mapping { : __extents(__other.extents()) { MDSPAN_IMPL_PROPOSED_NAMESPACE::detail:: - check_padded_layout_converting_constructor_mandates(); + check_padded_layout_converting_constructor_mandates< + extents_type, _Mapping>(detail::with_rank{}); MDSPAN_IMPL_PROPOSED_NAMESPACE::detail:: check_padded_layout_converting_constructor_preconditions< - extents_type>(__other); + extents_type>(detail::with_rank{}, __other); } #endif @@ -157,17 +159,7 @@ class layout_right::mapping { * TODO: check precondition * other.required_span_size() is a representable value of type index_type */ - #if !defined(_MDSPAN_HAS_CUDA) && !defined(_MDSPAN_HAS_HIP) && !defined(NDEBUG) - if constexpr (extents_type::rank() > 0) { - index_type stride = 1; - using common_t = std::common_type_t; - for(rank_type r=__extents.rank(); r>0; r--) { - if(static_cast(stride) != static_cast(other.stride(r-1))) - std::abort(); // ("Assigning layout_stride to layout_right with invalid strides."); - stride *= __extents.extent(r-1); - } - } - #endif + detail::validate_strides(detail::with_rank{}, layout_right{}, __extents, other); } MDSPAN_INLINE_FUNCTION_DEFAULTED _MDSPAN_CONSTEXPR_14_DEFAULTED mapping& operator=(mapping const&) noexcept = default; @@ -195,6 +187,9 @@ class layout_right::mapping { ) _MDSPAN_HOST_DEVICE constexpr index_type operator()(Indices... idxs) const noexcept { +#if ! defined(NDEBUG) + detail::check_all_indices(this->extents(), idxs...); +#endif // ! NDEBUG return __compute_offset(__rank_count<0, extents_type::rank()>(), static_cast(idxs)...); } diff --git a/lib/kokkos/tpls/mdspan/include/experimental/__p0009_bits/layout_stride.hpp b/lib/kokkos/tpls/mdspan/include/experimental/__p0009_bits/layout_stride.hpp index 15ad577d14..d6cdad2ab2 100644 --- a/lib/kokkos/tpls/mdspan/include/experimental/__p0009_bits/layout_stride.hpp +++ b/lib/kokkos/tpls/mdspan/include/experimental/__p0009_bits/layout_stride.hpp @@ -19,14 +19,16 @@ #include "extents.hpp" #include "trait_backports.hpp" #include "compressed_pair.hpp" +#include "utility.hpp" #if !defined(_MDSPAN_USE_ATTRIBUTE_NO_UNIQUE_ADDRESS) # include "no_unique_address.hpp" #endif -#include -#include #include +#include +#include + #ifdef __cpp_lib_span #include #endif @@ -38,11 +40,11 @@ namespace MDSPAN_IMPL_STANDARD_NAMESPACE { struct layout_left { template - class mapping; + class mapping; }; struct layout_right { template - class mapping; + class mapping; }; namespace detail { @@ -79,6 +81,7 @@ namespace detail { std::bool_constant::value; }; #endif + } // namespace detail struct layout_stride { @@ -199,6 +202,20 @@ struct layout_stride { return __strides_storage_t{static_cast(s[Idxs])...}; } + MDSPAN_TEMPLATE_REQUIRES( + class IntegralType, + // The is_convertible condition is added to make sfinae valid + // the extents_type::rank() > 0 is added to avoid use of non-standard zero length c-array + (std::is_convertible::value && (extents_type::rank() > 0)) + ) + MDSPAN_INLINE_FUNCTION + // despite the requirement some compilers still complain about zero length array during parsing + // making it length 1 now, but since the thing can't be instantiated due to requirement the actual + // instantiation of strides_storage will not fail despite mismatching length + static constexpr const __strides_storage_t fill_strides(mdspan_non_standard_tag, const IntegralType (&s)[extents_type::rank()>0?extents_type::rank():1]) { + return __strides_storage_t{static_cast(s[Idxs])...}; + } + #ifdef __cpp_lib_span template MDSPAN_INLINE_FUNCTION @@ -225,7 +242,11 @@ struct layout_stride { // Can't use defaulted parameter in the __deduction_workaround template because of a bug in MSVC warning C4348. using __impl = __deduction_workaround>; - static constexpr __strides_storage_t strides_storage(std::true_type) { + static constexpr __strides_storage_t strides_storage(detail::with_rank<0>) { + return {}; + } + template + static constexpr __strides_storage_t strides_storage(detail::with_rank) { __strides_storage_t s{}; extents_type e; @@ -237,9 +258,6 @@ struct layout_stride { return s; } - static constexpr __strides_storage_t strides_storage(std::false_type) { - return {}; - } //---------------------------------------------------------------------------- @@ -262,7 +280,7 @@ struct layout_stride { : __base_t(__base_t{__member_pair_t( #endif extents_type(), - __strides_storage_t(strides_storage(std::integral_constant 0)>{})) + __strides_storage_t(strides_storage(detail::with_rank{})) #if defined(_MDSPAN_USE_ATTRIBUTE_NO_UNIQUE_ADDRESS) } #else @@ -309,6 +327,48 @@ struct layout_stride { */ } + MDSPAN_TEMPLATE_REQUIRES( + class IntegralTypes, + /* requires */ ( + // MSVC 19.32 does not like using index_type here, requires the typename Extents::index_type + // error C2641: cannot deduce template arguments for 'MDSPAN_IMPL_STANDARD_NAMESPACE::layout_stride::mapping' + _MDSPAN_TRAIT(std::is_convertible, const std::remove_const_t&, typename Extents::index_type) && + _MDSPAN_TRAIT(std::is_nothrow_constructible, typename Extents::index_type, const std::remove_const_t&) && + (Extents::rank() > 0) + ) + ) + MDSPAN_INLINE_FUNCTION + constexpr + mapping( + mdspan_non_standard_tag, + extents_type const& e, + // despite the requirement some compilers still complain about zero length array during parsing + // making it length 1 now, but since the thing can't be instantiated due to requirement the actual + // instantiation of strides_storage will not fail despite mismatching length + IntegralTypes (&s)[extents_type::rank()>0?extents_type::rank():1] + ) noexcept +#if defined(_MDSPAN_USE_ATTRIBUTE_NO_UNIQUE_ADDRESS) + : __members{ +#else + : __base_t(__base_t{__member_pair_t( +#endif + e, __strides_storage_t(__impl::fill_strides(mdspan_non_standard, s)) +#if defined(_MDSPAN_USE_ATTRIBUTE_NO_UNIQUE_ADDRESS) + } +#else + )}) +#endif + { + /* + * TODO: check preconditions + * - s[i] > 0 is true for all i in the range [0, rank_ ). + * - REQUIRED-SPAN-SIZE(e, s) is a representable value of type index_type ([basic.fundamental]). + * - If rank_ is greater than 0, then there exists a permutation P of the integers in the + * range [0, rank_), such that s[ pi ] >= s[ pi − 1 ] * e.extent( pi − 1 ) is true for + * all i in the range [1, rank_ ), where pi is the ith element of P. + */ + } + #ifdef __cpp_lib_span MDSPAN_TEMPLATE_REQUIRES( class IntegralTypes, @@ -434,6 +494,9 @@ struct layout_stride { ) MDSPAN_FORCE_INLINE_FUNCTION constexpr index_type operator()(Indices... idxs) const noexcept { +#if ! defined(NDEBUG) + detail::check_all_indices(this->extents(), idxs...); +#endif // ! NDEBUG return static_cast(__impl::_call_op_impl(*this, static_cast(idxs)...)); } @@ -444,32 +507,48 @@ struct layout_stride { MDSPAN_INLINE_FUNCTION static constexpr bool is_always_strided() noexcept { return true; } MDSPAN_INLINE_FUNCTION static constexpr bool is_unique() noexcept { return true; } - MDSPAN_INLINE_FUNCTION _MDSPAN_CONSTEXPR_14 bool is_exhaustive() const noexcept { - if constexpr (extents_type::rank() == 0) - return true; - else { - index_type span_size = required_span_size(); - if (span_size == static_cast(0)) { - if constexpr (extents_type::rank() == 1) { - return stride(0) == 1; - } else { - rank_type r_largest = 0; - for (rank_type r = 1; r < extents_type::rank(); r++) { - if (stride(r) > stride(r_largest)) { - r_largest = r; - } - } - for (rank_type r = 0; r < extents_type::rank(); r++) { - if (extents().extent(r) == 0 && r != r_largest) { - return false; - } - } - return true; - } - } else { - return required_span_size() == __get_size(extents(), std::make_index_sequence()); + + private: + constexpr bool exhaustive_for_nonzero_span_size() const + { + return required_span_size() == __get_size(extents(), std::make_index_sequence()); + } + + constexpr bool is_exhaustive_impl(detail::with_rank<0>) const + { + return true; + } + constexpr bool is_exhaustive_impl(detail::with_rank<1>) const + { + if (required_span_size() != static_cast(0)) { + return exhaustive_for_nonzero_span_size(); + } + return stride(0) == 1; + } + template + constexpr bool is_exhaustive_impl(detail::with_rank) const + { + if (required_span_size() != static_cast(0)) { + return exhaustive_for_nonzero_span_size(); + } + + rank_type r_largest = 0; + for (rank_type r = 1; r < extents_type::rank(); r++) { + if (stride(r) > stride(r_largest)) { + r_largest = r; } } + for (rank_type r = 0; r < extents_type::rank(); r++) { + if (extents().extent(r) == 0 && r != r_largest) { + return false; + } + } + return true; + } + + public: + MDSPAN_INLINE_FUNCTION _MDSPAN_CONSTEXPR_14 bool is_exhaustive() const noexcept { + return is_exhaustive_impl(detail::with_rank{}); } MDSPAN_INLINE_FUNCTION static constexpr bool is_strided() noexcept { return true; } @@ -498,15 +577,9 @@ struct layout_stride { #endif MDSPAN_INLINE_FUNCTION friend constexpr bool operator==(const mapping& x, const StridedLayoutMapping& y) noexcept { - bool strides_match = true; - if constexpr (extents_type::rank() > 0) { - using common_t = std::common_type_t; - for(rank_type r = 0; r < extents_type::rank(); r++) - strides_match = strides_match && (static_cast(x.stride(r)) == static_cast(y.stride(r))); - } return (x.extents() == y.extents()) && (__impl::__OFFSET(y) == static_cast(0)) && - strides_match; + detail::rankwise_equal(detail::with_rank{}, x, y, detail::stride); } // This one is not technically part of the proposal. Just here to make implementation a bit more optimal hopefully @@ -532,7 +605,7 @@ struct layout_stride { ) MDSPAN_INLINE_FUNCTION friend constexpr bool operator!=(const mapping& x, const StridedLayoutMapping& y) noexcept { - return not (x == y); + return !(x == y); } MDSPAN_TEMPLATE_REQUIRES( @@ -561,4 +634,34 @@ struct layout_stride { }; }; +namespace detail { + +template +constexpr void validate_strides(with_rank<0>, Layout, const Extents&, const Mapping&) +{} + +template +constexpr void validate_strides(with_rank, Layout, const Extents& ext, const Mapping& other) +{ + static_assert(std::is_same::value && + (std::is_same::value || + std::is_same::value) + , "This function is only intended to validate construction of " + "a layout_left or layout_right mapping from a layout_stride mapping."); + + constexpr auto is_left = std::is_same::value; + + typename Extents::index_type expected_stride = 1; + + for (std::size_t r = 0; r < N; r++) { + const std::size_t s = is_left ? r : N - 1 - r; + + MDSPAN_IMPL_PRECONDITION(common_integral_compare(expected_stride, other.stride(s)) + && "invalid strides for layout_{left,right}"); + + expected_stride *= ext.extent(s); + } +} + +} // namespace detail } // end namespace MDSPAN_IMPL_STANDARD_NAMESPACE diff --git a/lib/kokkos/tpls/mdspan/include/experimental/__p0009_bits/macros.hpp b/lib/kokkos/tpls/mdspan/include/experimental/__p0009_bits/macros.hpp index 3eeb39755c..b60c426177 100644 --- a/lib/kokkos/tpls/mdspan/include/experimental/__p0009_bits/macros.hpp +++ b/lib/kokkos/tpls/mdspan/include/experimental/__p0009_bits/macros.hpp @@ -18,7 +18,12 @@ #include "config.hpp" +#include +#include #include // std::is_void +#if defined(_MDSPAN_HAS_CUDA) || defined(_MDSPAN_HAS_HIP) || defined(_MDSPAN_HAS_SYCL) +#include "assert.h" +#endif #ifndef _MDSPAN_HOST_DEVICE # if defined(_MDSPAN_HAS_CUDA) || defined(_MDSPAN_HAS_HIP) @@ -101,6 +106,69 @@ #define MDSPAN_IMPL_STANDARD_NAMESPACE_STRING MDSPAN_PP_STRINGIFY(MDSPAN_IMPL_STANDARD_NAMESPACE) #define MDSPAN_IMPL_PROPOSED_NAMESPACE_STRING MDSPAN_PP_STRINGIFY(MDSPAN_IMPL_STANDARD_NAMESPACE) "::" MDSPAN_PP_STRINGIFY(MDSPAN_IMPL_PROPOSED_NAMESPACE) +namespace MDSPAN_IMPL_STANDARD_NAMESPACE { +namespace detail { + +#if defined(_MDSPAN_HAS_CUDA) || defined(_MDSPAN_HAS_HIP) +MDSPAN_FUNCTION inline void default_precondition_violation_handler(const char* cond, const char* file, unsigned line) +{ + printf("%s:%u: precondition failure: `%s`\n", file, line, cond); + assert(0); +} +#elif defined(_MDSPAN_HAS_SYCL) +MDSPAN_FUNCTION inline void default_precondition_violation_handler(const char* cond, const char* file, unsigned line) +{ + sycl::ext::oneapi::experimental::printf("%s:%u: precondition failure: `%s`\n", file, line, cond); + assert(0); +} +#else +MDSPAN_FUNCTION inline void default_precondition_violation_handler(const char* cond, const char* file, unsigned line) +{ + std::fprintf(stderr, "%s:%u: precondition failure: `%s`\n", file, line, cond); + std::abort(); +} +#endif + +} // namespace detail +} // namespace MDSPAN_IMPL_STANDARD_NAMESPACE + +#ifndef MDSPAN_IMPL_PRECONDITION_VIOLATION_HANDLER +#define MDSPAN_IMPL_PRECONDITION_VIOLATION_HANDLER(cond, file, line) \ + MDSPAN_IMPL_STANDARD_NAMESPACE::detail::default_precondition_violation_handler(cond, file, line) +#endif + +#ifndef MDSPAN_IMPL_CHECK_PRECONDITION + #ifndef NDEBUG + #define MDSPAN_IMPL_CHECK_PRECONDITION 0 + #else + #define MDSPAN_IMPL_CHECK_PRECONDITION 1 + #endif +#endif + +namespace MDSPAN_IMPL_STANDARD_NAMESPACE { +namespace detail { + +template +MDSPAN_FUNCTION constexpr void precondition(const char* cond, const char* file, unsigned line) +{ + if (!check) { return; } + // in case the macro doesn't use the arguments for custom macros + (void) cond; + (void) file; + (void) line; + MDSPAN_IMPL_PRECONDITION_VIOLATION_HANDLER(cond, file, line); +} + +} // namespace detail +} // namespace MDSPAN_IMPL_STANDARD_NAMESPACE + +#define MDSPAN_IMPL_PRECONDITION(...) \ + do { \ + if (!(__VA_ARGS__)) { \ + MDSPAN_IMPL_STANDARD_NAMESPACE::detail::precondition(#__VA_ARGS__, __FILE__, __LINE__); \ + } \ + } while (0) + // end Preprocessor helpers }}}1 //============================================================================== @@ -574,7 +642,7 @@ __fold_left_assign_impl(Args&&... args) { template -constexpr __mdspan_enable_fold_comma __fold_comma_impl(Args&&... args) noexcept { return { }; } +constexpr __mdspan_enable_fold_comma __fold_comma_impl(Args&&...) noexcept { return { }; } template struct __bools; diff --git a/lib/kokkos/tpls/mdspan/include/experimental/__p0009_bits/mdspan.hpp b/lib/kokkos/tpls/mdspan/include/experimental/__p0009_bits/mdspan.hpp index d6ec49e65b..23114aa550 100644 --- a/lib/kokkos/tpls/mdspan/include/experimental/__p0009_bits/mdspan.hpp +++ b/lib/kokkos/tpls/mdspan/include/experimental/__p0009_bits/mdspan.hpp @@ -34,6 +34,8 @@ class mdspan private: static_assert(detail::__is_extents_v, MDSPAN_IMPL_STANDARD_NAMESPACE_STRING "::mdspan's Extents template parameter must be a specialization of " MDSPAN_IMPL_STANDARD_NAMESPACE_STRING "::extents."); + static_assert(std::is_same::value, + MDSPAN_IMPL_STANDARD_NAMESPACE_STRING "::mdspan's ElementType template parameter must be the same as its AccessorPolicy::element_type."); // Workaround for non-deducibility of the index sequence template parameter if it's given at the top level template @@ -321,7 +323,7 @@ public: #endif // MDSPAN_USE_PAREN_OPERATOR MDSPAN_INLINE_FUNCTION constexpr size_type size() const noexcept { - return __impl::__size(*this); + return static_cast(__impl::__size(*this)); }; MDSPAN_INLINE_FUNCTION constexpr bool empty() const noexcept { diff --git a/lib/kokkos/tpls/mdspan/include/experimental/__p0009_bits/utility.hpp b/lib/kokkos/tpls/mdspan/include/experimental/__p0009_bits/utility.hpp new file mode 100644 index 0000000000..e690cd6939 --- /dev/null +++ b/lib/kokkos/tpls/mdspan/include/experimental/__p0009_bits/utility.hpp @@ -0,0 +1,72 @@ +#pragma once + +#include +#include + +namespace MDSPAN_IMPL_STANDARD_NAMESPACE { +namespace detail { + +// type alias used for rank-based tag dispatch +// +// this is used to enable alternatives to constexpr if when building for C++14 +// +template +using with_rank = std::integral_constant; + +template +MDSPAN_INLINE_FUNCTION +constexpr bool common_integral_compare(I1 x, I2 y) +{ + static_assert(std::is_integral::value && + std::is_integral::value, ""); + + using I = std::common_type_t; + return static_cast(x) == static_cast(y); +} + +template +MDSPAN_INLINE_FUNCTION +constexpr bool rankwise_equal(with_rank<0>, const T1&, const T2&, F) +{ + return true; +} + +template +MDSPAN_INLINE_FUNCTION +constexpr bool rankwise_equal(with_rank, const T1& x, const T2& y, F func) +{ + bool match = true; + + for (std::size_t r = 0; r < N; r++) { + match = match && common_integral_compare(func(x, r), func(y, r)); + } + + return match; +} + +constexpr struct +{ + template + MDSPAN_INLINE_FUNCTION + constexpr auto operator()(const T& x, I i) const + { + return x.extent(i); + } +} extent; + +constexpr struct +{ + template + MDSPAN_INLINE_FUNCTION + constexpr auto operator()(const T& x, I i) const + { + return x.stride(i); + } +} stride; + +} // namespace detail + +constexpr struct mdspan_non_standard_tag { +} mdspan_non_standard; + +} // namespace MDSPAN_IMPL_STANDARD_NAMESPACE diff --git a/lib/kokkos/core/unit_test/hip/TestHIP_Graph.cpp b/lib/kokkos/tpls/mdspan/include/experimental/__p2389_bits/dims.hpp similarity index 59% rename from lib/kokkos/core/unit_test/hip/TestHIP_Graph.cpp rename to lib/kokkos/tpls/mdspan/include/experimental/__p2389_bits/dims.hpp index 405cb76c64..00045215c4 100644 --- a/lib/kokkos/core/unit_test/hip/TestHIP_Graph.cpp +++ b/lib/kokkos/tpls/mdspan/include/experimental/__p2389_bits/dims.hpp @@ -14,5 +14,15 @@ // //@HEADER -#include -#include +#pragma once + +// backward compatibility import into experimental +namespace MDSPAN_IMPL_STANDARD_NAMESPACE { +namespace MDSPAN_IMPL_PROPOSED_NAMESPACE { + +template< ::std::size_t Rank, class IndexType = std::size_t> +using dims = + :: MDSPAN_IMPL_STANDARD_NAMESPACE :: dextents; + +} // namespace MDSPAN_IMPL_PROPOSED_NAMESPACE +} // namespace MDSPAN_IMPL_STANDARD_NAMESPACE diff --git a/lib/kokkos/tpls/mdspan/include/experimental/__p2630_bits/submdspan_mapping.hpp b/lib/kokkos/tpls/mdspan/include/experimental/__p2630_bits/submdspan_mapping.hpp index ca6948c9a9..e1390fdeb5 100644 --- a/lib/kokkos/tpls/mdspan/include/experimental/__p2630_bits/submdspan_mapping.hpp +++ b/lib/kokkos/tpls/mdspan/include/experimental/__p2630_bits/submdspan_mapping.hpp @@ -17,10 +17,30 @@ #pragma once #include -#include #include +#include #include // index_sequence +// Suppress spurious warning with NVCC about no return statement. +// This is a known issue in NVCC and NVC++ +// Depending on the CUDA and GCC version we need both the builtin +// and the diagnostic push. I tried really hard to find something shorter +// but no luck ... +#if defined __NVCC__ +#ifdef __NVCC_DIAG_PRAGMA_SUPPORT__ +#pragma nv_diagnostic push +#pragma nv_diag_suppress = implicit_return_from_non_void_function +#else +#ifdef __CUDA_ARCH__ +#pragma diagnostic push +#pragma diag_suppress implicit_return_from_non_void_function +#endif +#endif +#elif defined __NVCOMPILER +#pragma diagnostic push +#pragma diag_suppress = implicit_return_from_non_void_function +#endif + namespace MDSPAN_IMPL_STANDARD_NAMESPACE { //****************************************** // Return type of submdspan_mapping overloads @@ -31,18 +51,68 @@ template struct submdspan_mapping_result { }; namespace detail { +// We use const Slice& and not Slice&& because the various +// submdspan_mapping_impl overloads use their slices arguments +// multiple times. This makes perfect forwarding not useful, but we +// still don't want to pass those (possibly of size 64 x 3 bits) +// objects by value. +template +MDSPAN_INLINE_FUNCTION constexpr bool +one_slice_out_of_bounds(const IndexType &ext, const Slice &slice) { + using common_t = + std::common_type_t; + return static_cast(detail::first_of(slice)) == + static_cast(ext); +} + +template +MDSPAN_INLINE_FUNCTION constexpr bool +any_slice_out_of_bounds_helper(std::index_sequence, + const extents &exts, + const Slices &... slices) { + return _MDSPAN_FOLD_OR( + (one_slice_out_of_bounds(exts.extent(RankIndices), slices))); +} + +template +MDSPAN_INLINE_FUNCTION constexpr bool +any_slice_out_of_bounds(const extents &exts, + const Slices &... slices) { + return any_slice_out_of_bounds_helper( + std::make_index_sequence(), exts, slices...); +} + // constructs sub strides template -MDSPAN_INLINE_FUNCTION -constexpr auto -construct_sub_strides(const SrcMapping &src_mapping, - std::index_sequence, - const std::tuple &slices_stride_factor) { +MDSPAN_INLINE_FUNCTION constexpr auto construct_sub_strides( + const SrcMapping &src_mapping, std::index_sequence, + const std::tuple &slices_stride_factor) { using index_type = typename SrcMapping::index_type; return std::array{ (static_cast(src_mapping.stride(InvMapIdxs)) * static_cast(std::get(slices_stride_factor)))...}; } + +template +struct is_range_slice { + constexpr static bool value = + std::is_same_v || + std::is_convertible_v>; +}; + +template +constexpr bool is_range_slice_v = is_range_slice::value; + +template +struct is_index_slice { + constexpr static bool value = std::is_convertible_v; +}; + +template +constexpr bool is_index_slice_v = is_index_slice::value; + } // namespace detail //********************************** @@ -51,52 +121,90 @@ construct_sub_strides(const SrcMapping &src_mapping, namespace detail { // Figure out whether to preserve layout_left -template -struct preserve_layout_left_mapping; +template +struct deduce_layout_left_submapping; -template -struct preserve_layout_left_mapping, SubRank, - SliceSpecifiers...> { - constexpr static bool value = - // Preserve layout for rank 0 - (SubRank == 0) || - ( - // Slice specifiers up to subrank need to be full_extent_t - except - // for the last one which could also be tuple but not a strided index - // range slice specifiers after subrank are integrals - ((Idx > SubRank - 1) || // these are only integral slice specifiers - (std::is_same_v) || - ((Idx == SubRank - 1) && - std::is_convertible_v>)) && - ...); +template +struct deduce_layout_left_submapping< + IndexType, SubRank, std::index_sequence, SliceSpecifiers...> { + + using count_range = index_sequence_scan_impl< + 0u, (is_index_slice_v ? 0u : 1u)...>; + + constexpr static int gap_len = + (((Idx > 0 && count_range::get(Idx) == 1 && + is_index_slice_v) + ? 1 + : 0) + + ... + 0); + + MDSPAN_INLINE_FUNCTION + constexpr static bool layout_left_value() { + // Use layout_left for rank 0 + if constexpr (SubRank == 0) { + return true; + // Use layout_left for rank 1 result if leftmost slice specifier is range like + } else if constexpr (SubRank == 1) { + return ((Idx > 0 || is_range_slice_v)&&...); + } else { + // Preserve if leftmost SubRank-1 slices are full_extent_t and + // the slice at idx Subrank - 1 is a range and + // for idx > SubRank the slice is an index + return ((((Idx < SubRank - 1) && std::is_same_v) || + ((Idx == SubRank - 1) && is_range_slice_v) || + ((Idx > SubRank - 1) && is_index_slice_v)) && ...); + } +#if defined(__NVCC__) && !defined(__CUDA_ARCH__) && defined(__GNUC__) + __builtin_unreachable(); +#endif + } + + MDSPAN_INLINE_FUNCTION + constexpr static bool layout_left_padded_value() { + // Technically could also keep layout_left_padded for SubRank==0 + // and SubRank==1 with leftmost slice specifier being a contiguous range + // but we intercept these cases separately + + // In all other cases: + // leftmost slice must be range + // then there can be a gap with index slices + // then SubRank - 2 full_extent slices + // then another range slice + // then more index slices + // e.g. R I I I F F F R I I for obtaining a rank-5 from a rank-10 + return ((((Idx == 0) && is_range_slice_v) || + ((Idx > 0 && Idx <= gap_len) && is_index_slice_v) || + ((Idx > gap_len && Idx < gap_len + SubRank - 1) && std::is_same_v) || + ((Idx == gap_len + SubRank - 1) && is_range_slice_v) || + ((Idx > gap_len + SubRank - 1) && is_index_slice_v)) && ... ); + } }; + +// We are reusing the same thing for layout_left and layout_left_padded +// For layout_left as source StaticStride is static_extent(0) +template +struct compute_s_static_layout_left { + // Neither StaticStride nor any of the provided extents can be zero. + // StaticStride can never be zero, the static_extents we are looking at are associated with + // integral slice specifiers - which wouldn't be valid for zero extent + template + MDSPAN_INLINE_FUNCTION + static constexpr size_t value(std::index_sequence) { + size_t val = ((Idx>0 && Idx<=NumGaps ? (Extents::static_extent(Idx) == dynamic_extent?0:Extents::static_extent(Idx)) : 1) * ... * (StaticStride == dynamic_extent?0:StaticStride)); + return val == 0?dynamic_extent:val; + } +}; + } // namespace detail -// Suppress spurious warning with NVCC about no return statement. -// This is a known issue in NVCC and NVC++ -// Depending on the CUDA and GCC version we need both the builtin -// and the diagnostic push. I tried really hard to find something shorter -// but no luck ... -#if defined __NVCC__ - #ifdef __NVCC_DIAG_PRAGMA_SUPPORT__ - #pragma nv_diagnostic push - #pragma nv_diag_suppress = implicit_return_from_non_void_function - #else - #ifdef __CUDA_ARCH__ - #pragma diagnostic push - #pragma diag_suppress implicit_return_from_non_void_function - #endif - #endif -#elif defined __NVCOMPILER - #pragma diagnostic push - #pragma diag_suppress = implicit_return_from_non_void_function -#endif // Actual submdspan mapping call template template -MDSPAN_INLINE_FUNCTION -constexpr auto -layout_left::mapping::submdspan_mapping_impl(SliceSpecifiers... slices) const { +MDSPAN_INLINE_FUNCTION constexpr auto +layout_left::mapping::submdspan_mapping_impl( + SliceSpecifiers... slices) const { // compute sub extents using src_ext_t = Extents; @@ -104,51 +212,137 @@ layout_left::mapping::submdspan_mapping_impl(SliceSpecifiers... slices) using dst_ext_t = decltype(dst_ext); // figure out sub layout type - constexpr bool preserve_layout = detail::preserve_layout_left_mapping< - decltype(std::make_index_sequence()), dst_ext_t::rank(), - SliceSpecifiers...>::value; - using dst_layout_t = - std::conditional_t; - using dst_mapping_t = typename dst_layout_t::template mapping; + using deduce_layout = detail::deduce_layout_left_submapping< + typename dst_ext_t::index_type, dst_ext_t::rank(), + std::make_index_sequence, + SliceSpecifiers...>; - if constexpr (std::is_same_v) { + // Figure out if any slice's lower bound equals the corresponding extent. + // If so, bypass evaluating the layout mapping. This fixes LWG Issue 4060. + const bool out_of_bounds = + detail::any_slice_out_of_bounds(this->extents(), slices...); + auto offset = static_cast( + out_of_bounds ? this->required_span_size() + : this->operator()(detail::first_of(slices)...)); + + if constexpr (deduce_layout::layout_left_value()) { // layout_left case + using dst_mapping_t = typename layout_left::template mapping; + return submdspan_mapping_result{dst_mapping_t(dst_ext), + offset}; + } else if constexpr (deduce_layout::layout_left_padded_value()) { + constexpr size_t S_static = MDSPAN_IMPL_STANDARD_NAMESPACE::detail::compute_s_static_layout_left::value(std::make_index_sequence()); + using dst_mapping_t = typename MDSPAN_IMPL_PROPOSED_NAMESPACE::layout_left_padded::template mapping; return submdspan_mapping_result{ - dst_mapping_t(dst_ext), - static_cast(this->operator()(detail::first_of(slices)...))}; + dst_mapping_t(dst_ext, stride(1 + deduce_layout::gap_len)), offset}; } else { // layout_stride case - auto inv_map = detail::inv_map_rank( - std::integral_constant(), - std::index_sequence<>(), - slices...); - return submdspan_mapping_result{ - dst_mapping_t(dst_ext, detail::construct_sub_strides( - *this, inv_map, - // HIP needs deduction guides to have markups so we need to be explicit - // NVCC 11.0 has a bug with deduction guide here, tested that 11.2 does not have the issue - #if defined(_MDSPAN_HAS_HIP) || (defined(__NVCC__) && (__CUDACC_VER_MAJOR__ * 100 + __CUDACC_VER_MINOR__ * 10) < 1120) - std::tuple{detail::stride_of(slices)...})), - #else - std::tuple{detail::stride_of(slices)...})), - #endif - static_cast(this->operator()(detail::first_of(slices)...))}; + using dst_mapping_t = typename layout_stride::mapping; + auto inv_map = detail::inv_map_rank(std::integral_constant(), + std::index_sequence<>(), slices...); + return submdspan_mapping_result { + dst_mapping_t(dst_ext, + detail::construct_sub_strides( + *this, inv_map, +// HIP needs deduction guides to have markups so we need to be explicit +// NVCC 11.0 has a bug with deduction guide here, tested that 11.2 does not have +// the issue But Clang-CUDA also doesn't accept the use of deduction guide so +// disable it for CUDA altogether +#if defined(_MDSPAN_HAS_HIP) || defined(_MDSPAN_HAS_CUDA) + std::tuple{ + detail::stride_of(slices)...})), +#else + std::tuple{detail::stride_of(slices)...})), +#endif + offset + }; } #if defined(__NVCC__) && !defined(__CUDA_ARCH__) && defined(__GNUC__) __builtin_unreachable(); #endif } -#if defined __NVCC__ - #ifdef __NVCC_DIAG_PRAGMA_SUPPORT__ - #pragma nv_diagnostic pop - #else - #ifdef __CUDA_ARCH__ - #pragma diagnostic pop - #endif - #endif -#elif defined __NVCOMPILER - #pragma diagnostic pop + +template +template +template +MDSPAN_INLINE_FUNCTION constexpr auto +MDSPAN_IMPL_PROPOSED_NAMESPACE::layout_left_padded::mapping::submdspan_mapping_impl( + SliceSpecifiers... slices) const { + + // compute sub extents + using src_ext_t = Extents; + auto dst_ext = submdspan_extents(extents(), slices...); + using dst_ext_t = decltype(dst_ext); + + if constexpr (Extents::rank() == 0) { // rank-0 case + using dst_mapping_t = typename MDSPAN_IMPL_PROPOSED_NAMESPACE::layout_left_padded::template mapping; + return submdspan_mapping_result{*this, 0}; + } else { + const bool out_of_bounds = + MDSPAN_IMPL_STANDARD_NAMESPACE::detail::any_slice_out_of_bounds(this->extents(), slices...); + auto offset = static_cast( + out_of_bounds ? this->required_span_size() + : this->operator()(MDSPAN_IMPL_STANDARD_NAMESPACE::detail::first_of(slices)...)); + if constexpr (dst_ext_t::rank() == 0) { // result rank-0 + // The following for some reasons leads to compiler error later, while not using a typedef works: + // Compilers: CUDA 11.2 with GCC 9.1 + // + // using dst_mapping_t = typename layout_left::template mapping; + // return submdspan_mapping_result{dst_mapping_t{dst_ext}, offset}; + // + // Error: submdspan_mapping.hpp:299:23: error: 'dst_mapping_t' does not name a type + // 299 | using dst_mapping_t = typename layout_left::template mapping; + // The same error is given (about dst_mapping_t not naming type) when a different name is used in 299: + // using dst_mapping_t2 = typename layout_left::template mapping; + + return submdspan_mapping_result> + {typename layout_left::template mapping{dst_ext}, offset}; + } else { // general case + // Figure out if any slice's lower bound equals the corresponding extent. + // If so, bypass evaluating the layout mapping. This fixes LWG Issue 4060. + // figure out sub layout type + using deduce_layout = MDSPAN_IMPL_STANDARD_NAMESPACE::detail::deduce_layout_left_submapping< + typename dst_ext_t::index_type, dst_ext_t::rank(), + decltype(std::make_index_sequence()), + SliceSpecifiers...>; + + if constexpr (deduce_layout::layout_left_value() && dst_ext_t::rank() == 1) { // getting rank-1 from leftmost + using dst_mapping_t = typename layout_left::template mapping; + return submdspan_mapping_result{dst_mapping_t{dst_ext}, offset}; + } else if constexpr (deduce_layout::layout_left_padded_value()) { // can keep layout_left_padded + constexpr size_t S_static = MDSPAN_IMPL_STANDARD_NAMESPACE::detail::compute_s_static_layout_left::value(std::make_index_sequence()); + using dst_mapping_t = typename MDSPAN_IMPL_PROPOSED_NAMESPACE::layout_left_padded::template mapping; + return submdspan_mapping_result{ + dst_mapping_t(dst_ext, stride(1 + deduce_layout::gap_len)), offset}; + } else { // layout_stride + auto inv_map = MDSPAN_IMPL_STANDARD_NAMESPACE::detail::inv_map_rank(std::integral_constant(), + std::index_sequence<>(), slices...); + using dst_mapping_t = typename layout_stride::template mapping; + return submdspan_mapping_result { + dst_mapping_t(dst_ext, + MDSPAN_IMPL_STANDARD_NAMESPACE::detail::construct_sub_strides( + *this, inv_map, +// HIP needs deduction guides to have markups so we need to be explicit +// NVCC 11.0 has a bug with deduction guide here, tested that 11.2 does not have +// the issue But Clang-CUDA also doesn't accept the use of deduction guide so +// disable it for CUDA alltogether +#if defined(_MDSPAN_HAS_HIP) || defined(_MDSPAN_HAS_CUDA) + std::tuple{ + MDSPAN_IMPL_STANDARD_NAMESPACE::detail::stride_of(slices)...})), +#else + std::tuple{MDSPAN_IMPL_STANDARD_NAMESPACE::detail::stride_of(slices)...})), #endif + offset + }; + } + } + } + + +#if defined(__NVCC__) && !defined(__CUDA_ARCH__) && defined(__GNUC__) + __builtin_unreachable(); +#endif +} //********************************** // layout_right submdspan_mapping @@ -156,134 +350,276 @@ layout_left::mapping::submdspan_mapping_impl(SliceSpecifiers... slices) namespace detail { // Figure out whether to preserve layout_right -template -struct preserve_layout_right_mapping; +template +struct deduce_layout_right_submapping; -template -struct preserve_layout_right_mapping, SubRank, - SliceSpecifiers...> { - constexpr static size_t SrcRank = sizeof...(SliceSpecifiers); - constexpr static bool value = - // Preserve layout for rank 0 - (SubRank == 0) || - ( - // The last subrank slice specifiers need to be full_extent_t - except - // for the srcrank-subrank one which could also be tuple but not a - // strided index range slice specifiers before srcrank-subrank are - // integrals - ((Idx < - SrcRank - SubRank) || // these are only integral slice specifiers - (std::is_same_v) || - ((Idx == SrcRank - SubRank) && - std::is_convertible_v>)) && - ...); +template +struct deduce_layout_right_submapping< + IndexType, SubRank, std::index_sequence, SliceSpecifiers...> { + + static constexpr size_t Rank = sizeof...(Idx); + using count_range = index_sequence_scan_impl< + 0u, (std::is_convertible_v ? 0u : 1u)...>; + //__static_partial_sums...>; + constexpr static int gap_len = + (((Idx < Rank - 1 && count_range::get(Idx) == SubRank - 1 && + std::is_convertible_v) + ? 1 + : 0) + + ... + 0); + + MDSPAN_INLINE_FUNCTION + constexpr static bool layout_right_value() { + // Use layout_right for rank 0 + if constexpr (SubRank == 0) { + return true; + // Use layout_right for rank 1 result if rightmost slice specifier is range like + } else if constexpr (SubRank == 1) { + return ((Idx < Rank - 1 || is_range_slice_v)&&...); + } else { + // Preserve if rightmost SubRank-1 slices are full_extent_t and + // the slice at idx Rank-Subrank is a range and + // for idx < Rank - SubRank the slice is an index + return ((((Idx >= Rank - SubRank) && std::is_same_v) || + ((Idx == Rank - SubRank) && is_range_slice_v) || + ((Idx < Rank - SubRank) && is_index_slice_v)) && ...); + } +#if defined(__NVCC__) && !defined(__CUDA_ARCH__) && defined(__GNUC__) + __builtin_unreachable(); +#endif + } + + MDSPAN_INLINE_FUNCTION + constexpr static bool layout_right_padded_value() { + // Technically could also keep layout_right_padded for SubRank==0 + // and SubRank==1 with rightmost slice specifier being a contiguous range + // but we intercept these cases separately + + // In all other cases: + // rightmost slice must be range + // then there can be a gap with index slices + // then SubRank - 2 full_extent slices + // then another range slice + // then more index slices + // e.g. I I R F F F I I I R for obtaining a rank-5 from a rank-10 + return ((((Idx == Rank - 1) && is_range_slice_v) || + ((Idx >= Rank - gap_len - 1 && Idx < Rank - 1) && is_index_slice_v) || + ((Idx > Rank - gap_len - SubRank && Idx < Rank - gap_len - 1) && std::is_same_v) || + ((Idx == Rank - gap_len - SubRank) && is_range_slice_v) || + ((Idx < Rank - gap_len - SubRank) && is_index_slice_v)) && ... ); + } }; + +// We are reusing the same thing for layout_right and layout_right_padded +// For layout_right as source StaticStride is static_extent(Rank-1) +template +struct compute_s_static_layout_right { + // Neither StaticStride nor any of the provided extents can be zero. + // StaticStride can never be zero, the static_extents we are looking at are associated with + // integral slice specifiers - which wouldn't be valid for zero extent + template + MDSPAN_INLINE_FUNCTION + static constexpr size_t value(std::index_sequence) { + size_t val = ((Idx >= Extents::rank() - 1 - NumGaps && Idx < Extents::rank() - 1 ? (Extents::static_extent(Idx) == dynamic_extent?0:Extents::static_extent(Idx)) : 1) * ... * (StaticStride == dynamic_extent?0:StaticStride)); + return val == 0?dynamic_extent:val; + } +}; + } // namespace detail -// Suppress spurious warning with NVCC about no return statement. -// This is a known issue in NVCC and NVC++ -// Depending on the CUDA and GCC version we need both the builtin -// and the diagnostic push. I tried really hard to find something shorter -// but no luck ... -#if defined __NVCC__ - #ifdef __NVCC_DIAG_PRAGMA_SUPPORT__ - #pragma nv_diagnostic push - #pragma nv_diag_suppress = implicit_return_from_non_void_function - #else - #ifdef __CUDA_ARCH__ - #pragma diagnostic push - #pragma diag_suppress implicit_return_from_non_void_function - #endif - #endif -#elif defined __NVCOMPILER - #pragma diagnostic push - #pragma diag_suppress = implicit_return_from_non_void_function -#endif +// Actual submdspan mapping call template template -MDSPAN_INLINE_FUNCTION -constexpr auto +MDSPAN_INLINE_FUNCTION constexpr auto layout_right::mapping::submdspan_mapping_impl( - SliceSpecifiers... slices) const { - // get sub extents + SliceSpecifiers... slices) const { + + // compute sub extents using src_ext_t = Extents; auto dst_ext = submdspan_extents(extents(), slices...); using dst_ext_t = decltype(dst_ext); - // determine new layout type - constexpr bool preserve_layout = detail::preserve_layout_right_mapping< - decltype(std::make_index_sequence()), dst_ext_t::rank(), - SliceSpecifiers...>::value; - using dst_layout_t = - std::conditional_t; - using dst_mapping_t = typename dst_layout_t::template mapping; + // figure out sub layout type + using deduce_layout = detail::deduce_layout_right_submapping< + typename dst_ext_t::index_type, dst_ext_t::rank(), + std::make_index_sequence, + SliceSpecifiers...>; - if constexpr (std::is_same_v) { + // Figure out if any slice's lower bound equals the corresponding extent. + // If so, bypass evaluating the layout mapping. This fixes LWG Issue 4060. + const bool out_of_bounds = + detail::any_slice_out_of_bounds(this->extents(), slices...); + auto offset = static_cast( + out_of_bounds ? this->required_span_size() + : this->operator()(detail::first_of(slices)...)); + + if constexpr (deduce_layout::layout_right_value()) { // layout_right case + using dst_mapping_t = typename layout_right::mapping; + return submdspan_mapping_result{dst_mapping_t(dst_ext), + offset}; + } else if constexpr (deduce_layout::layout_right_padded_value()) { + constexpr size_t S_static = MDSPAN_IMPL_STANDARD_NAMESPACE::detail::compute_s_static_layout_left::value(std::make_index_sequence()); + using dst_mapping_t = typename MDSPAN_IMPL_PROPOSED_NAMESPACE::layout_right_padded::template mapping; return submdspan_mapping_result{ - dst_mapping_t(dst_ext), - static_cast(this->operator()(detail::first_of(slices)...))}; + dst_mapping_t(dst_ext, + stride(src_ext_t::rank() - 2 - deduce_layout::gap_len)), + offset}; } else { // layout_stride case - auto inv_map = detail::inv_map_rank( - std::integral_constant(), - std::index_sequence<>(), - slices...); - return submdspan_mapping_result{ - dst_mapping_t(dst_ext, detail::construct_sub_strides( - *this, inv_map, - // HIP needs deduction guides to have markups so we need to be explicit - // NVCC 11.0 has a bug with deduction guide here, tested that 11.2 does not have the issue - #if defined(_MDSPAN_HAS_HIP) || (defined(__NVCC__) && (__CUDACC_VER_MAJOR__ * 100 + __CUDACC_VER_MINOR__ * 10) < 1120) - std::tuple{detail::stride_of(slices)...})), - #else - std::tuple{detail::stride_of(slices)...})), - #endif - static_cast(this->operator()(detail::first_of(slices)...))}; + using dst_mapping_t = typename layout_stride::mapping; + auto inv_map = detail::inv_map_rank(std::integral_constant(), + std::index_sequence<>(), slices...); + return submdspan_mapping_result { + dst_mapping_t(dst_ext, + detail::construct_sub_strides( + *this, inv_map, +// HIP needs deduction guides to have markups so we need to be explicit +// NVCC 11.0 has a bug with deduction guide here, tested that 11.2 does not have +// the issue But Clang-CUDA also doesn't accept the use of deduction guide so +// disable it for CUDA altogether +#if defined(_MDSPAN_HAS_HIP) || defined(_MDSPAN_HAS_CUDA) + std::tuple{ + detail::stride_of(slices)...})), +#else + std::tuple{detail::stride_of(slices)...})), +#endif + offset + }; } #if defined(__NVCC__) && !defined(__CUDA_ARCH__) && defined(__GNUC__) __builtin_unreachable(); #endif } -#if defined __NVCC__ - #ifdef __NVCC_DIAG_PRAGMA_SUPPORT__ - #pragma nv_diagnostic pop - #else - #ifdef __CUDA_ARCH__ - #pragma diagnostic pop - #endif - #endif -#elif defined __NVCOMPILER - #pragma diagnostic pop + +template +template +template +MDSPAN_INLINE_FUNCTION constexpr auto +MDSPAN_IMPL_PROPOSED_NAMESPACE::layout_right_padded::mapping::submdspan_mapping_impl( + SliceSpecifiers... slices) const { + + // compute sub extents + using src_ext_t = Extents; + auto dst_ext = submdspan_extents(extents(), slices...); + using dst_ext_t = decltype(dst_ext); + + if constexpr (Extents::rank() == 0) { // rank-0 case + using dst_mapping_t = typename MDSPAN_IMPL_PROPOSED_NAMESPACE::layout_right_padded::template mapping; + return submdspan_mapping_result{*this, 0}; + } else { + // Figure out if any slice's lower bound equals the corresponding extent. + // If so, bypass evaluating the layout mapping. This fixes LWG Issue 4060. + // figure out sub layout type + const bool out_of_bounds = + MDSPAN_IMPL_STANDARD_NAMESPACE::detail::any_slice_out_of_bounds(this->extents(), slices...); + auto offset = static_cast( + out_of_bounds ? this->required_span_size() + : this->operator()(MDSPAN_IMPL_STANDARD_NAMESPACE::detail::first_of(slices)...)); + if constexpr (dst_ext_t::rank() == 0) { // result rank-0 + // Same issue as in layout_left_padded: see comment there + // using dst_mapping_t = typename layout_right::template mapping; + // return submdspan_mapping_result{dst_mapping_t{dst_ext}, offset}; + return submdspan_mapping_result> + {typename layout_right::template mapping{dst_ext}, offset}; + } else { // general case + using deduce_layout = MDSPAN_IMPL_STANDARD_NAMESPACE::detail::deduce_layout_right_submapping< + typename dst_ext_t::index_type, dst_ext_t::rank(), + decltype(std::make_index_sequence()), + SliceSpecifiers...>; + + if constexpr (deduce_layout::layout_right_value() && dst_ext_t::rank() == 1) { // getting rank-1 from rightmost + using dst_mapping_t = typename layout_right::template mapping; + return submdspan_mapping_result{dst_mapping_t{dst_ext}, offset}; + } else if constexpr (deduce_layout::layout_right_padded_value()) { // can keep layout_right_padded + constexpr size_t S_static = MDSPAN_IMPL_STANDARD_NAMESPACE::detail::compute_s_static_layout_right::value(std::make_index_sequence()); + using dst_mapping_t = typename MDSPAN_IMPL_PROPOSED_NAMESPACE::layout_right_padded::template mapping; + return submdspan_mapping_result{ + dst_mapping_t(dst_ext, stride(Extents::rank() - 2 - deduce_layout::gap_len)), offset}; + } else { // layout_stride + auto inv_map = MDSPAN_IMPL_STANDARD_NAMESPACE::detail::inv_map_rank(std::integral_constant(), + std::index_sequence<>(), slices...); + using dst_mapping_t = typename layout_stride::template mapping; + return submdspan_mapping_result { + dst_mapping_t(dst_ext, + MDSPAN_IMPL_STANDARD_NAMESPACE::detail::construct_sub_strides( + *this, inv_map, +// HIP needs deduction guides to have markups so we need to be explicit +// NVCC 11.0 has a bug with deduction guide here, tested that 11.2 does not have +// the issue But Clang-CUDA also doesn't accept the use of deduction guide so +// disable it for CUDA alltogether +#if defined(_MDSPAN_HAS_HIP) || defined(_MDSPAN_HAS_CUDA) + std::tuple{ + MDSPAN_IMPL_STANDARD_NAMESPACE::detail::stride_of(slices)...})), +#else + std::tuple{MDSPAN_IMPL_STANDARD_NAMESPACE::detail::stride_of(slices)...})), #endif + offset + }; + } + } + } + + +#if defined(__NVCC__) && !defined(__CUDA_ARCH__) && defined(__GNUC__) + __builtin_unreachable(); +#endif +} //********************************** // layout_stride submdspan_mapping //********************************* template template -MDSPAN_INLINE_FUNCTION -constexpr auto +MDSPAN_INLINE_FUNCTION constexpr auto layout_stride::mapping::submdspan_mapping_impl( - SliceSpecifiers... slices) const { + SliceSpecifiers... slices) const { auto dst_ext = submdspan_extents(extents(), slices...); using dst_ext_t = decltype(dst_ext); - auto inv_map = detail::inv_map_rank( - std::integral_constant(), - std::index_sequence<>(), - slices...); + auto inv_map = detail::inv_map_rank(std::integral_constant(), + std::index_sequence<>(), slices...); using dst_mapping_t = typename layout_stride::template mapping; - return submdspan_mapping_result{ - dst_mapping_t(dst_ext, detail::construct_sub_strides( - *this, inv_map, - // HIP needs deduction guides to have markups so we need to be explicit - // NVCC 11.0 has a bug with deduction guide here, tested that 11.2 does not have the issue - #if defined(_MDSPAN_HAS_HIP) || (defined(__NVCC__) && (__CUDACC_VER_MAJOR__ * 100 + __CUDACC_VER_MINOR__ * 10) < 1120) - std::tuple(detail::stride_of(slices)...))), + + // Figure out if any slice's lower bound equals the corresponding extent. + // If so, bypass evaluating the layout mapping. This fixes LWG Issue 4060. + const bool out_of_bounds = + detail::any_slice_out_of_bounds(this->extents(), slices...); + auto offset = static_cast( + out_of_bounds ? this->required_span_size() + : this->operator()(detail::first_of(slices)...)); + + return submdspan_mapping_result { + dst_mapping_t(dst_ext, + detail::construct_sub_strides( + *this, inv_map, +// HIP needs deduction guides to have markups so we need to be explicit +// NVCC 11.0 has a bug with deduction guide here, tested that 11.2 does not have +// the issue +#if defined(_MDSPAN_HAS_HIP) || \ + (defined(__NVCC__) && \ + (__CUDACC_VER_MAJOR__ * 100 + __CUDACC_VER_MINOR__ * 10) < 1120) + std::tuple( + detail::stride_of(slices)...))), #else - std::tuple(detail::stride_of(slices)...))), + std::tuple(detail::stride_of(slices)...))), #endif - static_cast(this->operator()(detail::first_of(slices)...))}; + offset + }; } } // namespace MDSPAN_IMPL_STANDARD_NAMESPACE + +#if defined __NVCC__ +#ifdef __NVCC_DIAG_PRAGMA_SUPPORT__ +#pragma nv_diagnostic pop +#else +#ifdef __CUDA_ARCH__ +#pragma diagnostic pop +#endif +#endif +#elif defined __NVCOMPILER +#pragma diagnostic pop +#endif diff --git a/lib/kokkos/tpls/mdspan/include/experimental/__p2642_bits/layout_padded.hpp b/lib/kokkos/tpls/mdspan/include/experimental/__p2642_bits/layout_padded.hpp index a801486792..e5f7bee4ca 100644 --- a/lib/kokkos/tpls/mdspan/include/experimental/__p2642_bits/layout_padded.hpp +++ b/lib/kokkos/tpls/mdspan/include/experimental/__p2642_bits/layout_padded.hpp @@ -59,6 +59,10 @@ MDSPAN_INLINE_FUNCTION constexpr size_t get_actual_static_padding_value() { } else { return dynamic_extent; } + // Missing return statement warning from NVCC and ICC +#if defined(__NVCC__) || defined(__INTEL_COMPILER) + return 0; +#endif } template @@ -69,7 +73,7 @@ struct static_array_type_for_padded_extent using extents_type = _Extents; using type = ::MDSPAN_IMPL_STANDARD_NAMESPACE::detail::maybe_static_array< index_type, size_t, dynamic_extent, - detail::get_actual_static_padding_value()>; }; @@ -101,6 +105,10 @@ struct padded_extent { } else { return init_padding(exts, padding_value); } + // Missing return statement warning from NVCC and ICC +#if defined(__NVCC__) || defined(__INTEL_COMPILER) + return {}; +#endif } MDSPAN_INLINE_FUNCTION static constexpr static_array_type @@ -112,6 +120,10 @@ struct padded_extent { } else { return {}; } + // Missing return statement warning from NVCC and ICC +#if defined(__NVCC__) || defined(__INTEL_COMPILER) + return {}; +#endif } template @@ -123,6 +135,10 @@ struct padded_extent { } else { return {}; } + // Missing return statement warning from NVCC and ICC +#if defined(__NVCC__) || defined(__INTEL_COMPILER) + return {}; +#endif } }; } // namespace detail @@ -158,19 +174,21 @@ private: typename padded_stride_type::static_array_type padded_stride = {}; extents_type exts = {}; - constexpr index_type compute_offset(std::index_sequence<>) const { + MDSPAN_INLINE_FUNCTION constexpr index_type + compute_offset(std::index_sequence<>) const { return 0; } template - constexpr index_type compute_offset(std::index_sequence, - IndexOffset index_offset) const { + MDSPAN_INLINE_FUNCTION constexpr index_type + compute_offset(std::index_sequence, IndexOffset index_offset) const { return index_offset; } template - constexpr index_type compute_offset(std::index_sequence, - IndexOffsets... index_offsets) const { + MDSPAN_INLINE_FUNCTION constexpr index_type + compute_offset(std::index_sequence, + IndexOffsets... index_offsets) const { index_type indices[] = {static_cast(index_offsets)...}; // self-recursive fold trick from // https://github.com/llvm/llvm-project/blob/96e1914aa2e6d8966acbfbe2f4d184201f1aa318/libcxx/include/mdspan/layout_left.h#L144 @@ -203,7 +221,7 @@ public: #endif MDSPAN_INLINE_FUNCTION_DEFAULTED constexpr mapping(const mapping&) noexcept = default; - MDSPAN_INLINE_FUNCTION_DEFAULTED mapping& operator=(const mapping&) noexcept = default; + MDSPAN_INLINE_FUNCTION_DEFAULTED constexpr mapping& operator=(const mapping&) noexcept = default; /** * Initializes the mapping with the given extents. @@ -241,62 +259,71 @@ public: /** * Converting constructor from `layout_left::mapping`. * - * This overload participates in overload resolution only if `is_constructible_v` is true. - * If `OtherExtents::rank() > 1` then one of `padding_value`, `static_extent(0)`, or `OtherExtents::static_extent(0)` must be `dynamic_extent`; - * otherwise, `OtherExtents::static_extent(0)` must be equal to the least multiple of `padding_value` greater than or equal to `extents_type::static_extent(0)` + * This overload participates in overload resolution only if + * `is_constructible_v` is true. If + * `OtherExtents::rank() > 1` then one of `padding_value`, `static_extent(0)`, + * or `OtherExtents::static_extent(0)` must be `dynamic_extent`; otherwise, + * `OtherExtents::static_extent(0)` must be equal to the least multiple of + * `padding_value` greater than or equal to `extents_type::static_extent(0)` */ MDSPAN_TEMPLATE_REQUIRES( - class _OtherExtents, - /* requires */ ( - std::is_constructible_v - ) - ) - MDSPAN_CONDITIONAL_EXPLICIT((!std::is_convertible_v<_OtherExtents, extents_type>)) + class _OtherExtents, + /* requires */ (std::is_constructible_v)) + MDSPAN_CONDITIONAL_EXPLICIT( + (!std::is_convertible_v<_OtherExtents, extents_type>)) + MDSPAN_INLINE_FUNCTION constexpr mapping(const layout_left::mapping<_OtherExtents> &other_mapping) - : padded_stride(padded_stride_type::init_padding(other_mapping, std::integral_constant{})), - exts(other_mapping.extents()) - { - static_assert((_OtherExtents::rank() > 1) || (static_padding_stride != dynamic_extent) || (_OtherExtents::static_extent(extent_to_pad_idx) != dynamic_extent) - || (static_padding_stride == _OtherExtents::static_extent(extent_to_pad_idx))); + : padded_stride(padded_stride_type::init_padding( + other_mapping, + std::integral_constant{})), + exts(other_mapping.extents()) { + static_assert( + (_OtherExtents::rank() > 1) || + (static_padding_stride != dynamic_extent) || + (_OtherExtents::static_extent(extent_to_pad_idx) != dynamic_extent) || + (static_padding_stride == + _OtherExtents::static_extent(extent_to_pad_idx))); } /** * Converting constructor from `layout_stride::mapping`. * - * This overload participates in overload resolution only if `is_constructible_v` is true + * This overload participates in overload resolution only if + * `is_constructible_v` is true */ MDSPAN_TEMPLATE_REQUIRES( - class _OtherExtents, - /* requires */ ( - std::is_constructible_v - ) - ) + class _OtherExtents, + /* requires */ (std::is_constructible_v)) MDSPAN_CONDITIONAL_EXPLICIT((extents_type::rank() > 0)) + MDSPAN_INLINE_FUNCTION constexpr mapping(const layout_stride::mapping<_OtherExtents> &other_mapping) - : padded_stride(padded_stride_type::init_padding(other_mapping, std::integral_constant{})), - exts(other_mapping.extents()) - { - } + : padded_stride(padded_stride_type::init_padding( + other_mapping, + std::integral_constant{})), + exts(other_mapping.extents()) {} /** * Converting constructor from `layout_left_padded::mapping`. * - * This overload participates in overload resolution only if `is_constructible_v` is true. - * Either `padding_value` or `OtherPaddingStride` must be `std::dynamic_extent`, or `padding_value == OtherPaddingStride`. + * This overload participates in overload resolution only if + * `is_constructible_v` is true. Either + * `padding_value` or `OtherPaddingStride` must be `std::dynamic_extent`, or + * `padding_value == OtherPaddingStride`. */ MDSPAN_TEMPLATE_REQUIRES( - class _Mapping, - /* requires */ ( - detail::is_layout_left_padded_mapping<_Mapping>::value - && std::is_constructible_v - ) - ) - MDSPAN_CONDITIONAL_EXPLICIT((extents_type::rank() > 1 && (padding_value == dynamic_extent || _Mapping::padding_value == dynamic_extent))) - constexpr - mapping(const _Mapping &other_mapping) - : padded_stride(padded_stride_type::init_padding(other_mapping, std::integral_constant{})), - exts(other_mapping.extents()) - { + class _Mapping, + /* requires */ (detail::is_layout_left_padded_mapping<_Mapping>::value + &&std::is_constructible_v< + extents_type, typename _Mapping::extents_type>)) + MDSPAN_CONDITIONAL_EXPLICIT((extents_type::rank() > 1 && + (padding_value == dynamic_extent || + _Mapping::padding_value == dynamic_extent))) + MDSPAN_INLINE_FUNCTION + constexpr mapping(const _Mapping &other_mapping) + : padded_stride(padded_stride_type::init_padding( + other_mapping, + std::integral_constant{})), + exts(other_mapping.extents()) { static_assert(padding_value == dynamic_extent || _Mapping::padding_value == dynamic_extent || padding_value == _Mapping::padding_value); @@ -305,42 +332,43 @@ public: /** * Converting constructor from `layout_right_padded::mapping`. * - * This overload participates in overload resolution only if `extents_type::rank()` is 0 or 1 and `is_constructible_v` is `true`. + * This overload participates in overload resolution only if + * `extents_type::rank()` is 0 or 1 and `is_constructible_v` is `true`. */ MDSPAN_TEMPLATE_REQUIRES( - class _Mapping, - /* requires */ ( - detail::is_layout_right_padded_mapping<_Mapping>::value - && extents_type::rank() <= 1 - && std::is_constructible_v - ) - ) - MDSPAN_CONDITIONAL_EXPLICIT((!std::is_convertible_v)) - constexpr - mapping(const _Mapping &other_mapping) noexcept - : padded_stride(padded_stride_type::init_padding(other_mapping.extents(), other_mapping.extents().extent(extent_to_pad_idx))), - exts(other_mapping.extents()) - {} + class _Mapping, + /* requires */ (detail::is_layout_right_padded_mapping<_Mapping>::value + &&extents_type::rank() <= 1 && + std::is_constructible_v)) + MDSPAN_CONDITIONAL_EXPLICIT( + (!std::is_convertible_v)) + MDSPAN_INLINE_FUNCTION + constexpr mapping(const _Mapping &other_mapping) noexcept + : padded_stride(padded_stride_type::init_padding( + other_mapping.extents(), + other_mapping.extents().extent(extent_to_pad_idx))), + exts(other_mapping.extents()) {} - constexpr const extents_type &extents() const noexcept - { + MDSPAN_INLINE_FUNCTION constexpr const extents_type & + extents() const noexcept { return exts; } - constexpr std::array - strides() const noexcept - { - if constexpr ( extents_type::rank() == 0 ) { + MDSPAN_INLINE_FUNCTION constexpr std::array + strides() const noexcept { + if constexpr (extents_type::rank() == 0) { return {}; - } else if constexpr ( extents_type::rank() == 1 ) { + } else if constexpr (extents_type::rank() == 1) { return {1}; } else { index_type value = 1; std::array s{}; s[extent_to_pad_idx] = value; value *= padded_stride.value(0); - for (rank_type r = extent_to_pad_idx + 1; r < extents_type::rank() - 1; ++r) - { + for (rank_type r = extent_to_pad_idx + 1; r < extents_type::rank() - 1; + ++r) { s[r] = value; value *= exts.extent(r); } @@ -349,12 +377,11 @@ public: } } - constexpr index_type - required_span_size() const noexcept - { - if constexpr ( extents_type::rank() == 0 ) { + MDSPAN_INLINE_FUNCTION constexpr index_type + required_span_size() const noexcept { + if constexpr (extents_type::rank() == 0) { return 1; - } else if constexpr ( extents_type::rank() == 1 ) { + } else if constexpr (extents_type::rank() == 1) { return exts.extent(0); } else { index_type value = padded_stride.value(0); @@ -375,40 +402,51 @@ public: */ MDSPAN_TEMPLATE_REQUIRES( class... _Indices, - /* requires */ ( - sizeof...(_Indices) == extents_type::rank() && - (::MDSPAN_IMPL_STANDARD_NAMESPACE::detail::are_valid_indices()) - ) - ) - constexpr size_t operator()(_Indices... idxs) const noexcept - { + /* requires */ (sizeof...(_Indices) == extents_type::rank() && + (::MDSPAN_IMPL_STANDARD_NAMESPACE::detail:: + are_valid_indices()))) + MDSPAN_INLINE_FUNCTION constexpr size_t + operator()(_Indices... idxs) const noexcept { +#if !defined(NDEBUG) + ::MDSPAN_IMPL_STANDARD_NAMESPACE::detail::check_all_indices(this->extents(), + idxs...); +#endif // ! NDEBUG return compute_offset(std::index_sequence_for<_Indices...>{}, idxs...); } - static constexpr bool is_always_unique() noexcept { return true; } - static constexpr bool is_always_exhaustive() noexcept - { - return (extents_type::rank() <= rank_type(1)) - || (extents_type::static_extent(extent_to_pad_idx) != dynamic_extent - && extents_type::static_extent(extent_to_pad_idx) == padded_stride_type::static_value()); + MDSPAN_INLINE_FUNCTION static constexpr bool is_always_unique() noexcept { + return true; } - static constexpr bool is_always_strided() noexcept { return true; } - - static constexpr bool is_unique() noexcept { return true; } - constexpr bool is_exhaustive() const noexcept - { - return (extents_type::rank() < 2) - || (exts.extent(extent_to_pad_idx) == padded_stride.value(0)); + MDSPAN_INLINE_FUNCTION static constexpr bool is_always_exhaustive() noexcept { + return (extents_type::rank() <= rank_type(1)) || + (extents_type::static_extent(extent_to_pad_idx) != dynamic_extent && + extents_type::static_extent(extent_to_pad_idx) == + padded_stride_type::static_value()); + } + MDSPAN_INLINE_FUNCTION static constexpr bool is_always_strided() noexcept { + return true; } - static constexpr bool is_strided() noexcept { return true; } - constexpr index_type stride(rank_type r) const noexcept - { + MDSPAN_INLINE_FUNCTION static constexpr bool is_unique() noexcept { + return true; + } + MDSPAN_INLINE_FUNCTION constexpr bool is_exhaustive() const noexcept { + return (extents_type::rank() < 2) || + (exts.extent(extent_to_pad_idx) == padded_stride.value(0)); + } + MDSPAN_INLINE_FUNCTION static constexpr bool is_strided() noexcept { + return true; + } + + MDSPAN_INLINE_FUNCTION + constexpr index_type stride(rank_type r) const noexcept { assert(r < extents_type::rank()); - if(r == 0) return index_type(1); + if (r == 0) + return index_type(1); index_type value = padded_stride.value(0); - for (rank_type k = 1; k < r; k++) value *= exts.extent(k); + for (rank_type k = 1; k < r; k++) + value *= exts.extent(k); return value; } @@ -416,26 +454,26 @@ public: /** * Equality operator between `layout_left_padded`s * - * This overload only participates in overload resolution if `OtherExtents::rank() == extents_type::rank()`. + * This overload only participates in overload resolution if + * `OtherExtents::rank() == extents_type::rank()`. * - * \note There is currently a difference from p2642r2, where this function is specified as taking - * `layout_left_padded< padding_value >::mapping< Extents>`. However, this makes `padding_value` non-deducible. + * \note There is currently a difference from p2642r2, where this function is + * specified as taking `layout_left_padded< padding_value >::mapping< + * Extents>`. However, this makes `padding_value` non-deducible. */ MDSPAN_TEMPLATE_REQUIRES( - class _Mapping, - /* requires */ ( - detail::is_layout_left_padded_mapping<_Mapping>::value - && (_Mapping::extents_type::rank() == extents_type::rank()) - ) - ) - friend constexpr bool operator==(const mapping &left, const _Mapping &right) noexcept - { - // Workaround for some compilers not short-circuiting properly with compile-time checks - // i.e. we can't access stride(_padding_stride_idx) of a rank 0 mapping + class _Mapping, + /* requires */ (detail::is_layout_left_padded_mapping<_Mapping>::value && + (_Mapping::extents_type::rank() == extents_type::rank()))) + MDSPAN_INLINE_FUNCTION friend constexpr bool + operator==(const mapping &left, const _Mapping &right) noexcept { + // Workaround for some compilers not short-circuiting properly with + // compile-time checks i.e. we can't access stride(_padding_stride_idx) of a + // rank 0 mapping bool strides_equal = true; - if constexpr (extents_type::rank() > rank_type(1)) - { - strides_equal = left.stride(padded_stride_idx) == right.stride(padded_stride_idx); + if constexpr (extents_type::rank() > rank_type(1)) { + strides_equal = + left.stride(padded_stride_idx) == right.stride(padded_stride_idx); } return (left.extents() == right.extents()) && strides_equal; } @@ -444,20 +482,31 @@ public: /** * Inequality operator between `layout_left_padded`s * - * This overload only participates in overload resolution if `OtherExtents::rank() == extents_type::rank()`. + * This overload only participates in overload resolution if + * `OtherExtents::rank() == extents_type::rank()`. */ MDSPAN_TEMPLATE_REQUIRES( - class _Mapping, - /* requires */ ( - detail::is_layout_left_padded_mapping<_Mapping>::value - && (_Mapping::extents_type::rank() == extents_type::rank()) - ) - ) - friend constexpr bool operator!=(const mapping &left, const _Mapping &right) noexcept - { + class _Mapping, + /* requires */ (detail::is_layout_left_padded_mapping<_Mapping>::value && + (_Mapping::extents_type::rank() == extents_type::rank()))) + MDSPAN_INLINE_FUNCTION friend constexpr bool + operator!=(const mapping &left, const _Mapping &right) noexcept { return !(left == right); } #endif + + // [mdspan.submdspan.mapping], submdspan mapping specialization + template + MDSPAN_INLINE_FUNCTION + constexpr auto submdspan_mapping_impl( + SliceSpecifiers... slices) const; + + template + MDSPAN_INLINE_FUNCTION + friend constexpr auto submdspan_mapping( + const mapping& src, SliceSpecifiers... slices) { + return src.submdspan_mapping_impl(slices...); + } }; template @@ -490,25 +539,27 @@ public: typename padded_stride_type::static_array_type padded_stride = {}; extents_type exts = {}; - constexpr index_type compute_offset(std::index_sequence<>) const { + MDSPAN_INLINE_FUNCTION constexpr index_type + compute_offset(std::index_sequence<>) const { return 0; } template - constexpr index_type compute_offset(std::index_sequence, - IndexOffset index_offset) const { + MDSPAN_INLINE_FUNCTION constexpr index_type + compute_offset(std::index_sequence, IndexOffset index_offset) const { return index_offset; } template - constexpr index_type compute_offset(std::index_sequence, - IndexOffsets... index_offsets) const { + MDSPAN_INLINE_FUNCTION constexpr index_type + compute_offset(std::index_sequence, + IndexOffsets... index_offsets) const { // self-recursive fold trick from // https://github.com/llvm/llvm-project/blob/4d9771741d40cc9cfcccb6b033f43689d36b705a/libcxx/include/mdspan/layout_right.h#L141 index_type res = 0; ((res = static_cast(index_offsets) + (Ranks == extent_to_pad_idx ? padded_stride.value(0) - : exts.extent(Ranks)) * + : exts.extent(Ranks)) * res), ...); return res; @@ -533,7 +584,7 @@ public: #endif MDSPAN_INLINE_FUNCTION_DEFAULTED constexpr mapping(const mapping&) noexcept = default; - MDSPAN_INLINE_FUNCTION_DEFAULTED mapping& operator=(const mapping&) noexcept = default; + MDSPAN_INLINE_FUNCTION_DEFAULTED constexpr mapping& operator=(const mapping&) noexcept = default; /** * Initializes the mapping with the given extents. @@ -577,56 +628,62 @@ public: */ MDSPAN_TEMPLATE_REQUIRES( class _OtherExtents, - /* requires */ ( - std::is_constructible_v - ) - ) - MDSPAN_CONDITIONAL_EXPLICIT((!std::is_convertible_v<_OtherExtents, extents_type>)) + /* requires */ (std::is_constructible_v)) + MDSPAN_CONDITIONAL_EXPLICIT( + (!std::is_convertible_v<_OtherExtents, extents_type>)) + MDSPAN_INLINE_FUNCTION constexpr mapping(const layout_right::mapping<_OtherExtents> &other_mapping) - : padded_stride(padded_stride_type::init_padding(other_mapping, std::integral_constant{})), - exts(other_mapping.extents()) - { - static_assert((_OtherExtents::rank() > 1) || (padded_stride_type::static_value() != dynamic_extent) || (_OtherExtents::static_extent(extent_to_pad_idx) != dynamic_extent) - || (padded_stride_type::static_value() == _OtherExtents::static_extent(extent_to_pad_idx))); + : padded_stride(padded_stride_type::init_padding( + other_mapping, + std::integral_constant{})), + exts(other_mapping.extents()) { + static_assert( + (_OtherExtents::rank() > 1) || + (padded_stride_type::static_value() != dynamic_extent) || + (_OtherExtents::static_extent(extent_to_pad_idx) != dynamic_extent) || + (padded_stride_type::static_value() == + _OtherExtents::static_extent(extent_to_pad_idx))); } /** * Converting constructor from `layout_stride::mapping`. * - * This overload participates in overload resolution only if `is_constructible_v` is true + * This overload participates in overload resolution only if + * `is_constructible_v` is true */ MDSPAN_TEMPLATE_REQUIRES( class _OtherExtents, - /* requires */ ( - std::is_constructible_v - ) - ) + /* requires */ (std::is_constructible_v)) MDSPAN_CONDITIONAL_EXPLICIT((extents_type::rank() > 0)) + MDSPAN_INLINE_FUNCTION constexpr mapping(const layout_stride::mapping<_OtherExtents> &other_mapping) - : padded_stride(padded_stride_type::init_padding(other_mapping, std::integral_constant{})), - exts(other_mapping.extents()) - {} + : padded_stride(padded_stride_type::init_padding( + other_mapping, + std::integral_constant{})), + exts(other_mapping.extents()) {} /** * Converting constructor from `layout_right_padded::mapping`. * - * This overload participates in overload resolution only if `is_constructible_v` is true. - * Either `padding_value` or `OtherPaddingStride` must be `std::dynamic_extent`, or `padding_value == OtherPaddingStride`. + * This overload participates in overload resolution only if + * `is_constructible_v` is true. Either + * `padding_value` or `OtherPaddingStride` must be `std::dynamic_extent`, or + * `padding_value == OtherPaddingStride`. */ MDSPAN_TEMPLATE_REQUIRES( class _Mapping, - /* requires */ ( - detail::is_layout_right_padded_mapping<_Mapping>::value - && std::is_constructible_v - ) - ) + /* requires */ (detail::is_layout_right_padded_mapping<_Mapping>::value + &&std::is_constructible_v< + extents_type, typename _Mapping::extents_type>)) MDSPAN_CONDITIONAL_EXPLICIT((extents_type::rank() > 1 && (padding_value == dynamic_extent || _Mapping::padding_value == dynamic_extent))) + MDSPAN_INLINE_FUNCTION constexpr mapping(const _Mapping &other_mapping) - : padded_stride(padded_stride_type::init_padding(other_mapping, std::integral_constant{})), - exts(other_mapping.extents()) - { + : padded_stride(padded_stride_type::init_padding( + other_mapping, + std::integral_constant{})), + exts(other_mapping.extents()) { static_assert(padding_value == dynamic_extent || _Mapping::padding_value == dynamic_extent || padding_value == _Mapping::padding_value); @@ -635,41 +692,42 @@ public: /** * Converting constructor from `layout_left_padded::mapping`. * - * This overload participates in overload resolution only if `extents_type::rank()` is 0 or 1 and `is_constructible_v` is `true`. + * This overload participates in overload resolution only if + * `extents_type::rank()` is 0 or 1 and `is_constructible_v` is `true`. */ MDSPAN_TEMPLATE_REQUIRES( class _Mapping, - /* requires */ ( - detail::is_layout_left_padded_mapping<_Mapping>::value - && extents_type::rank() <= 1 - && std::is_constructible_v - ) - ) - MDSPAN_CONDITIONAL_EXPLICIT((!std::is_convertible_v)) + /* requires */ (detail::is_layout_left_padded_mapping<_Mapping>::value + &&extents_type::rank() <= 1 && + std::is_constructible_v)) + MDSPAN_CONDITIONAL_EXPLICIT( + (!std::is_convertible_v)) + MDSPAN_INLINE_FUNCTION constexpr mapping(const _Mapping &other_mapping) noexcept - : padded_stride(padded_stride_type::init_padding(other_mapping.extents(), other_mapping.extents().extent(extent_to_pad_idx))), - exts(other_mapping.extents()) - {} + : padded_stride(padded_stride_type::init_padding( + other_mapping.extents(), + other_mapping.extents().extent(extent_to_pad_idx))), + exts(other_mapping.extents()) {} - constexpr const extents_type &extents() const noexcept - { + MDSPAN_INLINE_FUNCTION constexpr const extents_type & + extents() const noexcept { return exts; } - constexpr std::array - strides() const noexcept - { - if constexpr ( extents_type::rank() == 0 ) { + MDSPAN_INLINE_FUNCTION constexpr std::array + strides() const noexcept { + if constexpr (extents_type::rank() == 0) { return {}; - } else if constexpr ( extents_type::rank() == 1 ) { + } else if constexpr (extents_type::rank() == 1) { return {1}; } else { index_type value = 1; std::array s{}; s[extent_to_pad_idx] = value; value *= padded_stride.value(0); - for (rank_type r = extent_to_pad_idx - 1; r > 0; --r) - { + for (rank_type r = extent_to_pad_idx - 1; r > 0; --r) { s[r] = value; value *= exts.extent(r); } @@ -678,17 +736,15 @@ public: } } - constexpr index_type - required_span_size() const noexcept - { - if constexpr ( extents_type::rank() == 0 ) { + MDSPAN_INLINE_FUNCTION constexpr index_type + required_span_size() const noexcept { + if constexpr (extents_type::rank() == 0) { return 1; - } else if constexpr ( extents_type::rank() == 1 ) { + } else if constexpr (extents_type::rank() == 1) { return exts.extent(0); } else { index_type value = 1; - for (rank_type r = 0; r < extent_to_pad_idx; ++r) - { + for (rank_type r = 0; r < extent_to_pad_idx; ++r) { value *= exts.extent(r); } return value * padded_stride.value(0); @@ -705,40 +761,47 @@ public: */ MDSPAN_TEMPLATE_REQUIRES( class... _Indices, - /* requires */ ( - sizeof...(_Indices) == extents_type::rank() && - (::MDSPAN_IMPL_STANDARD_NAMESPACE::detail::are_valid_indices()) - ) - ) - constexpr size_t operator()(_Indices... idxs) const noexcept - { + /* requires */ (sizeof...(_Indices) == extents_type::rank() && + (::MDSPAN_IMPL_STANDARD_NAMESPACE::detail:: + are_valid_indices()))) + MDSPAN_INLINE_FUNCTION constexpr size_t + operator()(_Indices... idxs) const noexcept { return compute_offset(std::index_sequence_for<_Indices...>{}, idxs...); } - static constexpr bool is_always_unique() noexcept { return true; } - static constexpr bool is_always_exhaustive() noexcept - { - return (extents_type::rank() <= rank_type(1)) - || (extents_type::static_extent(extent_to_pad_idx) != dynamic_extent - && extents_type::static_extent(extent_to_pad_idx) == padded_stride_type::static_value()); + MDSPAN_INLINE_FUNCTION static constexpr bool is_always_unique() noexcept { + return true; } - static constexpr bool is_always_strided() noexcept { return true; } - - static constexpr bool is_unique() noexcept { return true; } - constexpr bool is_exhaustive() const noexcept - { - return (extents_type::rank() < 2) - || (exts.extent(extent_to_pad_idx) == padded_stride.value(0)); + MDSPAN_INLINE_FUNCTION static constexpr bool is_always_exhaustive() noexcept { + return (extents_type::rank() <= rank_type(1)) || + (extents_type::static_extent(extent_to_pad_idx) != dynamic_extent && + extents_type::static_extent(extent_to_pad_idx) == + padded_stride_type::static_value()); + } + MDSPAN_INLINE_FUNCTION static constexpr bool is_always_strided() noexcept { + return true; } - static constexpr bool is_strided() noexcept { return true; } - constexpr index_type stride(rank_type r) const noexcept - { + MDSPAN_INLINE_FUNCTION static constexpr bool is_unique() noexcept { + return true; + } + MDSPAN_INLINE_FUNCTION constexpr bool is_exhaustive() const noexcept { + return (extents_type::rank() < 2) || + (exts.extent(extent_to_pad_idx) == padded_stride.value(0)); + } + MDSPAN_INLINE_FUNCTION static constexpr bool is_strided() noexcept { + return true; + } + + MDSPAN_INLINE_FUNCTION constexpr index_type + stride(rank_type r) const noexcept { assert(r < extents_type::rank()); - if(r == extents_type::rank() - 1) return index_type(1); + if (r == extents_type::rank() - 1) + return index_type(1); index_type value = padded_stride.value(0); - for (rank_type k = extents_type::rank() - 2; k > r; k--) value *= exts.extent(k); + for (rank_type k = extents_type::rank() - 2; k > r; k--) + value *= exts.extent(k); return value; } @@ -746,26 +809,26 @@ public: /** * Equality operator between `layout_right_padded`s * - * This overload only participates in overload resolution if `OtherExtents::rank() == extents_type::rank()`. + * This overload only participates in overload resolution if + * `OtherExtents::rank() == extents_type::rank()`. * - * \note There is currently a difference from p2642r2, where this function is specified as taking - * `layout_right_padded< padding_value >::mapping< Extents>`. However, this makes `padding_value` non-deducible. + * \note There is currently a difference from p2642r2, where this function is + * specified as taking `layout_right_padded< padding_value >::mapping< + * Extents>`. However, this makes `padding_value` non-deducible. */ MDSPAN_TEMPLATE_REQUIRES( class _Mapping, - /* requires */ ( - detail::is_layout_right_padded_mapping<_Mapping>::value - && (_Mapping::extents_type::rank() == extents_type::rank()) - ) - ) - friend constexpr bool operator==(const mapping &left, const _Mapping &right) noexcept - { - // Workaround for some compilers not short-circuiting properly with compile-time checks - // i.e. we can't access stride(_padding_stride_idx) of a rank 0 mapping + /* requires */ (detail::is_layout_right_padded_mapping<_Mapping>::value && + (_Mapping::extents_type::rank() == extents_type::rank()))) + MDSPAN_INLINE_FUNCTION friend constexpr bool + operator==(const mapping &left, const _Mapping &right) noexcept { + // Workaround for some compilers not short-circuiting properly with + // compile-time checks i.e. we can't access stride(_padding_stride_idx) of a + // rank 0 mapping bool strides_equal = true; - if constexpr (extents_type::rank() > rank_type(1)) - { - strides_equal = left.stride(padded_stride_idx) == right.stride(padded_stride_idx); + if constexpr (extents_type::rank() > rank_type(1)) { + strides_equal = + left.stride(padded_stride_idx) == right.stride(padded_stride_idx); } return (left.extents() == right.extents()) && strides_equal; } @@ -774,20 +837,31 @@ public: /** * Inequality operator between `layout_right_padded`s * - * This overload only participates in overload resolution if `OtherExtents::rank() == extents_type::rank()`. + * This overload only participates in overload resolution if + * `OtherExtents::rank() == extents_type::rank()`. */ MDSPAN_TEMPLATE_REQUIRES( class _Mapping, - /* requires */ ( - detail::is_layout_right_padded_mapping<_Mapping>::value - && (_Mapping::extents_type::rank() == extents_type::rank()) - ) - ) - friend constexpr bool operator!=(const mapping &left, const _Mapping &right) noexcept - { + /* requires */ (detail::is_layout_right_padded_mapping<_Mapping>::value && + (_Mapping::extents_type::rank() == extents_type::rank()))) + MDSPAN_INLINE_FUNCTION friend constexpr bool + operator!=(const mapping &left, const _Mapping &right) noexcept { return !(left == right); } #endif + + // [mdspan.submdspan.mapping], submdspan mapping specialization + template + MDSPAN_INLINE_FUNCTION + constexpr auto submdspan_mapping_impl( + SliceSpecifiers... slices) const; + + template + MDSPAN_INLINE_FUNCTION + friend constexpr auto submdspan_mapping( + const mapping& src, SliceSpecifiers... slices) { + return src.submdspan_mapping_impl(slices...); + } }; } } diff --git a/lib/kokkos/tpls/mdspan/include/experimental/__p2642_bits/layout_padded_fwd.hpp b/lib/kokkos/tpls/mdspan/include/experimental/__p2642_bits/layout_padded_fwd.hpp index 945f091a2d..18daa28cc6 100644 --- a/lib/kokkos/tpls/mdspan/include/experimental/__p2642_bits/layout_padded_fwd.hpp +++ b/lib/kokkos/tpls/mdspan/include/experimental/__p2642_bits/layout_padded_fwd.hpp @@ -17,6 +17,7 @@ #include #include "../__p0009_bits/dynamic_extent.hpp" +#include "../__p0009_bits/utility.hpp" namespace MDSPAN_IMPL_STANDARD_NAMESPACE { namespace MDSPAN_IMPL_PROPOSED_NAMESPACE { @@ -82,36 +83,49 @@ struct is_layout_right_padded_mapping<_Mapping, std::enable_if_t::template mapping>::value>> : std::true_type {}; + template -constexpr void check_padded_layout_converting_constructor_mandates() +constexpr void check_padded_layout_converting_constructor_mandates(MDSPAN_IMPL_STANDARD_NAMESPACE::detail::with_rank<0>) {} + +template +constexpr void check_padded_layout_converting_constructor_mandates(MDSPAN_IMPL_STANDARD_NAMESPACE::detail::with_rank<1>) {} + +template +constexpr void check_padded_layout_converting_constructor_mandates(MDSPAN_IMPL_STANDARD_NAMESPACE::detail::with_rank) { - if constexpr (_LayoutExtentsType::rank() > 1) { - using extents_type = typename _PaddedLayoutMappingType::extents_type; - constexpr auto padding_value = _PaddedLayoutMappingType::padding_value; - constexpr auto idx = layout_padded_constants::extent_to_pad_idx; - if constexpr ((_LayoutExtentsType::static_extent(idx) != dynamic_extent) && - (extents_type::static_extent(idx) != dynamic_extent) && - (padding_value != dynamic_extent)) { - if constexpr (padding_value == 0) { - static_assert(_LayoutExtentsType::static_extent(idx) == 0); - } else { - static_assert( - _LayoutExtentsType::static_extent(idx) % padding_value == 0); - } - } - } + using extents_type = typename _PaddedLayoutMappingType::extents_type; + constexpr auto padding_value = _PaddedLayoutMappingType::padding_value; + constexpr auto idx = layout_padded_constants::extent_to_pad_idx; + + constexpr auto statically_determinable = + (_LayoutExtentsType::static_extent(idx) != dynamic_extent) && + (extents_type::static_extent(idx) != dynamic_extent) && + (padding_value != dynamic_extent); + + static_assert(!statically_determinable || + (padding_value == 0 + ? _LayoutExtentsType::static_extent(idx) == 0 + : _LayoutExtentsType::static_extent(idx) % padding_value == 0), + ""); } template -constexpr void check_padded_layout_converting_constructor_preconditions([[maybe_unused]] const _OtherMapping &other_mapping) { - if constexpr (_ExtentsType::rank() > 1) { - constexpr auto padded_stride_idx = - layout_padded_constants::padded_stride_idx; - constexpr auto extent_to_pad_idx = layout_padded_constants::extent_to_pad_idx; - assert(other_mapping.stride(padded_stride_idx) == other_mapping.extents().extent(extent_to_pad_idx)); - } -} +constexpr void check_padded_layout_converting_constructor_preconditions(MDSPAN_IMPL_STANDARD_NAMESPACE::detail::with_rank<0>, + const _OtherMapping&) {} +template +constexpr void check_padded_layout_converting_constructor_preconditions(MDSPAN_IMPL_STANDARD_NAMESPACE::detail::with_rank<1>, + const _OtherMapping&) {} +template +constexpr void check_padded_layout_converting_constructor_preconditions(MDSPAN_IMPL_STANDARD_NAMESPACE::detail::with_rank, + const _OtherMapping &other_mapping) { + constexpr auto padded_stride_idx = + layout_padded_constants::padded_stride_idx; + constexpr auto extent_to_pad_idx = layout_padded_constants::extent_to_pad_idx; + MDSPAN_IMPL_PRECONDITION(other_mapping.stride(padded_stride_idx) == other_mapping.extents().extent(extent_to_pad_idx)); +} + + } } } diff --git a/lib/kokkos/tpls/mdspan/include/mdspan/mdspan.hpp b/lib/kokkos/tpls/mdspan/include/mdspan/mdspan.hpp index ac72a1a4e6..4a0e354ffd 100644 --- a/lib/kokkos/tpls/mdspan/include/mdspan/mdspan.hpp +++ b/lib/kokkos/tpls/mdspan/include/mdspan/mdspan.hpp @@ -38,5 +38,6 @@ #include "../experimental/__p2642_bits/layout_padded.hpp" #include "../experimental/__p2630_bits/submdspan.hpp" #endif +#include "../experimental/__p2389_bits/dims.hpp" #endif // MDSPAN_HPP_ From cfcd7ddfbcc308e75b8608cf6669f2751ed06776 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Wed, 11 Sep 2024 09:31:54 -0600 Subject: [PATCH 175/314] Add KOKKOS_ENABLE_ATOMICS_BYPASS --- src/MAKE/OPTIONS/Makefile.kokkos_mpi_only | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/MAKE/OPTIONS/Makefile.kokkos_mpi_only b/src/MAKE/OPTIONS/Makefile.kokkos_mpi_only index e1f7005617..5c39ac8f3e 100644 --- a/src/MAKE/OPTIONS/Makefile.kokkos_mpi_only +++ b/src/MAKE/OPTIONS/Makefile.kokkos_mpi_only @@ -7,7 +7,7 @@ SHELL = /bin/sh # specify flags and libraries needed for your compiler CC = mpicxx -CCFLAGS = -g -O3 -DNDEBUG +CCFLAGS = -g -O3 -DNDEBUG -DKOKKOS_ENABLE_ATOMICS_BYPASS SHFLAGS = -fPIC # uncomment when compiling with Intel 21.5 or older FMTFLAGS = # -std=c++11 From 64db592a847a28443f6ce2e2e57cb844d0a744b9 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Wed, 11 Sep 2024 09:45:21 -0600 Subject: [PATCH 176/314] Update Kokkos version in CMake --- cmake/Modules/Packages/KOKKOS.cmake | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/cmake/Modules/Packages/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake index bf0a18d324..cbda60fc53 100644 --- a/cmake/Modules/Packages/KOKKOS.cmake +++ b/cmake/Modules/Packages/KOKKOS.cmake @@ -45,8 +45,8 @@ if(DOWNLOAD_KOKKOS) list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_CXX_EXTENSIONS=${CMAKE_CXX_EXTENSIONS}") list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE}") include(ExternalProject) - set(KOKKOS_URL "https://github.com/kokkos/kokkos/archive/4.3.01.tar.gz" CACHE STRING "URL for KOKKOS tarball") - set(KOKKOS_MD5 "243de871b3dc2cf3990c1c404032df83" CACHE STRING "MD5 checksum of KOKKOS tarball") + set(KOKKOS_URL "https://github.com/kokkos/kokkos/archive/4.4.00.tar.gz" CACHE STRING "URL for KOKKOS tarball") + set(KOKKOS_MD5 "95af2e2d4b10a67a63cce09715fba127" CACHE STRING "MD5 checksum of KOKKOS tarball") mark_as_advanced(KOKKOS_URL) mark_as_advanced(KOKKOS_MD5) GetFallbackURL(KOKKOS_URL KOKKOS_FALLBACK) @@ -71,7 +71,7 @@ if(DOWNLOAD_KOKKOS) add_dependencies(LAMMPS::KOKKOSCORE kokkos_build) add_dependencies(LAMMPS::KOKKOSCONTAINERS kokkos_build) elseif(EXTERNAL_KOKKOS) - find_package(Kokkos 4.3.01 REQUIRED CONFIG) + find_package(Kokkos 4.4.00 REQUIRED CONFIG) target_link_libraries(lammps PRIVATE Kokkos::kokkos) else() set(LAMMPS_LIB_KOKKOS_SRC_DIR ${LAMMPS_LIB_SOURCE_DIR}/kokkos) From 0ebd4f5ddb5f2efa909237df9e3b508d3ada1bc3 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Wed, 11 Sep 2024 21:33:07 -0600 Subject: [PATCH 177/314] Make CMake Doc build docenv optional --- cmake/Modules/Documentation.cmake | 48 +++++++++++++++++++------------ cmake/Modules/FindSphinx.cmake | 29 +++++++++++++++++++ 2 files changed, 59 insertions(+), 18 deletions(-) create mode 100644 cmake/Modules/FindSphinx.cmake diff --git a/cmake/Modules/Documentation.cmake b/cmake/Modules/Documentation.cmake index 400109067f..7b8f4a5ba0 100644 --- a/cmake/Modules/Documentation.cmake +++ b/cmake/Modules/Documentation.cmake @@ -4,6 +4,8 @@ option(BUILD_DOC "Build LAMMPS HTML documentation" OFF) if(BUILD_DOC) + option(BUILD_DOC_VENV "Build LAMMPS documentation virtual environment" ON) + mark_as_advanced(BUILD_DOC_VENV) # Current Sphinx versions require at least Python 3.8 # use default (or custom) Python executable, if version is sufficient if(Python_VERSION VERSION_GREATER_EQUAL 3.8) @@ -18,14 +20,6 @@ if(BUILD_DOC) find_package(Doxygen 1.8.10 REQUIRED) file(GLOB DOC_SOURCES CONFIGURE_DEPENDS ${LAMMPS_DOC_DIR}/src/[^.]*.rst) - add_custom_command( - OUTPUT docenv - COMMAND ${VIRTUALENV} docenv - ) - - set(DOCENV_BINARY_DIR ${CMAKE_BINARY_DIR}/docenv/bin) - set(DOCENV_REQUIREMENTS_FILE ${LAMMPS_DOC_DIR}/utils/requirements.txt) - set(SPHINX_CONFIG_DIR ${LAMMPS_DOC_DIR}/utils/sphinx-config) set(SPHINX_CONFIG_FILE_TEMPLATE ${SPHINX_CONFIG_DIR}/conf.py.in) set(SPHINX_STATIC_DIR ${SPHINX_CONFIG_DIR}/_static) @@ -44,14 +38,32 @@ if(BUILD_DOC) # configure paths in conf.py, since relative paths change when file is copied configure_file(${SPHINX_CONFIG_FILE_TEMPLATE} ${DOC_BUILD_CONFIG_FILE}) - add_custom_command( - OUTPUT ${DOC_BUILD_DIR}/requirements.txt - DEPENDS docenv ${DOCENV_REQUIREMENTS_FILE} - COMMAND ${CMAKE_COMMAND} -E copy ${DOCENV_REQUIREMENTS_FILE} ${DOC_BUILD_DIR}/requirements.txt - COMMAND ${DOCENV_BINARY_DIR}/pip $ENV{PIP_OPTIONS} install --upgrade pip - COMMAND ${DOCENV_BINARY_DIR}/pip $ENV{PIP_OPTIONS} install --upgrade ${LAMMPS_DOC_DIR}/utils/converters - COMMAND ${DOCENV_BINARY_DIR}/pip $ENV{PIP_OPTIONS} install -r ${DOC_BUILD_DIR}/requirements.txt --upgrade - ) + if(BUILD_DOC_VENV) + add_custom_command( + OUTPUT docenv + COMMAND ${VIRTUALENV} docenv + ) + + set(DOCENV_BINARY_DIR ${CMAKE_BINARY_DIR}/docenv/bin) + set(DOCENV_REQUIREMENTS_FILE ${LAMMPS_DOC_DIR}/utils/requirements.txt) + + add_custom_command( + OUTPUT ${DOC_BUILD_DIR}/requirements.txt + DEPENDS docenv ${DOCENV_REQUIREMENTS_FILE} + COMMAND ${CMAKE_COMMAND} -E copy ${DOCENV_REQUIREMENTS_FILE} ${DOC_BUILD_DIR}/requirements.txt + COMMAND ${DOCENV_BINARY_DIR}/pip $ENV{PIP_OPTIONS} install --upgrade pip + COMMAND ${DOCENV_BINARY_DIR}/pip $ENV{PIP_OPTIONS} install --upgrade ${LAMMPS_DOC_DIR}/utils/converters + COMMAND ${DOCENV_BINARY_DIR}/pip $ENV{PIP_OPTIONS} install -r ${DOC_BUILD_DIR}/requirements.txt --upgrade + ) + + set(DOCENV_DEPS docenv ${DOC_BUILD_DIR}/requirements.txt) + if(NOT TARGET Sphinx::sphinx-build) + add_executable(Sphinx::sphinx-build IMPORTED GLOBAL) + set_target_properties(Sphinx::sphinx-build PROPERTIES IMPORTED_LOCATION "${DOCENV_BINARY_DIR}/sphinx-build") + endif() + else() + find_package(Sphinx) + endif() set(MATHJAX_URL "https://github.com/mathjax/MathJax/archive/3.1.3.tar.gz" CACHE STRING "URL for MathJax tarball") set(MATHJAX_MD5 "b81661c6e6ba06278e6ae37b30b0c492" CACHE STRING "MD5 checksum of MathJax tarball") @@ -97,8 +109,8 @@ if(BUILD_DOC) endif() add_custom_command( OUTPUT html - DEPENDS ${DOC_SOURCES} docenv ${DOC_BUILD_DIR}/requirements.txt ${DOXYGEN_XML_DIR}/index.xml ${BUILD_DOC_CONFIG_FILE} - COMMAND ${DOCENV_BINARY_DIR}/sphinx-build ${SPHINX_EXTRA_OPTS} -b html -c ${DOC_BUILD_DIR} -d ${DOC_BUILD_DIR}/doctrees ${LAMMPS_DOC_DIR}/src ${DOC_BUILD_DIR}/html + DEPENDS ${DOC_SOURCES} ${DOCENV_DEPS} ${DOXYGEN_XML_DIR}/index.xml ${BUILD_DOC_CONFIG_FILE} + COMMAND Sphinx::sphinx-build ${SPHINX_EXTRA_OPTS} -b html -c ${DOC_BUILD_DIR} -d ${DOC_BUILD_DIR}/doctrees ${LAMMPS_DOC_DIR}/src ${DOC_BUILD_DIR}/html COMMAND ${CMAKE_COMMAND} -E create_symlink Manual.html ${DOC_BUILD_DIR}/html/index.html COMMAND ${CMAKE_COMMAND} -E copy_directory ${LAMMPS_DOC_DIR}/src/PDF ${DOC_BUILD_DIR}/html/PDF COMMAND ${CMAKE_COMMAND} -E remove -f ${DOXYGEN_XML_DIR}/run.stamp diff --git a/cmake/Modules/FindSphinx.cmake b/cmake/Modules/FindSphinx.cmake new file mode 100644 index 0000000000..3718ecc543 --- /dev/null +++ b/cmake/Modules/FindSphinx.cmake @@ -0,0 +1,29 @@ +# Find sphinx-build +find_program(Sphinx_EXECUTABLE NAMES sphinx-build + PATH_SUFFIXES bin + DOC "Sphinx documenation build executable") +mark_as_advanced(Sphinx_EXECUTABLE) + +if(Sphinx_EXECUTABLE) + execute_process(COMMAND ${Sphinx_EXECUTABLE} --version + OUTPUT_VARIABLE sphinx_version + OUTPUT_STRIP_TRAILING_WHITESPACE + RESULT_VARIABLE _sphinx_version_result) + + if(_sphinx_version_result) + message(WARNING "Unable to determine sphinx-build verison: ${_sphinx_version_result}") + else() + string(REGEX REPLACE "sphinx-build ([0-9.]+).*" + "\\1" + Sphinx_VERSION + "${sphinx_version}") + endif() + + if(NOT TARGET Sphinx::sphinx-build) + add_executable(Sphinx::sphinx-build IMPORTED GLOBAL) + set_target_properties(Sphinx::sphinx-build PROPERTIES IMPORTED_LOCATION "${Sphinx_EXECUTABLE}") + endif() +endif() + +include(FindPackageHandleStandardArgs) +find_package_handle_standard_args(Sphinx REQUIRED_VARS Sphinx_EXECUTABLE VERSION_VAR Sphinx_VERSION) From 18f1d32f8e5f97c6f6e6694fcde021795a311d5f Mon Sep 17 00:00:00 2001 From: jmgoff <34103038+jmgoff@users.noreply.github.com> Date: Thu, 12 Sep 2024 09:00:55 -0600 Subject: [PATCH 178/314] Apply suggestions from code review Co-authored-by: Axel Kohlmeyer --- doc/src/region.rst | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/src/region.rst b/doc/src/region.rst index 7ceef94b04..3a27c4b5ff 100644 --- a/doc/src/region.rst +++ b/doc/src/region.rst @@ -18,7 +18,7 @@ Syntax *delete* = no args *block* args = xlo xhi ylo yhi zlo zhi xlo,xhi,ylo,yhi,zlo,zhi = bounds of block in all dimensions (distance units) - xlo,xhi,ylo,yhi,zlo,zhi can be a variable + xlo,xhi,ylo,yhi,zlo,zhi can be a variable (see below) *cone* args = dim c1 c2 radlo radhi lo hi dim = *x* or *y* or *z* = axis of cone c1,c2 = coords of cone axis in other 2 dimensions (distance units) @@ -38,7 +38,7 @@ Syntax *plane* args = px py pz nx ny nz px,py,pz = point on the plane (distance units) nx,ny,nz = direction normal to plane (distance units) - px,py,pz can be a variable + px,py,pz can be a variable (see below) *prism* args = xlo xhi ylo yhi zlo zhi xy xz yz xlo,xhi,ylo,yhi,zlo,zhi = bounds of untilted prism (distance units) xy = distance to tilt y in x direction (distance units) From dc15e4ae81e34d2eda076afe5a5a42fad9f7c99f Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 12 Sep 2024 10:50:19 -0600 Subject: [PATCH 179/314] Enforce options in CMake --- cmake/Modules/Packages/KOKKOS.cmake | 11 +++++++++++ 1 file changed, 11 insertions(+) diff --git a/cmake/Modules/Packages/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake index cbda60fc53..8c5b1229b5 100644 --- a/cmake/Modules/Packages/KOKKOS.cmake +++ b/cmake/Modules/Packages/KOKKOS.cmake @@ -10,6 +10,8 @@ endif() if(Kokkos_ENABLE_CUDA) message(STATUS "KOKKOS: Enabling CUDA LAMBDA function support") set(Kokkos_ENABLE_CUDA_LAMBDA ON CACHE BOOL "" FORCE) + message(STATUS "KOKKOS: Disabling CUDA malloc async support") + set(Kokkos_ENABLE_IMPL_CUDA_MALLOC_ASYNC OFF CACHE BOOL "" FORCE) endif() # Adding OpenMP compiler flags without the checks done for # BUILD_OMP can result in compile failures. Enforce consistency. @@ -18,6 +20,15 @@ if(Kokkos_ENABLE_OPENMP) message(FATAL_ERROR "Must enable BUILD_OMP with Kokkos_ENABLE_OPENMP") endif() endif() + +if(Kokkos_ENABLE_SERIAL) + if(NOT (Kokkos_ENABLE_OPENMP OR Kokkos_ENABLE_THREADS OR + Kokkos_ENABLE_CUDA OR Kokkos_ENABLE_HIP OR Kokkos_ENABLE_SYCL + OR Kokkos_ENABLE_OPENMPTARGET)) + message(STATUS "KOKKOS: Disabling atomics for Serial Backend") + set(Kokkos_ENABLE_ATOMICS_BYPASS ON CACHE BOOL "" FORCE) + endif() +endif() ######################################################################## option(EXTERNAL_KOKKOS "Build against external kokkos library" OFF) From 7b192282994cfca22fae9f06313f6cc996c33ec8 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 12 Sep 2024 11:30:11 -0600 Subject: [PATCH 180/314] Make realloc_kokkos function safer, suggested in discussion with @weinbe2 --- src/KOKKOS/memory_kokkos.h | 14 ++++++++++++-- 1 file changed, 12 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/memory_kokkos.h b/src/KOKKOS/memory_kokkos.h index 0c7555875e..2b136375b2 100644 --- a/src/KOKKOS/memory_kokkos.h +++ b/src/KOKKOS/memory_kokkos.h @@ -327,13 +327,23 @@ void destroy_kokkos(TYPE data, typename TYPE::value_type*** &array) /* ---------------------------------------------------------------------- reallocate Kokkos views without initialization deallocate first to reduce memory use + for the first case, enforce values are given for all dimensions + for the second case, allow zero values given for dimensions ------------------------------------------------------------------------- */ template -static void realloc_kokkos(TYPE &data, const char *name, Indices... ns) +static std::enable_if_t realloc_kokkos(TYPE &data, const char *name, Indices... ns) { data = TYPE(); - data = TYPE(Kokkos::NoInit(std::string(name)), ns...); + data = TYPE(std::string(name), ns...); +} + +template +static std::enable_if_t realloc_kokkos_allow_zero(TYPE &data, const char *name, Indices... ns) +{ + data = TYPE(); + if constexpr (sizeof...(Indices) != 0) + data = TYPE(std::string(name), ns...); } /* ---------------------------------------------------------------------- From 72024e90c987cb98d642a5993368d880c7928806 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 12 Sep 2024 14:18:31 -0600 Subject: [PATCH 181/314] Only check dynamic rank --- src/KOKKOS/memory_kokkos.h | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/memory_kokkos.h b/src/KOKKOS/memory_kokkos.h index 2b136375b2..026c8afcb4 100644 --- a/src/KOKKOS/memory_kokkos.h +++ b/src/KOKKOS/memory_kokkos.h @@ -332,14 +332,14 @@ void destroy_kokkos(TYPE data, typename TYPE::value_type*** &array) ------------------------------------------------------------------------- */ template -static std::enable_if_t realloc_kokkos(TYPE &data, const char *name, Indices... ns) +static std::enable_if_t realloc_kokkos(TYPE &data, const char *name, Indices... ns) { data = TYPE(); data = TYPE(std::string(name), ns...); } template -static std::enable_if_t realloc_kokkos_allow_zero(TYPE &data, const char *name, Indices... ns) +static std::enable_if_t realloc_kokkos_allow_zero(TYPE &data, const char *name, Indices... ns) { data = TYPE(); if constexpr (sizeof...(Indices) != 0) From 5699e3c8cf43e6839c636eabfbb60ba148b341ac Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 12 Sep 2024 17:34:12 -0400 Subject: [PATCH 182/314] add overridable settings --- cmake/Modules/Packages/KOKKOS.cmake | 17 +++++++++++++++-- 1 file changed, 15 insertions(+), 2 deletions(-) diff --git a/cmake/Modules/Packages/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake index 8c5b1229b5..08b109eff4 100644 --- a/cmake/Modules/Packages/KOKKOS.cmake +++ b/cmake/Modules/Packages/KOKKOS.cmake @@ -10,8 +10,21 @@ endif() if(Kokkos_ENABLE_CUDA) message(STATUS "KOKKOS: Enabling CUDA LAMBDA function support") set(Kokkos_ENABLE_CUDA_LAMBDA ON CACHE BOOL "" FORCE) - message(STATUS "KOKKOS: Disabling CUDA malloc async support") - set(Kokkos_ENABLE_IMPL_CUDA_MALLOC_ASYNC OFF CACHE BOOL "" FORCE) + option(Kokkos_ENABLE_IMPL_CUDA_MALLOC_ASYNC "CUDA asynchronous malloc support" OFF) + mark_as_advanced(Kokkos_ENABLE_IMPL_CUDA_MALLOC_ASYNC) + if(Kokkos_ENABLE_IMPL_CUDA_MALLOC_ASYNC) + message(STATUS "KOKKOS: CUDA malloc async support enabled") + else() + message(STATUS "KOKKOS: CUDA malloc async support disabled") + endif() +endif() +if(Kokkos_ENABLE_HIP) + option(KOKKOS_ENABLE_IMPL_HIP_UNIFIED_MEMORY "Enable unified memory with HIP" ON) + mark_as_advanced(KOKKOS_ENABLE_IMPL_HIP_UNIFIED_MEMORY) + option(KOKKOS_ENABLE_HIP_MULTIPLE_KERNEL_INSTANTIATIONS "Enable multiple kernel instantiations with HIP" ON) + mark_as_advanced(KOKKOS_ENABLE_HIP_MULTIPLE_KERNEL_INSTANTIATIONS) + option(KOKKOS_ENABLE_ROCTHRUST "Use RoCThrust library" ON) + mark_as_advanced(KOKKOS_ENABLE_ROCTHRUST) endif() # Adding OpenMP compiler flags without the checks done for # BUILD_OMP can result in compile failures. Enforce consistency. From 1adaab80aae703bdee10704510caab5d00becee2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 13 Sep 2024 00:11:13 -0400 Subject: [PATCH 183/314] make certain values for LAMMPS variables are initialized --- src/region_plane.cpp | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/region_plane.cpp b/src/region_plane.cpp index 5917efc11b..6dc162eead 100644 --- a/src/region_plane.cpp +++ b/src/region_plane.cpp @@ -27,6 +27,8 @@ using namespace LAMMPS_NS; RegPlane::RegPlane(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg), xstr(nullptr), ystr(nullptr), zstr(nullptr) { + xvar = yvar = zvar = 0.0; + options(narg - 8, &arg[8]); if (utils::strmatch(arg[2], "^v_")) { From 92bd9fc16105d272c874edf69b9e4990b48cf0c4 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 13 Sep 2024 02:18:48 -0400 Subject: [PATCH 184/314] fix linking a URL and fix spelling --- doc/src/Build_settings.rst | 3 +-- doc/utils/sphinx-config/false_positives.txt | 1 + 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/src/Build_settings.rst b/doc/src/Build_settings.rst index 2787560be5..e4a53ddee7 100644 --- a/doc/src/Build_settings.rst +++ b/doc/src/Build_settings.rst @@ -229,8 +229,7 @@ can be used with the Intel or GNU compiler (see the ``FFT_LIB`` setting above). The NVIDIA Performance Libraries (NVPL) FFT library is optimized for NVIDIA -Grace Armv9.0 architecture. You can download it from -`https://docs.nvidia.com/nvpl/`_. +Grace Armv9.0 architecture. You can download it from https://docs.nvidia.com/nvpl/ The cuFFT and hipFFT FFT libraries are packaged with NVIDIA's CUDA and AMD's HIP installations, respectively. These FFT libraries require the diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 3a714ffdd6..70d6b4e323 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -141,6 +141,7 @@ arg arge args argv +Armv arrhenius Arun arXiv From 97627bd77ab4adaec43e714c2a341e90c9b25204 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 13 Sep 2024 05:34:15 -0400 Subject: [PATCH 185/314] fix indexing error --- src/KOKKOS/pair_reaxff_kokkos.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/KOKKOS/pair_reaxff_kokkos.cpp b/src/KOKKOS/pair_reaxff_kokkos.cpp index 7af5889e62..741d7f846e 100644 --- a/src/KOKKOS/pair_reaxff_kokkos.cpp +++ b/src/KOKKOS/pair_reaxff_kokkos.cpp @@ -578,7 +578,7 @@ void PairReaxFFKokkos::Deallocate_Lookup_Tables() for (i = 0; i <= ntypes; ++i) { if (map[i] == -1) continue; for (j = i; j <= ntypes; ++j) { - if (map[i] == -1) continue; + if (map[j] == -1) continue; if (LR[i][j].n) { sfree(LR[i][j].y); sfree(LR[i][j].H); From 3079d51eaf06fd979801c2470a9ed0498eb62aec Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 13 Sep 2024 05:34:40 -0400 Subject: [PATCH 186/314] enforce that Pair::map is always initialized --- src/REAXFF/pair_reaxff.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/REAXFF/pair_reaxff.cpp b/src/REAXFF/pair_reaxff.cpp index b9f4f6c838..08e90933b2 100644 --- a/src/REAXFF/pair_reaxff.cpp +++ b/src/REAXFF/pair_reaxff.cpp @@ -174,6 +174,7 @@ void PairReaxFF::allocate() memory->create(cutsq,n+1,n+1,"pair:cutsq"); memory->create(cutghost,n+1,n+1,"pair:cutghost"); map = new int[n+1]; + for (int i = 0; i <= n; ++i) map[i] = -1; chi = new double[n+1]; eta = new double[n+1]; From 487f7ade68fa09a0ffe288e3bd6f0668e765f061 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 13 Sep 2024 12:14:49 -0600 Subject: [PATCH 187/314] Update Kokkos library in LAMMPS to v4.4.1 --- lib/kokkos/CHANGELOG.md | 15 ++ lib/kokkos/CMakeLists.txt | 2 +- lib/kokkos/Makefile.kokkos | 2 +- lib/kokkos/cmake/KokkosCore_config.h.in | 1 + lib/kokkos/cmake/kokkos_enable_options.cmake | 4 +- .../unit_tests/TestWithoutInitializing.hpp | 12 ++ lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp | 39 ++++- lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.hpp | 23 ++- .../core/src/Cuda/Kokkos_Cuda_Instance.cpp | 20 +++ lib/kokkos/core/src/Kokkos_View.hpp | 2 + lib/kokkos/core/src/OpenMP/Kokkos_OpenMP.cpp | 2 +- .../src/OpenMP/Kokkos_OpenMP_Instance.cpp | 39 +++-- .../src/OpenMP/Kokkos_OpenMP_Instance.hpp | 4 +- .../src/OpenMP/Kokkos_OpenMP_UniqueToken.hpp | 3 +- lib/kokkos/core/src/View/Kokkos_ViewAlloc.hpp | 45 ++++++ lib/kokkos/core/src/impl/Kokkos_ViewCtor.hpp | 25 ++- .../core/src/impl/Kokkos_ViewMapping.hpp | 10 +- lib/kokkos/core/unit_test/TestViewOfViews.hpp | 122 ++++++++++---- .../core/unit_test/cuda/TestCuda_Spaces.cpp | 16 ++ lib/kokkos/master_history.txt | 1 + lib/kokkos/simd/src/Kokkos_SIMD_AVX2.hpp | 12 +- lib/kokkos/simd/unit_tests/TestSIMD.cpp | 1 + .../include/TestSIMD_Construction.hpp | 150 ++++++++++++++++++ 23 files changed, 470 insertions(+), 80 deletions(-) create mode 100644 lib/kokkos/simd/unit_tests/include/TestSIMD_Construction.hpp diff --git a/lib/kokkos/CHANGELOG.md b/lib/kokkos/CHANGELOG.md index 78225f9e6c..7b1d69e566 100644 --- a/lib/kokkos/CHANGELOG.md +++ b/lib/kokkos/CHANGELOG.md @@ -1,5 +1,20 @@ # CHANGELOG +## [4.4.01](https://github.com/kokkos/kokkos/tree/4.4.01) +[Full Changelog](https://github.com/kokkos/kokkos/compare/4.0.00...4.4.01) + +### Features: +* Introduce new SequentialHostInit view allocation property [\#7229](https://github.com/kokkos/kokkos/pull/7229) + +### Backend and Architecture Enhancements: + +#### CUDA: +* Experimental support for unified memory mode (intended for Grace-Hopper etc.) [\#6823](https://github.com/kokkos/kokkos/pull/6823) + +### Bug Fixes +* OpenMP: Fix issue related to the visibility of an internal symbol with shared libraries that affected `ScatterView` in particular [\#7284](https://github.com/kokkos/kokkos/pull/7284) +* Fix implicit copy assignment operators in few AVX2 masks being deleted [#7296](https://github.com/kokkos/kokkos/pull/7296) + ## [4.4.00](https://github.com/kokkos/kokkos/tree/4.4.00) [Full Changelog](https://github.com/kokkos/kokkos/compare/4.3.01...4.4.00) diff --git a/lib/kokkos/CMakeLists.txt b/lib/kokkos/CMakeLists.txt index 054de2c1da..736cbac218 100644 --- a/lib/kokkos/CMakeLists.txt +++ b/lib/kokkos/CMakeLists.txt @@ -151,7 +151,7 @@ ENDIF() set(Kokkos_VERSION_MAJOR 4) set(Kokkos_VERSION_MINOR 4) -set(Kokkos_VERSION_PATCH 0) +set(Kokkos_VERSION_PATCH 1) set(Kokkos_VERSION "${Kokkos_VERSION_MAJOR}.${Kokkos_VERSION_MINOR}.${Kokkos_VERSION_PATCH}") message(STATUS "Kokkos version: ${Kokkos_VERSION}") math(EXPR KOKKOS_VERSION "${Kokkos_VERSION_MAJOR} * 10000 + ${Kokkos_VERSION_MINOR} * 100 + ${Kokkos_VERSION_PATCH}") diff --git a/lib/kokkos/Makefile.kokkos b/lib/kokkos/Makefile.kokkos index a8e1e803f4..eb059d9b81 100644 --- a/lib/kokkos/Makefile.kokkos +++ b/lib/kokkos/Makefile.kokkos @@ -12,7 +12,7 @@ endif KOKKOS_VERSION_MAJOR = 4 KOKKOS_VERSION_MINOR = 4 -KOKKOS_VERSION_PATCH = 0 +KOKKOS_VERSION_PATCH = 1 KOKKOS_VERSION = $(shell echo $(KOKKOS_VERSION_MAJOR)*10000+$(KOKKOS_VERSION_MINOR)*100+$(KOKKOS_VERSION_PATCH) | bc) # Options: Cuda,HIP,SYCL,OpenMPTarget,OpenMP,Threads,Serial diff --git a/lib/kokkos/cmake/KokkosCore_config.h.in b/lib/kokkos/cmake/KokkosCore_config.h.in index 7997aa3707..a93007ff83 100644 --- a/lib/kokkos/cmake/KokkosCore_config.h.in +++ b/lib/kokkos/cmake/KokkosCore_config.h.in @@ -37,6 +37,7 @@ #cmakedefine KOKKOS_ENABLE_CUDA_LAMBDA // deprecated #cmakedefine KOKKOS_ENABLE_CUDA_CONSTEXPR #cmakedefine KOKKOS_ENABLE_IMPL_CUDA_MALLOC_ASYNC +#cmakedefine KOKKOS_ENABLE_IMPL_CUDA_UNIFIED_MEMORY #cmakedefine KOKKOS_ENABLE_HIP_RELOCATABLE_DEVICE_CODE #cmakedefine KOKKOS_ENABLE_HIP_MULTIPLE_KERNEL_INSTANTIATIONS #cmakedefine KOKKOS_ENABLE_IMPL_HIP_UNIFIED_MEMORY diff --git a/lib/kokkos/cmake/kokkos_enable_options.cmake b/lib/kokkos/cmake/kokkos_enable_options.cmake index b900c4a232..53764b0c68 100644 --- a/lib/kokkos/cmake/kokkos_enable_options.cmake +++ b/lib/kokkos/cmake/kokkos_enable_options.cmake @@ -48,6 +48,8 @@ KOKKOS_ENABLE_OPTION(CUDA_LAMBDA ${CUDA_LAMBDA_DEFAULT} "Whether to allow lambda # resolved but we keep the option around a bit longer to be safe. KOKKOS_ENABLE_OPTION(IMPL_CUDA_MALLOC_ASYNC ON "Whether to enable CudaMallocAsync (requires CUDA Toolkit 11.2)") KOKKOS_ENABLE_OPTION(IMPL_NVHPC_AS_DEVICE_COMPILER OFF "Whether to allow nvc++ as Cuda device compiler") +KOKKOS_ENABLE_OPTION(IMPL_CUDA_UNIFIED_MEMORY OFF "Whether to leverage unified memory architectures for CUDA") + KOKKOS_ENABLE_OPTION(DEPRECATED_CODE_4 ON "Whether code deprecated in major release 4 is available" ) KOKKOS_ENABLE_OPTION(DEPRECATION_WARNINGS ON "Whether to emit deprecation warnings" ) KOKKOS_ENABLE_OPTION(HIP_RELOCATABLE_DEVICE_CODE OFF "Whether to enable relocatable device code (RDC) for HIP") @@ -135,7 +137,7 @@ FUNCTION(check_device_specific_options) ENDIF() ENDFUNCTION() -CHECK_DEVICE_SPECIFIC_OPTIONS(DEVICE CUDA OPTIONS CUDA_UVM CUDA_RELOCATABLE_DEVICE_CODE CUDA_LAMBDA CUDA_CONSTEXPR CUDA_LDG_INTRINSIC) +CHECK_DEVICE_SPECIFIC_OPTIONS(DEVICE CUDA OPTIONS CUDA_UVM CUDA_RELOCATABLE_DEVICE_CODE CUDA_LAMBDA CUDA_CONSTEXPR CUDA_LDG_INTRINSIC IMPL_CUDA_UNIFIED_MEMORY) CHECK_DEVICE_SPECIFIC_OPTIONS(DEVICE HIP OPTIONS HIP_RELOCATABLE_DEVICE_CODE) CHECK_DEVICE_SPECIFIC_OPTIONS(DEVICE HPX OPTIONS IMPL_HPX_ASYNC_DISPATCH) diff --git a/lib/kokkos/containers/unit_tests/TestWithoutInitializing.hpp b/lib/kokkos/containers/unit_tests/TestWithoutInitializing.hpp index 7201cd402a..e8558628dc 100644 --- a/lib/kokkos/containers/unit_tests/TestWithoutInitializing.hpp +++ b/lib/kokkos/containers/unit_tests/TestWithoutInitializing.hpp @@ -37,6 +37,17 @@ #endif ///@} +/// Some tests are skipped for unified memory space +#if defined(KOKKOS_ENABLE_IMPL_CUDA_UNIFIED_MEMORY) +#define GTEST_SKIP_IF_UNIFIED_MEMORY_SPACE \ + if constexpr (std::is_same_v) \ + GTEST_SKIP() << "skipping since unified memory requires additional " \ + "fences"; +#else +#define GTEST_SKIP_IF_UNIFIED_MEMORY_SPACE +#endif + TEST(TEST_CATEGORY, resize_realloc_no_init_dualview) { using namespace Kokkos::Test::Tools; listen_tool_events(Config::DisableAll(), Config::EnableKernels()); @@ -657,6 +668,7 @@ TEST(TEST_CATEGORY, create_mirror_no_init_dynamicview) { TEST(TEST_CATEGORY, create_mirror_view_and_copy_dynamicview) { GTEST_SKIP_IF_CUDAUVM_MEMORY_SPACE + GTEST_SKIP_IF_UNIFIED_MEMORY_SPACE using namespace Kokkos::Test::Tools; listen_tool_events(Config::DisableAll(), Config::EnableKernels(), diff --git a/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp b/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp index 75318aff77..6ae24022c8 100644 --- a/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp +++ b/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp @@ -31,7 +31,6 @@ #include #include -//#include #include #include @@ -178,6 +177,29 @@ void *impl_allocate_common(const int device_id, cudaError_t error_code = cudaSuccess; #ifndef CUDART_VERSION #error CUDART_VERSION undefined! +#elif defined(KOKKOS_ENABLE_IMPL_CUDA_UNIFIED_MEMORY) + // This is intended for Grace-Hopper (and future unified memory architectures) + // The idea is to use host allocator and then advise to keep it in HBM on the + // device, but that requires CUDA 12.2 + static_assert(CUDART_VERSION >= 12020, + "CUDA runtime version >=12.2 required when " + "Kokkos_ENABLE_IMPL_CUDA_UNIFIED_MEMORY is set. " + "Please update your CUDA runtime version or " + "reconfigure with " + "-D Kokkos_ENABLE_IMPL_CUDA_UNIFIED_MEMORY=OFF"); + if (arg_alloc_size) { // cudaMemAdvise_v2 does not work with nullptr + error_code = cudaMallocManaged(&ptr, arg_alloc_size, cudaMemAttachGlobal); + if (error_code == cudaSuccess) { + // One would think cudaMemLocation{device_id, + // cudaMemLocationTypeDevice} would work but it doesn't. I.e. the order of + // members doesn't seem to be defined. + cudaMemLocation loc; + loc.id = device_id; + loc.type = cudaMemLocationTypeDevice; + KOKKOS_IMPL_CUDA_SAFE_CALL(cudaMemAdvise_v2( + ptr, arg_alloc_size, cudaMemAdviseSetPreferredLocation, loc)); + } + } #elif (defined(KOKKOS_ENABLE_IMPL_CUDA_MALLOC_ASYNC) && CUDART_VERSION >= 11020) if (arg_alloc_size >= memory_threshold_g) { error_code = cudaMallocAsync(&ptr, arg_alloc_size, stream); @@ -190,9 +212,13 @@ void *impl_allocate_common(const int device_id, "Kokkos::Cuda: backend fence after async malloc"); } } - } else + } else { + error_code = cudaMalloc(&ptr, arg_alloc_size); + } +#else + error_code = cudaMalloc(&ptr, arg_alloc_size); #endif - { error_code = cudaMalloc(&ptr, arg_alloc_size); } + if (error_code != cudaSuccess) { // TODO tag as unlikely branch // This is the only way to clear the last error, which // we should do here since we're turning it into an @@ -326,6 +352,9 @@ void CudaSpace::impl_deallocate( } #ifndef CUDART_VERSION #error CUDART_VERSION undefined! +#elif defined(KOKKOS_ENABLE_IMPL_CUDA_UNIFIED_MEMORY) + KOKKOS_IMPL_CUDA_SAFE_CALL(cudaSetDevice(m_device)); + KOKKOS_IMPL_CUDA_SAFE_CALL(cudaFree(arg_alloc_ptr)); #elif (defined(KOKKOS_ENABLE_IMPL_CUDA_MALLOC_ASYNC) && CUDART_VERSION >= 11020) if (arg_alloc_size >= memory_threshold_g) { Impl::cuda_device_synchronize( @@ -436,8 +465,12 @@ void cuda_prefetch_pointer(const Cuda &space, const void *ptr, size_t bytes, #include +#if !defined(KOKKOS_ENABLE_IMPL_CUDA_UNIFIED_MEMORY) KOKKOS_IMPL_HOST_INACCESSIBLE_SHARED_ALLOCATION_RECORD_EXPLICIT_INSTANTIATION( Kokkos::CudaSpace); +#else +KOKKOS_IMPL_SHARED_ALLOCATION_RECORD_EXPLICIT_INSTANTIATION(Kokkos::CudaSpace); +#endif KOKKOS_IMPL_SHARED_ALLOCATION_RECORD_EXPLICIT_INSTANTIATION( Kokkos::CudaUVMSpace); KOKKOS_IMPL_SHARED_ALLOCATION_RECORD_EXPLICIT_INSTANTIATION( diff --git a/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.hpp b/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.hpp index 0e20193e8b..e1d062d72d 100644 --- a/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.hpp +++ b/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.hpp @@ -88,6 +88,19 @@ class CudaSpace { void* allocate(const char* arg_label, const size_t arg_alloc_size, const size_t arg_logical_size = 0) const; +#if defined(KOKKOS_ENABLE_IMPL_CUDA_UNIFIED_MEMORY) + template + void* allocate(const ExecutionSpace&, const size_t arg_alloc_size) const { + return allocate(arg_alloc_size); + } + template + void* allocate(const ExecutionSpace&, const char* arg_label, + const size_t arg_alloc_size, + const size_t arg_logical_size = 0) const { + return allocate(arg_label, arg_alloc_size, arg_logical_size); + } +#endif + /**\brief Deallocate untracked memory in the cuda space */ void deallocate(void* const arg_alloc_ptr, const size_t arg_alloc_size) const; void deallocate(const char* arg_label, void* const arg_alloc_ptr, @@ -337,7 +350,11 @@ static_assert( template <> struct MemorySpaceAccess { enum : bool { assignable = false }; - enum : bool { accessible = false }; +#if !defined(KOKKOS_ENABLE_IMPL_CUDA_UNIFIED_MEMORY) + enum : bool{accessible = false}; +#else + enum : bool { accessible = true }; +#endif enum : bool { deepcopy = true }; }; @@ -558,8 +575,12 @@ struct DeepCopy #include +namespace { +int g_openmp_hardware_max_threads = 1; +} + namespace Kokkos { namespace Impl { std::vector OpenMPInternal::all_instances; std::mutex OpenMPInternal::all_instances_mutex; +int OpenMPInternal::max_hardware_threads() noexcept { + return g_openmp_hardware_max_threads; +} + void OpenMPInternal::clear_thread_data() { const size_t member_bytes = sizeof(int64_t) * @@ -188,9 +196,9 @@ void OpenMPInternal::initialize(int thread_count) { // Before any other call to OMP query the maximum number of threads // and save the value for re-initialization unit testing. - Impl::g_openmp_hardware_max_threads = get_current_max_threads(); + g_openmp_hardware_max_threads = get_current_max_threads(); - int process_num_threads = Impl::g_openmp_hardware_max_threads; + int process_num_threads = g_openmp_hardware_max_threads; if (Kokkos::hwloc::available()) { process_num_threads = Kokkos::hwloc::get_available_numa_count() * @@ -203,11 +211,11 @@ void OpenMPInternal::initialize(int thread_count) { // process_num_threads if thread_count > 0, set // g_openmp_hardware_max_threads to thread_count if (thread_count < 0) { - thread_count = Impl::g_openmp_hardware_max_threads; + thread_count = g_openmp_hardware_max_threads; } else if (thread_count == 0) { - if (Impl::g_openmp_hardware_max_threads != process_num_threads) { - Impl::g_openmp_hardware_max_threads = process_num_threads; - omp_set_num_threads(Impl::g_openmp_hardware_max_threads); + if (g_openmp_hardware_max_threads != process_num_threads) { + g_openmp_hardware_max_threads = process_num_threads; + omp_set_num_threads(g_openmp_hardware_max_threads); } } else { if (Kokkos::show_warnings() && thread_count > process_num_threads) { @@ -218,16 +226,16 @@ void OpenMPInternal::initialize(int thread_count) { << ", requested thread : " << std::setw(3) << thread_count << std::endl; } - Impl::g_openmp_hardware_max_threads = thread_count; - omp_set_num_threads(Impl::g_openmp_hardware_max_threads); + g_openmp_hardware_max_threads = thread_count; + omp_set_num_threads(g_openmp_hardware_max_threads); } // setup thread local -#pragma omp parallel num_threads(Impl::g_openmp_hardware_max_threads) +#pragma omp parallel num_threads(g_openmp_hardware_max_threads) { Impl::SharedAllocationRecord::tracking_enable(); } auto &instance = OpenMPInternal::singleton(); - instance.m_pool_size = Impl::g_openmp_hardware_max_threads; + instance.m_pool_size = g_openmp_hardware_max_threads; // New, unified host thread team data: { @@ -272,10 +280,9 @@ void OpenMPInternal::finalize() { if (this == &singleton()) { auto const &instance = singleton(); // Silence Cuda Warning - const int nthreads = - instance.m_pool_size <= Impl::g_openmp_hardware_max_threads - ? Impl::g_openmp_hardware_max_threads - : instance.m_pool_size; + const int nthreads = instance.m_pool_size <= g_openmp_hardware_max_threads + ? g_openmp_hardware_max_threads + : instance.m_pool_size; (void)nthreads; #pragma omp parallel num_threads(nthreads) @@ -284,7 +291,7 @@ void OpenMPInternal::finalize() { // allow main thread to track Impl::SharedAllocationRecord::tracking_enable(); - Impl::g_openmp_hardware_max_threads = 1; + g_openmp_hardware_max_threads = 1; } m_initialized = false; @@ -307,7 +314,7 @@ void OpenMPInternal::print_configuration(std::ostream &s) const { if (m_initialized) { const int numa_count = 1; - const int core_per_numa = Impl::g_openmp_hardware_max_threads; + const int core_per_numa = g_openmp_hardware_max_threads; const int thread_per_core = 1; s << " thread_pool_topology[ " << numa_count << " x " << core_per_numa diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Instance.hpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Instance.hpp index f4a0d3e201..2aed723b18 100644 --- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Instance.hpp +++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Instance.hpp @@ -47,8 +47,6 @@ namespace Impl { class OpenMPInternal; -inline int g_openmp_hardware_max_threads = 1; - struct OpenMPTraits { static constexpr int MAX_THREAD_COUNT = 512; }; @@ -86,6 +84,8 @@ class OpenMPInternal { void clear_thread_data(); + static int max_hardware_threads() noexcept; + int thread_pool_size() const { return m_pool_size; } void resize_thread_data(size_t pool_reduce_bytes, size_t team_reduce_bytes, diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_UniqueToken.hpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_UniqueToken.hpp index a37e1758a2..5937c093ba 100644 --- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_UniqueToken.hpp +++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_UniqueToken.hpp @@ -105,7 +105,8 @@ class UniqueToken { /// \brief upper bound for acquired values, i.e. 0 <= value < size() KOKKOS_INLINE_FUNCTION int size() const noexcept { - KOKKOS_IF_ON_HOST((return Kokkos::Impl::g_openmp_hardware_max_threads;)) + KOKKOS_IF_ON_HOST( + (return Kokkos::Impl::OpenMPInternal::max_hardware_threads();)) KOKKOS_IF_ON_DEVICE((return 0;)) } diff --git a/lib/kokkos/core/src/View/Kokkos_ViewAlloc.hpp b/lib/kokkos/core/src/View/Kokkos_ViewAlloc.hpp index 95cb6f619c..1ade75692f 100644 --- a/lib/kokkos/core/src/View/Kokkos_ViewAlloc.hpp +++ b/lib/kokkos/core/src/View/Kokkos_ViewAlloc.hpp @@ -313,6 +313,51 @@ struct ViewValueFunctor { void destroy_shared_allocation() {} }; + +template +struct ViewValueFunctorSequentialHostInit { + using ExecSpace = typename DeviceType::execution_space; + using MemSpace = typename DeviceType::memory_space; + static_assert(SpaceAccessibility::accessible); + + ValueType* ptr; + size_t n; + + ViewValueFunctorSequentialHostInit() = default; + + ViewValueFunctorSequentialHostInit(ExecSpace const& /*arg_space*/, + ValueType* const arg_ptr, + size_t const arg_n, + std::string /*arg_name*/) + : ptr(arg_ptr), n(arg_n) {} + + ViewValueFunctorSequentialHostInit(ValueType* const arg_ptr, + size_t const arg_n, + std::string /*arg_name*/) + : ptr(arg_ptr), n(arg_n) {} + + void construct_shared_allocation() { + if constexpr (std::is_trivial_v) { + // value-initialization is equivalent to filling with zeros + std::memset(static_cast(ptr), 0, n * sizeof(ValueType)); + } else { + for (size_t i = 0; i < n; ++i) { + new (ptr + i) ValueType(); + } + } + } + + void destroy_shared_allocation() { + if constexpr (std::is_trivially_destructible_v) { + // do nothing, don't bother calling the destructor + } else { + for (size_t i = 0; i < n; ++i) { + (ptr + i)->~ValueType(); + } + } + } +}; + } // namespace Kokkos::Impl #endif // KOKKOS_VIEW_ALLOC_HPP diff --git a/lib/kokkos/core/src/impl/Kokkos_ViewCtor.hpp b/lib/kokkos/core/src/impl/Kokkos_ViewCtor.hpp index e1b8ba86a5..379180ae64 100644 --- a/lib/kokkos/core/src/impl/Kokkos_ViewCtor.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_ViewCtor.hpp @@ -23,12 +23,16 @@ namespace Kokkos { namespace Impl { +struct SequentialHostInit_t {}; struct WithoutInitializing_t {}; struct AllowPadding_t {}; template struct is_view_ctor_property : public std::false_type {}; +template <> +struct is_view_ctor_property : public std::true_type {}; + template <> struct is_view_ctor_property : public std::true_type {}; @@ -84,10 +88,10 @@ struct ViewCtorProp> { /* Property flags have constexpr value */ template -struct ViewCtorProp< - std::enable_if_t::value || - std::is_same::value>, - P> { +struct ViewCtorProp || + std::is_same_v || + std::is_same_v>, + P> { ViewCtorProp() = default; ViewCtorProp(const ViewCtorProp &) = default; ViewCtorProp &operator=(const ViewCtorProp &) = default; @@ -199,6 +203,11 @@ struct ViewCtorProp : public ViewCtorProp... { Kokkos::Impl::has_type::value; static constexpr bool initialize = !Kokkos::Impl::has_type::value; + static constexpr bool sequential_host_init = + Kokkos::Impl::has_type::value; + static_assert(initialize || !sequential_host_init, + "Incompatible WithoutInitializing and SequentialHostInit view " + "alloc properties"); using memory_space = typename var_memory_space::type; using execution_space = typename var_execution_space::type; @@ -251,7 +260,9 @@ auto with_properties_if_unset(const ViewCtorProp &view_ctor_prop, (is_view_label::value && !ViewCtorProp::has_label) || (std::is_same_v && - ViewCtorProp::initialize)) { + ViewCtorProp::initialize) || + (std::is_same_v && + !ViewCtorProp::sequential_host_init)) { using NewViewCtorProp = ViewCtorProp; NewViewCtorProp new_view_ctor_prop(view_ctor_prop); static_cast &>(new_view_ctor_prop).value = @@ -299,7 +310,9 @@ struct WithPropertiesIfUnset, Property, Properties...> { (is_view_label::value && !ViewCtorProp::has_label) || (std::is_same_v && - ViewCtorProp::initialize)) { + ViewCtorProp::initialize) || + (std::is_same_v && + !ViewCtorProp::sequential_host_init)) { using NewViewCtorProp = ViewCtorProp; NewViewCtorProp new_view_ctor_prop(view_ctor_prop); static_cast &>(new_view_ctor_prop).value = diff --git a/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp b/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp index 8919dccdb7..10aaa63b7c 100644 --- a/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp @@ -2825,10 +2825,12 @@ class ViewMapping< using memory_space = typename Traits::memory_space; static_assert( SpaceAccessibility::accessible); - using value_type = typename Traits::value_type; - using functor_type = - ViewValueFunctor, - value_type>; + using device_type = Kokkos::Device; + using value_type = typename Traits::value_type; + using functor_type = std::conditional_t< + alloc_prop::sequential_host_init, + ViewValueFunctorSequentialHostInit, + ViewValueFunctor>; using record_type = Kokkos::Impl::SharedAllocationRecord; diff --git a/lib/kokkos/core/unit_test/TestViewOfViews.hpp b/lib/kokkos/core/unit_test/TestViewOfViews.hpp index a87c829bb7..1d53bca336 100644 --- a/lib/kokkos/core/unit_test/TestViewOfViews.hpp +++ b/lib/kokkos/core/unit_test/TestViewOfViews.hpp @@ -20,7 +20,7 @@ namespace { -// User-defined type with a View data member +// User-defined types with a View data member template class S { V v_; @@ -28,48 +28,102 @@ class S { public: template S(std::string label, Extents... extents) : v_(std::move(label), extents...) {} - S() = default; + KOKKOS_DEFAULTED_FUNCTION S() = default; }; template -void test_view_of_views() { +class N { // not default constructible + V v_; + + public: + template + N(std::string label, Extents... extents) : v_(std::move(label), extents...) {} +}; + +template +class H { // constructible and destructible only from on the host side + V v_; + + public: + template + H(std::string label, Extents... extents) : v_(std::move(label), extents...) {} + H() {} + ~H() {} +}; + +template +void test_view_of_views_default() { + // assigning a default-constructed view to destruct the inner objects using VoV = Kokkos::View; - { // assigning a default-constructed view to destruct the inner objects - VoV vov("vov", 2, 3); - V a("a"); - V b("b"); - vov(0, 0) = a; - vov(1, 0) = a; - vov(0, 1) = b; + VoV vov("vov", 2, 3); + V a("a"); + V b("b"); + vov(0, 0) = a; + vov(1, 0) = a; + vov(0, 1) = b; #ifndef KOKKOS_ENABLE_IMPL_VIEW_OF_VIEWS_DESTRUCTOR_PRECONDITION_VIOLATION_WORKAROUND - vov(0, 0) = V(); - vov(1, 0) = V(); - vov(0, 1) = V(); + vov(0, 0) = V(); + vov(1, 0) = V(); + vov(0, 1) = V(); #endif - } - { // using placement new to construct the inner objects and explicitly - // calling the destructor - VoV vov(Kokkos::view_alloc("vov", Kokkos::WithoutInitializing), 2, 3); - V a("a"); - V b("b"); - new (&vov(0, 0)) V(a); - new (&vov(1, 0)) V(a); - new (&vov(0, 1)) V(b); -#ifndef KOKKOS_ENABLE_IMPL_VIEW_OF_VIEWS_DESTRUCTOR_PRECONDITION_VIOLATION_WORKAROUND - vov(0, 0).~V(); - vov(1, 0).~V(); - vov(0, 1).~V(); -#else - // leaks memory -#endif - } } -TEST(TEST_CATEGORY, view_of_views) { - test_view_of_views>(); - test_view_of_views>(); +template +void test_view_of_views_without_initializing() { + // using placement new to construct the inner objects and explicitly + // calling the destructor + using VoV = Kokkos::View; + VoV vov(Kokkos::view_alloc("vov", Kokkos::WithoutInitializing), 2, 3); + V a("a"); + V b("b"); + new (&vov(0, 0)) V(a); + new (&vov(1, 0)) V(a); + new (&vov(0, 1)) V(b); +#ifndef KOKKOS_ENABLE_IMPL_VIEW_OF_VIEWS_DESTRUCTOR_PRECONDITION_VIOLATION_WORKAROUND + vov(0, 0).~V(); + vov(1, 0).~V(); + vov(0, 1).~V(); +#else + // leaks memory +#endif +} + +template +void test_view_of_views_sequential_host_init() { + // inner views value-initialized sequentially on the host, and also + // sequentially destructed on the host, without the need to cleanup + using VoV = Kokkos::View; + VoV vov(Kokkos::view_alloc("vov", Kokkos::SequentialHostInit), 2, 3); + V a("a"); + V b("b"); + vov(0, 0) = a; + vov(1, 0) = a; + vov(0, 1) = b; +} + +TEST(TEST_CATEGORY, view_of_views_default) { + test_view_of_views_default>(); + test_view_of_views_default>(); // User-defined type with View data member - test_view_of_views>>(); + test_view_of_views_default>>(); +} + +TEST(TEST_CATEGORY, view_of_views_without_initializing) { + test_view_of_views_without_initializing>(); + test_view_of_views_without_initializing< + S>>(); + test_view_of_views_without_initializing< + N>>(); + test_view_of_views_without_initializing< + H>>(); +} + +TEST(TEST_CATEGORY, test_view_of_views_sequential_host_init) { + test_view_of_views_sequential_host_init>(); + test_view_of_views_sequential_host_init< + S>>(); + test_view_of_views_sequential_host_init< + H>>(); } } // namespace diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_Spaces.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_Spaces.cpp index 11fe6b8555..f40af99e7c 100644 --- a/lib/kokkos/core/unit_test/cuda/TestCuda_Spaces.cpp +++ b/lib/kokkos/core/unit_test/cuda/TestCuda_Spaces.cpp @@ -39,9 +39,14 @@ TEST(cuda, space_access) { !Kokkos::Impl::MemorySpaceAccess::assignable); +#ifndef KOKKOS_ENABLE_IMPL_CUDA_UNIFIED_MEMORY static_assert( !Kokkos::Impl::MemorySpaceAccess::accessible); +#else + static_assert(Kokkos::Impl::MemorySpaceAccess::accessible); +#endif static_assert( !Kokkos::Impl::MemorySpaceAccess::accessible); +#ifndef KOKKOS_ENABLE_IMPL_CUDA_UNIFIED_MEMORY static_assert(!Kokkos::SpaceAccessibility::accessible); +#else + static_assert(Kokkos::SpaceAccessibility::accessible); +#endif static_assert(Kokkos::SpaceAccessibility::accessible); @@ -157,8 +167,14 @@ TEST(cuda, space_access) { Kokkos::SpaceAccessibility::accessible); +#ifndef KOKKOS_ENABLE_IMPL_CUDA_UNIFIED_MEMORY static_assert(std::is_same::Space, Kokkos::HostSpace>::value); +#else + static_assert(std::is_same::Space, + Kokkos::Device>::value); +#endif static_assert( std::is_same::Space, diff --git a/lib/kokkos/master_history.txt b/lib/kokkos/master_history.txt index a0e83bef23..f2a4163610 100644 --- a/lib/kokkos/master_history.txt +++ b/lib/kokkos/master_history.txt @@ -38,3 +38,4 @@ tag: 4.2.01 date: 01:30:2024 master: 71a9bcae release: 221e5f7a tag: 4.3.00 date: 04:03:2024 master: e0dc0128 release: f08217a4 tag: 4.3.01 date: 05:07:2024 master: 486cc745 release: 262d2d6e tag: 4.4.00 date: 08:08:2024 master: 6ecdf605 release: 6068673c +tag: 4.4.01 date: 09:12:2024 master: 08ceff92 release: 2d60c039 diff --git a/lib/kokkos/simd/src/Kokkos_SIMD_AVX2.hpp b/lib/kokkos/simd/src/Kokkos_SIMD_AVX2.hpp index 27c8af79ab..0525dc8887 100644 --- a/lib/kokkos/simd/src/Kokkos_SIMD_AVX2.hpp +++ b/lib/kokkos/simd/src/Kokkos_SIMD_AVX2.hpp @@ -361,9 +361,7 @@ class simd_mask> { }; using value_type = bool; using abi_type = simd_abi::avx2_fixed_size<4>; - KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd_mask() = default; - KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd_mask(simd_mask const&) = default; - KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd_mask(simd_mask&&) = default; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd_mask() = default; KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION explicit simd_mask(value_type value) : m_value(_mm_set1_epi32(-std::int32_t(value))) {} KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION static constexpr std::size_t size() { @@ -460,9 +458,7 @@ class simd_mask> { }; using value_type = bool; using abi_type = simd_abi::avx2_fixed_size<8>; - KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd_mask() = default; - KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd_mask(simd_mask const&) = default; - KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd_mask(simd_mask&&) = default; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd_mask() = default; KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION explicit simd_mask(value_type value) : m_value(_mm256_set1_epi32(-std::int32_t(value))) {} KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION static constexpr std::size_t size() { @@ -561,9 +557,7 @@ class simd_mask> { }; using value_type = bool; using abi_type = simd_abi::avx2_fixed_size<4>; - KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd_mask() = default; - KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd_mask(simd_mask const&) = default; - KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd_mask(simd_mask&&) = default; + KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION simd_mask() = default; KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION explicit simd_mask(value_type value) : m_value(_mm256_set1_epi64x(-std::int64_t(value))) {} KOKKOS_IMPL_HOST_FORCEINLINE_FUNCTION static constexpr std::size_t size() { diff --git a/lib/kokkos/simd/unit_tests/TestSIMD.cpp b/lib/kokkos/simd/unit_tests/TestSIMD.cpp index 7a1f9be2a0..df18b43c4e 100644 --- a/lib/kokkos/simd/unit_tests/TestSIMD.cpp +++ b/lib/kokkos/simd/unit_tests/TestSIMD.cpp @@ -22,3 +22,4 @@ #include #include #include +#include diff --git a/lib/kokkos/simd/unit_tests/include/TestSIMD_Construction.hpp b/lib/kokkos/simd/unit_tests/include/TestSIMD_Construction.hpp new file mode 100644 index 0000000000..0ceb1496c4 --- /dev/null +++ b/lib/kokkos/simd/unit_tests/include/TestSIMD_Construction.hpp @@ -0,0 +1,150 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 4.0 +// Copyright (2022) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Part of Kokkos, under the Apache License v2.0 with LLVM Exceptions. +// See https://kokkos.org/LICENSE for license information. +// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception +// +//@HEADER + +#ifndef KOKKOS_TEST_SIMD_CONSTRUCTION_HPP +#define KOKKOS_TEST_SIMD_CONSTRUCTION_HPP + +#include +#include + +template +inline void host_test_simd_traits() { + using simd_type = Kokkos::Experimental::simd; + + static_assert(std::is_nothrow_default_constructible_v); + static_assert(std::is_nothrow_copy_assignable_v); + static_assert(std::is_nothrow_copy_constructible_v); + static_assert(std::is_nothrow_move_assignable_v); + static_assert(std::is_nothrow_move_constructible_v); + + simd_type default_simd, result; + simd_type test_simd(KOKKOS_LAMBDA(std::size_t i) { return (i % 2 == 0); }); + simd_type copy_simd(test_simd); + simd_type move_simd(std::move(copy_simd)); + default_simd = std::move(move_simd); + result = default_simd; + EXPECT_TRUE(all_of(test_simd == result)); +} + +template +inline void host_test_mask_traits() { + using mask_type = Kokkos::Experimental::simd_mask; + + static_assert(std::is_nothrow_default_constructible_v); + static_assert(std::is_nothrow_copy_assignable_v); + static_assert(std::is_nothrow_copy_constructible_v); + static_assert(std::is_nothrow_move_assignable_v); + static_assert(std::is_nothrow_move_constructible_v); + + mask_type default_mask, result; + mask_type test_mask(KOKKOS_LAMBDA(std::size_t i) { return (i % 2 == 0); }); + mask_type copy_mask(test_mask); + mask_type move_mask(std::move(copy_mask)); + default_mask = std::move(move_mask); + result = default_mask; + EXPECT_EQ(test_mask, result); +} + +template +inline void host_check_construction() { + if constexpr (is_type_v>) { + host_test_simd_traits(); + host_test_mask_traits(); + } +} + +template +inline void host_check_construction_all_types( + Kokkos::Experimental::Impl::data_types) { + (host_check_construction(), ...); +} + +template +inline void host_check_construction_all_abis( + Kokkos::Experimental::Impl::abi_set) { + using DataTypes = Kokkos::Experimental::Impl::data_type_set; + (host_check_construction_all_types(DataTypes()), ...); +} + +template +KOKKOS_INLINE_FUNCTION void device_test_simd_traits() { + using simd_type = Kokkos::Experimental::simd; + + simd_type default_simd, result; + simd_type test_simd(KOKKOS_LAMBDA(std::size_t i) { return (i % 2 == 0); }); + simd_type copy_simd(test_simd); + simd_type move_simd(std::move(copy_simd)); + default_simd = std::move(move_simd); + result = default_simd; + + kokkos_checker checker; + checker.truth(all_of(test_simd == result)); +} + +template +KOKKOS_INLINE_FUNCTION void device_test_mask_traits() { + using mask_type = Kokkos::Experimental::simd_mask; + + mask_type default_mask, result; + mask_type test_mask(KOKKOS_LAMBDA(std::size_t i) { return (i % 2 == 0); }); + mask_type copy_mask(test_mask); + mask_type move_mask(std::move(copy_mask)); + default_mask = std::move(move_mask); + result = default_mask; + + kokkos_checker checker; + checker.truth(test_mask == result); +} + +template +KOKKOS_INLINE_FUNCTION void device_check_construction() { + if constexpr (is_type_v>) { + device_test_simd_traits(); + device_test_mask_traits(); + } +} + +template +KOKKOS_INLINE_FUNCTION void device_check_construction_all_types( + Kokkos::Experimental::Impl::data_types) { + (device_check_construction(), ...); +} + +template +KOKKOS_INLINE_FUNCTION void device_check_construction_all_abis( + Kokkos::Experimental::Impl::abi_set) { + using DataTypes = Kokkos::Experimental::Impl::data_type_set; + (device_check_construction_all_types(DataTypes()), ...); +} + +class simd_device_construction_functor { + public: + KOKKOS_INLINE_FUNCTION void operator()(int) const { + device_check_construction_all_abis( + Kokkos::Experimental::Impl::device_abi_set()); + } +}; + +TEST(simd, host_construction) { + host_check_construction_all_abis(Kokkos::Experimental::Impl::host_abi_set()); +} + +TEST(simd, device_construction) { + Kokkos::parallel_for(Kokkos::RangePolicy>(0, 1), + simd_device_construction_functor()); +} + +#endif From 5075c7cfa135eeb401e2b35ab35385b160e476ff Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 13 Sep 2024 12:16:58 -0600 Subject: [PATCH 188/314] Update CMake --- cmake/Modules/Packages/KOKKOS.cmake | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/cmake/Modules/Packages/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake index 08b109eff4..691be4cd67 100644 --- a/cmake/Modules/Packages/KOKKOS.cmake +++ b/cmake/Modules/Packages/KOKKOS.cmake @@ -69,8 +69,8 @@ if(DOWNLOAD_KOKKOS) list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_CXX_EXTENSIONS=${CMAKE_CXX_EXTENSIONS}") list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE}") include(ExternalProject) - set(KOKKOS_URL "https://github.com/kokkos/kokkos/archive/4.4.00.tar.gz" CACHE STRING "URL for KOKKOS tarball") - set(KOKKOS_MD5 "95af2e2d4b10a67a63cce09715fba127" CACHE STRING "MD5 checksum of KOKKOS tarball") + set(KOKKOS_URL "https://github.com/kokkos/kokkos/archive/4.4.01.tar.gz" CACHE STRING "URL for KOKKOS tarball") + set(KOKKOS_MD5 "de6ee80d00b6212b02bfb7f1e71a8392" CACHE STRING "MD5 checksum of KOKKOS tarball") mark_as_advanced(KOKKOS_URL) mark_as_advanced(KOKKOS_MD5) GetFallbackURL(KOKKOS_URL KOKKOS_FALLBACK) @@ -95,7 +95,7 @@ if(DOWNLOAD_KOKKOS) add_dependencies(LAMMPS::KOKKOSCORE kokkos_build) add_dependencies(LAMMPS::KOKKOSCONTAINERS kokkos_build) elseif(EXTERNAL_KOKKOS) - find_package(Kokkos 4.4.00 REQUIRED CONFIG) + find_package(Kokkos 4.4.01 REQUIRED CONFIG) target_link_libraries(lammps PRIVATE Kokkos::kokkos) else() set(LAMMPS_LIB_KOKKOS_SRC_DIR ${LAMMPS_LIB_SOURCE_DIR}/kokkos) From fe8611bfc85010e57b9466d8c39273be8f3f1831 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 13 Sep 2024 22:55:05 -0400 Subject: [PATCH 189/314] sync author info with LAMMPS home page --- doc/src/Intro_authors.rst | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/src/Intro_authors.rst b/doc/src/Intro_authors.rst index 78c8506421..84470ba3a0 100644 --- a/doc/src/Intro_authors.rst +++ b/doc/src/Intro_authors.rst @@ -56,7 +56,7 @@ lammps.org". General questions about LAMMPS should be posted in the - SNL - jmgoff at sandia.gov - machine learned potentials, QEq solvers, Python - * - Megan McCarthy + * - Meg McCarthy - SNL - megmcca at sandia.gov - alloys, micro-structure, machine learned potentials @@ -67,7 +67,7 @@ lammps.org". General questions about LAMMPS should be posted in the * - `Trung Nguyen `_ - U Chicago - ndactrung at gmail.com - - soft matter, GPU package + - soft matter, GPU package, DIELECTRIC package, regression testing .. _rb: https://rbberger.github.io/ .. _gc: https://enthalpiste.fr/ From bdca275f1032aa56ce8d2b63dc76dc943f59b0fc Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 14 Sep 2024 02:25:03 -0400 Subject: [PATCH 190/314] correct indexing when filling lmp_firstneigh array --- src/ML-IAP/mliap_data.cpp | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/ML-IAP/mliap_data.cpp b/src/ML-IAP/mliap_data.cpp index 5d847ee25e..1ca57e2745 100644 --- a/src/ML-IAP/mliap_data.cpp +++ b/src/ML-IAP/mliap_data.cpp @@ -185,7 +185,6 @@ void MLIAPData::generate_neighdata(NeighList *list_in, int eflag_in, int vflag_i int jtype = type[j]; const int jelem = map[jtype]; - lmp_firstneigh[ii][jj] = firstneigh[i][jj]; if (rsq < descriptor->cutsq[ielem][jelem]) { pair_i[ij] = i; jatoms[ij] = j; @@ -193,6 +192,7 @@ void MLIAPData::generate_neighdata(NeighList *list_in, int eflag_in, int vflag_i rij[ij][0] = delx; rij[ij][1] = dely; rij[ij][2] = delz; + lmp_firstneigh[ii][ninside] = firstneigh[i][jj]; ij++; ninside++; } @@ -228,6 +228,7 @@ void MLIAPData::grow_neigharrays() memory->grow(ielems, natomneigh, "MLIAPData:ielems"); memory->grow(itypes, natomneigh, "MLIAPData:itypes"); memory->grow(numneighs, natomneigh, "MLIAPData:numneighs"); + memory->grow(lmp_firstneigh, natomneigh, nneigh_max, "MLIAPData:lmp_firstneigh"); natomneigh_max = natomneigh; } From 1587473ab58559d895d2811d6dd8fe845e8d0015 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 14 Sep 2024 05:02:18 -0400 Subject: [PATCH 191/314] fix comparison for missing arguments when using wildcards --- src/EXTRA-FIX/fix_ave_correlate_long.cpp | 4 ++-- src/fix_ave_chunk.cpp | 22 +++++++++++----------- src/fix_ave_grid.cpp | 14 +++++++------- 3 files changed, 20 insertions(+), 20 deletions(-) diff --git a/src/EXTRA-FIX/fix_ave_correlate_long.cpp b/src/EXTRA-FIX/fix_ave_correlate_long.cpp index 738ae3ae4c..abb1ad87de 100644 --- a/src/EXTRA-FIX/fix_ave_correlate_long.cpp +++ b/src/EXTRA-FIX/fix_ave_correlate_long.cpp @@ -166,12 +166,12 @@ FixAveCorrelateLong::FixAveCorrelateLong(LAMMPS *lmp, int narg, char **arg) : overwrite = 1; iarg += 1; } else if (strcmp(arg[iarg], "title1") == 0) { - if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix ave/correlate/long title1", error); + if (iarg + 2 > nargnew) utils::missing_cmd_args(FLERR, "fix ave/correlate/long title1", error); delete[] title1; title1 = utils::strdup(arg[iarg + 1]); iarg += 2; } else if (strcmp(arg[iarg], "title2") == 0) { - if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix ave/correlate/long title2", error); + if (iarg + 2 > nargnew) utils::missing_cmd_args(FLERR, "fix ave/correlate/long title2", error); delete[] title2; title2 = utils::strdup(arg[iarg + 1]); iarg += 2; diff --git a/src/fix_ave_chunk.cpp b/src/fix_ave_chunk.cpp index d9723cec9f..6a3c2e2032 100644 --- a/src/fix_ave_chunk.cpp +++ b/src/fix_ave_chunk.cpp @@ -153,7 +153,7 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) : while (iarg < nargnew) { if (strcmp(arg[iarg],"norm") == 0) { - if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix ave/chunk norm", error); + if (iarg+2 > nargnew) utils::missing_cmd_args(FLERR, "fix ave/chunk norm", error); if (strcmp(arg[iarg+1],"all") == 0) { normflag = ALL; scaleflag = ATOM; @@ -166,13 +166,13 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) : } else error->all(FLERR,"Unknown fix ave/chunk norm mode: {}", arg[iarg+1]); iarg += 2; } else if (strcmp(arg[iarg],"ave") == 0) { - if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix ave/chunk ave", error); + if (iarg+2 > nargnew) utils::missing_cmd_args(FLERR, "fix ave/chunk ave", error); if (strcmp(arg[iarg+1],"one") == 0) ave = ONE; else if (strcmp(arg[iarg+1],"running") == 0) ave = RUNNING; else if (strcmp(arg[iarg+1],"window") == 0) ave = WINDOW; else error->all(FLERR,"Unknown fix ave/chunk ave mode: {}", arg[iarg+1]); if (ave == WINDOW) { - if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "fix ave/chunk ave window", error); + if (iarg+3 > nargnew) utils::missing_cmd_args(FLERR, "fix ave/chunk ave window", error); nwindow = utils::inumeric(FLERR,arg[iarg+2],false,lmp); if (nwindow <= 0) error->all(FLERR,"Illegal fix ave/chunk number of windows: {}", nwindow); } @@ -180,21 +180,21 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) : if (ave == WINDOW) iarg++; } else if (strcmp(arg[iarg],"bias") == 0) { - if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix ave/chunk bias", error); + if (iarg+2 > nargnew) utils::missing_cmd_args(FLERR, "fix ave/chunk bias", error); biasflag = 1; id_bias = utils::strdup(arg[iarg+1]); iarg += 2; } else if (strcmp(arg[iarg],"adof") == 0) { - if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix ave/chunk adof", error); + if (iarg+2 > nargnew) utils::missing_cmd_args(FLERR, "fix ave/chunk adof", error); adof = utils::numeric(FLERR,arg[iarg+1],false,lmp); iarg += 2; } else if (strcmp(arg[iarg],"cdof") == 0) { - if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix ave/chunk cdof", error); + if (iarg+2 > nargnew) utils::missing_cmd_args(FLERR, "fix ave/chunk cdof", error); cdof = utils::numeric(FLERR,arg[iarg+1],false,lmp); iarg += 2; } else if ((strcmp(arg[iarg],"file") == 0) || (strcmp(arg[iarg],"append") == 0)) { - if (iarg+2 > narg) + if (iarg+2 > nargnew) utils::missing_cmd_args(FLERR, std::string("fix ave/chunk ")+arg[iarg], error); if (comm->me == 0) { if (strcmp(arg[iarg],"file") == 0) fp = fopen(arg[iarg+1],"w"); @@ -208,23 +208,23 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) : overwrite = 1; iarg += 1; } else if (strcmp(arg[iarg],"format") == 0) { - if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix ave/chunk format", error); + if (iarg+2 > nargnew) utils::missing_cmd_args(FLERR, "fix ave/chunk format", error); delete[] format_user; format_user = utils::strdup(arg[iarg+1]); format = format_user; iarg += 2; } else if (strcmp(arg[iarg],"title1") == 0) { - if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix ave/chunk title1", error); + if (iarg+2 > nargnew) utils::missing_cmd_args(FLERR, "fix ave/chunk title1", error); delete[] title1; title1 = utils::strdup(arg[iarg+1]); iarg += 2; } else if (strcmp(arg[iarg],"title2") == 0) { - if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix ave/chunk title2", error); + if (iarg+2 > nargnew) utils::missing_cmd_args(FLERR, "fix ave/chunk title2", error); delete[] title2; title2 = utils::strdup(arg[iarg+1]); iarg += 2; } else if (strcmp(arg[iarg],"title3") == 0) { - if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix ave/chunk title3", error); + if (iarg+2 > nargnew) utils::missing_cmd_args(FLERR, "fix ave/chunk title3", error); delete[] title3; title3 = utils::strdup(arg[iarg+1]); iarg += 2; diff --git a/src/fix_ave_grid.cpp b/src/fix_ave_grid.cpp index ca89c918ba..1b69c5644c 100644 --- a/src/fix_ave_grid.cpp +++ b/src/fix_ave_grid.cpp @@ -199,14 +199,14 @@ FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) : while (iarg < nargnew) { if (strcmp(arg[iarg],"discard") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/grid command"); + if (iarg+2 > nargnew) error->all(FLERR,"Illegal fix ave/grid command"); if (strcmp(arg[iarg+1],"yes") == 0) discardflag = DISCARD; else if (strcmp(arg[iarg+1],"no") == 0) discardflag = KEEP; else error->all(FLERR,"Illegal fix ave/grid command"); iarg += 2; } else if (strcmp(arg[iarg],"norm") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/grid command"); + if (iarg+2 > nargnew) error->all(FLERR,"Illegal fix ave/grid command"); if (strcmp(arg[iarg+1],"all") == 0) normflag = ALL; else if (strcmp(arg[iarg+1],"sample") == 0) normflag = SAMPLE; else if (strcmp(arg[iarg+1],"none") == 0) normflag = NONORM; @@ -214,13 +214,13 @@ FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) : iarg += 2; } else if (strcmp(arg[iarg],"ave") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/grid command"); + if (iarg+2 > nargnew) error->all(FLERR,"Illegal fix ave/grid command"); if (strcmp(arg[iarg+1],"one") == 0) aveflag = ONE; else if (strcmp(arg[iarg+1],"running") == 0) aveflag = RUNNING; else if (strcmp(arg[iarg+1],"window") == 0) aveflag = WINDOW; else error->all(FLERR,"Illegal fix ave/grid command"); if (aveflag == WINDOW) { - if (iarg+3 > narg) error->all(FLERR,"Illegal fix ave/grid command"); + if (iarg+3 > nargnew) error->all(FLERR,"Illegal fix ave/grid command"); nwindow = utils::inumeric(FLERR,arg[iarg+2],false,lmp); if (nwindow <= 0) error->all(FLERR,"Illegal fix ave/grid command"); iarg++; @@ -228,19 +228,19 @@ FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) : iarg += 2; } else if (strcmp(arg[iarg],"bias") == 0) { - if (iarg+2 > narg) + if (iarg+2 > nargnew) error->all(FLERR,"Illegal fix ave/grid command"); biasflag = 1; id_bias = utils::strdup(arg[iarg+1]); iarg += 2; } else if (strcmp(arg[iarg],"adof") == 0) { - if (iarg+2 > narg) + if (iarg+2 > nargnew) error->all(FLERR,"Illegal fix ave/grid command"); adof = utils::numeric(FLERR,arg[iarg+1],false,lmp); iarg += 2; } else if (strcmp(arg[iarg],"cdof") == 0) { - if (iarg+2 > narg) + if (iarg+2 > nargnew) error->all(FLERR,"Illegal fix ave/grid command"); cdof = utils::numeric(FLERR,arg[iarg+1],false,lmp); iarg += 2; From 79fbd46bd9900d1e13fb6ab02a1f18dda7d91a01 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 14 Sep 2024 06:04:35 -0400 Subject: [PATCH 192/314] try out concurrency group feature on quick regression as suggested by @junghans --- .github/workflows/quick-regression.yml | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/.github/workflows/quick-regression.yml b/.github/workflows/quick-regression.yml index 985177b2c1..6174d57ec2 100644 --- a/.github/workflows/quick-regression.yml +++ b/.github/workflows/quick-regression.yml @@ -8,6 +8,10 @@ on: workflow_dispatch: +concurrency: + group: ${{ github.event_name }}-${{ github.workflow }}-${{ github.ref }} + cancel-in-progress: ${{github.event_name == 'pull_request'}} + jobs: build: name: Build LAMMPS From 8c4e67c10baab6f15af120befd6a5a412c6f444f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 14 Sep 2024 06:07:07 -0400 Subject: [PATCH 193/314] add concurrency group feature to unit test workflows, too. --- .github/workflows/compile-msvc.yml | 4 ++++ .github/workflows/unittest-linux.yml | 4 ++++ .github/workflows/unittest-macos.yml | 4 ++++ 3 files changed, 12 insertions(+) diff --git a/.github/workflows/compile-msvc.yml b/.github/workflows/compile-msvc.yml index 03af27788b..7560bc0549 100644 --- a/.github/workflows/compile-msvc.yml +++ b/.github/workflows/compile-msvc.yml @@ -11,6 +11,10 @@ on: workflow_dispatch: +concurrency: + group: ${{ github.event_name }}-${{ github.workflow }}-${{ github.ref }} + cancel-in-progress: ${{github.event_name == 'pull_request'}} + jobs: build: name: Windows Compilation Test diff --git a/.github/workflows/unittest-linux.yml b/.github/workflows/unittest-linux.yml index 366db25a99..dcf495ccc0 100644 --- a/.github/workflows/unittest-linux.yml +++ b/.github/workflows/unittest-linux.yml @@ -11,6 +11,10 @@ on: workflow_dispatch: +concurrency: + group: ${{ github.event_name }}-${{ github.workflow }}-${{ github.ref }} + cancel-in-progress: ${{github.event_name == 'pull_request'}} + jobs: build: name: Linux Unit Test diff --git a/.github/workflows/unittest-macos.yml b/.github/workflows/unittest-macos.yml index b0bc4b2727..0d478a9d6b 100644 --- a/.github/workflows/unittest-macos.yml +++ b/.github/workflows/unittest-macos.yml @@ -11,6 +11,10 @@ on: workflow_dispatch: +concurrency: + group: ${{ github.event_name }}-${{ github.workflow }}-${{ github.ref }} + cancel-in-progress: ${{github.event_name == 'pull_request'}} + jobs: build: name: MacOS Unit Test From 44d86c378b8778ccef40ff30bb063ef29042034e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 16 Sep 2024 00:34:28 -0400 Subject: [PATCH 194/314] relax epsilon or mark unstable based on test results on non-x86 architectures --- unittest/force-styles/tests/atomic-pair-meam_ms.yaml | 2 +- unittest/force-styles/tests/atomic-pair-pedone.yaml | 2 +- .../tests/dihedral-cosine_squared_restricted.yaml | 4 ++-- 3 files changed, 4 insertions(+), 4 deletions(-) diff --git a/unittest/force-styles/tests/atomic-pair-meam_ms.yaml b/unittest/force-styles/tests/atomic-pair-meam_ms.yaml index fff938d940..d8dcd7b1eb 100644 --- a/unittest/force-styles/tests/atomic-pair-meam_ms.yaml +++ b/unittest/force-styles/tests/atomic-pair-meam_ms.yaml @@ -2,7 +2,7 @@ lammps_version: 7 Feb 2024 tags: slow date_generated: Wed Feb 28 17:07:42 2024 -epsilon: 2.5e-12 +epsilon: 2.5e-11 skip_tests: prerequisites: ! | pair meam/ms diff --git a/unittest/force-styles/tests/atomic-pair-pedone.yaml b/unittest/force-styles/tests/atomic-pair-pedone.yaml index ea97d9ee8c..82c6405e65 100644 --- a/unittest/force-styles/tests/atomic-pair-pedone.yaml +++ b/unittest/force-styles/tests/atomic-pair-pedone.yaml @@ -1,6 +1,6 @@ --- lammps_version: 7 Feb 2024 -tags: +tags: unstable date_generated: Tue Apr 9 07:44:34 2024 epsilon: 7.5e-13 skip_tests: diff --git a/unittest/force-styles/tests/dihedral-cosine_squared_restricted.yaml b/unittest/force-styles/tests/dihedral-cosine_squared_restricted.yaml index f67a093017..3f4d217b9a 100644 --- a/unittest/force-styles/tests/dihedral-cosine_squared_restricted.yaml +++ b/unittest/force-styles/tests/dihedral-cosine_squared_restricted.yaml @@ -1,8 +1,8 @@ --- lammps_version: 7 Feb 2024 -tags: +tags: date_generated: Sat Apr 13 11:41:16 2024 -epsilon: 2.5e-13 +epsilon: 1.0e-11 skip_tests: prerequisites: ! | atom full From f8eac8772458943b31618e36200b59b0af86306e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 16 Sep 2024 00:56:09 -0400 Subject: [PATCH 195/314] make programming style check and doc info check a github action --- .github/workflows/style-check.yml | 38 +++++++++++++++++++++++++++++++ 1 file changed, 38 insertions(+) create mode 100644 .github/workflows/style-check.yml diff --git a/.github/workflows/style-check.yml b/.github/workflows/style-check.yml new file mode 100644 index 0000000000..ce07215b11 --- /dev/null +++ b/.github/workflows/style-check.yml @@ -0,0 +1,38 @@ +# GitHub action to run checks from tools/coding_standard +name: "Check for Programming Style Conformance" + +on: + push: + branches: + - develop + pull_request: + branches: + - develop + + workflow_dispatch: + +concurrency: + group: ${{ github.event_name }}-${{ github.workflow }}-${{ github.ref }} + cancel-in-progress: ${{github.event_name == 'pull_request'}} + +jobs: + build: + name: Programming Style Conformance + if: ${{ github.repository == 'lammps/lammps' }} + runs-on: ubuntu-latest + + steps: + - name: Checkout repository + uses: actions/checkout@v4 + with: + fetch-depth: 1 + + - name: Run Tests + working-directory: src + shell: bash + run: | + make check-whitespace + make check-permissions + make check-homepage + make check-error-docs + make check-docs From 4a9b7b1ba71a5f90e07aaa813c333626d0ca110e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 16 Sep 2024 00:59:43 -0400 Subject: [PATCH 196/314] fix typo --- .github/workflows/style-check.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/style-check.yml b/.github/workflows/style-check.yml index ce07215b11..7be468d230 100644 --- a/.github/workflows/style-check.yml +++ b/.github/workflows/style-check.yml @@ -34,5 +34,5 @@ jobs: make check-whitespace make check-permissions make check-homepage - make check-error-docs + make check-errordocs make check-docs From 80cd9ace577a906b6ce8b19943c91576648b819f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 16 Sep 2024 01:07:38 -0400 Subject: [PATCH 197/314] remove documentation check (for now) --- .github/workflows/style-check.yml | 1 - 1 file changed, 1 deletion(-) diff --git a/.github/workflows/style-check.yml b/.github/workflows/style-check.yml index 7be468d230..7be2c4fc46 100644 --- a/.github/workflows/style-check.yml +++ b/.github/workflows/style-check.yml @@ -35,4 +35,3 @@ jobs: make check-permissions make check-homepage make check-errordocs - make check-docs From 804aa4ee85495aec62d39de755626703d6882d24 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 16 Sep 2024 20:38:50 -0400 Subject: [PATCH 198/314] improve error message --- src/variable.cpp | 2 +- unittest/commands/test_variables.cpp | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/variable.cpp b/src/variable.cpp index b2f6c2882c..279c14d999 100644 --- a/src/variable.cpp +++ b/src/variable.cpp @@ -613,7 +613,7 @@ void Variable::set(int narg, char **arg) // unrecognized variable style - } else error->all(FLERR,"Unknown variable keyword: {}", arg[1]); + } else error->all(FLERR,"Unknown variable style: {}", arg[1]); // set name of variable, if not replacing one flagged with replaceflag // name must be all alphanumeric chars or underscores diff --git a/unittest/commands/test_variables.cpp b/unittest/commands/test_variables.cpp index 2390b1b675..c7686cbf12 100644 --- a/unittest/commands/test_variables.cpp +++ b/unittest/commands/test_variables.cpp @@ -206,7 +206,7 @@ TEST_F(VariableTest, CreateDelete) TEST_FAILURE(".*ERROR: Invalid variable loop argument: -1.*", command("variable dummy loop -1");); TEST_FAILURE(".*ERROR: Illegal variable loop command.*", command("variable dummy loop 10 1");); - TEST_FAILURE(".*ERROR: Unknown variable keyword: xxx.*", command("variable dummy xxxx");); + TEST_FAILURE(".*ERROR: Unknown variable style: xxx.*", command("variable dummy xxxx");); TEST_FAILURE(".*ERROR: Cannot redefine variable as a different style.*", command("variable two string xxx");); TEST_FAILURE(".*ERROR: Cannot redefine variable as a different style.*", From 11365e7b2e0c6e3920275a8b338b1fcd9444752c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 16 Sep 2024 20:48:41 -0400 Subject: [PATCH 199/314] add extract method to bond style harmonic/shift --- src/EXTRA-MOLECULE/bond_harmonic_shift.cpp | 13 +++++++++++++ src/EXTRA-MOLECULE/bond_harmonic_shift.h | 1 + 2 files changed, 14 insertions(+) diff --git a/src/EXTRA-MOLECULE/bond_harmonic_shift.cpp b/src/EXTRA-MOLECULE/bond_harmonic_shift.cpp index bd106c8567..6c87d47f5e 100644 --- a/src/EXTRA-MOLECULE/bond_harmonic_shift.cpp +++ b/src/EXTRA-MOLECULE/bond_harmonic_shift.cpp @@ -228,3 +228,16 @@ void BondHarmonicShift::born_matrix(int type, double rsq, int /*i*/, int /*j*/, du2 = 2 * k[type]; if (r > 0.0) du = du2 * dr; } + +/* ---------------------------------------------------------------------- + return ptr to internal members upon request +------------------------------------------------------------------------ */ + +void *BondHarmonicShift::extract(const char *str, int &dim) +{ + dim = 1; + if (strcmp(str, "k") == 0) return (void *) k; + if (strcmp(str, "r0") == 0) return (void *) r0; + if (strcmp(str, "r1") == 0) return (void *) r1; + return nullptr; +} diff --git a/src/EXTRA-MOLECULE/bond_harmonic_shift.h b/src/EXTRA-MOLECULE/bond_harmonic_shift.h index 922f1ba00d..68afc57bf7 100644 --- a/src/EXTRA-MOLECULE/bond_harmonic_shift.h +++ b/src/EXTRA-MOLECULE/bond_harmonic_shift.h @@ -36,6 +36,7 @@ class BondHarmonicShift : public Bond { void write_data(FILE *) override; double single(int, double, int, int, double &) override; void born_matrix(int, double, int, int, double &, double &) override; + void *extract(const char *, int &); protected: double *k, *r0, *r1; From 5d40a9640d47ed7ffb75a59988552d1eab3ef7df Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 16 Sep 2024 20:49:44 -0400 Subject: [PATCH 200/314] add support for bond style hybrid to fix adapt --- src/bond_hybrid.cpp | 8 ++++++++ src/bond_hybrid.h | 2 ++ src/fix_adapt.cpp | 27 ++++++++++++++++++++------- 3 files changed, 30 insertions(+), 7 deletions(-) diff --git a/src/bond_hybrid.cpp b/src/bond_hybrid.cpp index 307cbd72fd..bd5badb54c 100644 --- a/src/bond_hybrid.cpp +++ b/src/bond_hybrid.cpp @@ -385,6 +385,14 @@ void BondHybrid::init_style() else map[0] = -1; } +/* ---------------------------------------------------------------------- */ + +int BondHybrid::check_itype(int itype, char *substyle) +{ + if (strcmp(keywords[map[itype]], substyle) == 0) return 1; + return 0; +} + /* ---------------------------------------------------------------------- return an equilbrium bond length ------------------------------------------------------------------------- */ diff --git a/src/bond_hybrid.h b/src/bond_hybrid.h index ba520b81b4..d93b5c7558 100644 --- a/src/bond_hybrid.h +++ b/src/bond_hybrid.h @@ -44,6 +44,8 @@ class BondHybrid : public Bond { double single(int, double, int, int, double &) override; double memory_usage() override; + int check_itype(int, char *); + protected: int *map; // which style each bond type points to int has_quartic; // which style, if any is a quartic bond style diff --git a/src/fix_adapt.cpp b/src/fix_adapt.cpp index cad157f2be..6bab704c22 100644 --- a/src/fix_adapt.cpp +++ b/src/fix_adapt.cpp @@ -17,6 +17,7 @@ #include "angle.h" #include "atom.h" #include "bond.h" +#include "bond_hybrid.h" #include "domain.h" #include "error.h" #include "fix_store_atom.h" @@ -386,11 +387,15 @@ void FixAdapt::init() if (utils::strmatch(force->pair_style,"^hybrid")) { auto pair = dynamic_cast(force->pair); - for (i = ad->ilo; i <= ad->ihi; i++) - for (j = MAX(ad->jlo,i); j <= ad->jhi; j++) - if (!pair->check_ijtype(i,j,pstyle)) - error->all(FLERR,"Fix adapt type pair range is not valid " - "for pair hybrid sub-style {}", pstyle); + if (pair) { + for (i = ad->ilo; i <= ad->ihi; i++) { + for (j = MAX(ad->jlo,i); j <= ad->jhi; j++) { + if (!pair->check_ijtype(i,j,pstyle)) + error->all(FLERR,"Fix adapt type pair range is not valid " + "for pair hybrid sub-style {}", pstyle); + } + } + } } delete[] pstyle; @@ -416,8 +421,16 @@ void FixAdapt::init() if (ad->bdim == 1) ad->vector = (double *) ptr; - if (utils::strmatch(force->bond_style,"^hybrid")) - error->all(FLERR,"Fix adapt does not support bond_style hybrid"); + if (utils::strmatch(force->bond_style,"^hybrid")) { + auto bond = dynamic_cast(force->bond); + if (bond) { + for (i = ad->ilo; i <= ad->ihi; i++) { + if (!bond->check_itype(i,bstyle)) + error->all(FLERR,"Fix adapt type bond range is not valid " + "for pair hybrid sub-style {}", bstyle); + } + } + } delete[] bstyle; From 516d988debec1aed9aceb386756bc93f00ffedfe Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 16 Sep 2024 20:59:04 -0400 Subject: [PATCH 201/314] update fix adapt docs --- doc/src/fix_adapt.rst | 41 ++++++++++++++++++++++------------------- 1 file changed, 22 insertions(+), 19 deletions(-) diff --git a/doc/src/fix_adapt.rst b/doc/src/fix_adapt.rst index 03aef12a6c..0aa0323309 100644 --- a/doc/src/fix_adapt.rst +++ b/doc/src/fix_adapt.rst @@ -319,25 +319,28 @@ all types from 1 to :math:`N`. A leading asterisk means all types from :math:`N` (inclusive). A middle asterisk means all types from m to n (inclusive). -Currently *bond* does not support bond_style hybrid nor bond_style -hybrid/overlay as bond styles. The bond styles that currently work -with fix_adapt are +If :doc:`bond_style hybrid ` is used, *bstyle* should be a +sub-style name. The bond styles that currently work with fix adapt are: -+------------------------------------+------------+------------+ -| :doc:`class2 ` | r0 | type bonds | -+------------------------------------+------------+------------+ -| :doc:`fene ` | k,r0 | type bonds | -+------------------------------------+------------+------------+ -| :doc:`fene/nm ` | k,r0 | type bonds | -+------------------------------------+------------+------------+ -| :doc:`gromos ` | k,r0 | type bonds | -+------------------------------------+------------+------------+ -| :doc:`harmonic ` | k,r0 | type bonds | -+------------------------------------+------------+------------+ -| :doc:`morse ` | r0 | type bonds | -+------------------------------------+------------+------------+ -| :doc:`nonlinear ` | epsilon,r0 | type bonds | -+------------------------------------+------------+------------+ ++---------------------------------------------------+------------+------------+ +| :doc:`class2 ` | r0 | type bonds | ++---------------------------------------------------+------------+------------+ +| :doc:`fene ` | k,r0 | type bonds | ++---------------------------------------------------+------------+------------+ +| :doc:`fene/nm ` | k,r0 | type bonds | ++---------------------------------------------------+------------+------------+ +| :doc:`gromos ` | k,r0 | type bonds | ++---------------------------------------------------+------------+------------+ +| :doc:`harmonic ` | k,r0 | type bonds | ++---------------------------------------------------+------------+------------+ +| :doc:`harmonic/shift ` | k,r0,r1 | type bonds | ++---------------------------------------------------+------------+------------+ +| :doc:`harmonic/restrain ` | k | type bonds | ++---------------------------------------------------+------------+------------+ +| :doc:`morse ` | r0 | type bonds | ++---------------------------------------------------+------------+------------+ +| :doc:`nonlinear ` | epsilon,r0 | type bonds | ++---------------------------------------------------+------------+------------+ ---------- @@ -359,7 +362,7 @@ all types from 1 to :math:`N`. A leading asterisk means all types from Currently *angle* does not support angle_style hybrid nor angle_style hybrid/overlay as angle styles. The angle styles that currently work -with fix_adapt are +with fix adapt are +------------------------------------+----------+-------------+ | :doc:`harmonic ` | k,theta0 | type angles | From 47bb1a8748ee5729f0c45a3ab7098d99d2507cf7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 16 Sep 2024 21:04:22 -0400 Subject: [PATCH 202/314] update unit test --- unittest/force-styles/tests/bond-harmonic_shift.yaml | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/unittest/force-styles/tests/bond-harmonic_shift.yaml b/unittest/force-styles/tests/bond-harmonic_shift.yaml index 7a41c2c3cd..61212a468b 100644 --- a/unittest/force-styles/tests/bond-harmonic_shift.yaml +++ b/unittest/force-styles/tests/bond-harmonic_shift.yaml @@ -17,7 +17,10 @@ bond_coeff: ! | 4 650.0 1.2 0.2 5 450.0 1.0 0.0 equilibrium: 5 1.5 1.1 1.3 1.2 1 -extract: ! "" +extract: ! | + k 1 + r0 1 + r1 1 natoms: 29 init_energy: -9395.519982389222 init_stress: ! |- From 6503f297d47a2a6f2ecbd227364cf89456969d3b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 16 Sep 2024 21:21:20 -0400 Subject: [PATCH 203/314] support angle style hybrid with fix adapt --- doc/src/fix_adapt.rst | 5 ++--- src/angle_hybrid.cpp | 8 ++++++++ src/angle_hybrid.h | 4 +++- src/fix_adapt.cpp | 13 +++++++++++-- 4 files changed, 24 insertions(+), 6 deletions(-) diff --git a/doc/src/fix_adapt.rst b/doc/src/fix_adapt.rst index 0aa0323309..1943798160 100644 --- a/doc/src/fix_adapt.rst +++ b/doc/src/fix_adapt.rst @@ -360,9 +360,8 @@ all types from 1 to :math:`N`. A leading asterisk means all types from :math:`N` (inclusive). A middle asterisk means all types from m to n (inclusive). -Currently *angle* does not support angle_style hybrid nor angle_style -hybrid/overlay as angle styles. The angle styles that currently work -with fix adapt are +If :doc:`angle_style hybrid ` is used, *astyle* should be a +sub-style name. The angle styles that currently work with fix adapt are: +------------------------------------+----------+-------------+ | :doc:`harmonic ` | k,theta0 | type angles | diff --git a/src/angle_hybrid.cpp b/src/angle_hybrid.cpp index a015882a15..1261a78176 100644 --- a/src/angle_hybrid.cpp +++ b/src/angle_hybrid.cpp @@ -320,6 +320,14 @@ void AngleHybrid::init_style() if (styles[m]) styles[m]->init_style(); } +/* ---------------------------------------------------------------------- */ + +int AngleHybrid::check_itype(int itype, char *substyle) +{ + if (strcmp(keywords[map[itype]], substyle) == 0) return 1; + return 0; +} + /* ---------------------------------------------------------------------- return an equilbrium angle length ------------------------------------------------------------------------- */ diff --git a/src/angle_hybrid.h b/src/angle_hybrid.h index a6da29245e..a84096b297 100644 --- a/src/angle_hybrid.h +++ b/src/angle_hybrid.h @@ -42,8 +42,10 @@ class AngleHybrid : public Angle { double single(int, int, int, int) override; double memory_usage() override; + int check_itype(int, char *); + protected: - int *map; // which style each angle type points to + int *map; // which style each angle type points to int *nanglelist; // # of angles in sub-style anglelists int *maxangle; // max # of angles sub-style lists can store int ***anglelist; // anglelist for each sub-style diff --git a/src/fix_adapt.cpp b/src/fix_adapt.cpp index 6bab704c22..c725707b29 100644 --- a/src/fix_adapt.cpp +++ b/src/fix_adapt.cpp @@ -15,6 +15,7 @@ #include "fix_adapt.h" #include "angle.h" +#include "angle_hybrid.h" #include "atom.h" #include "bond.h" #include "bond_hybrid.h" @@ -455,8 +456,16 @@ void FixAdapt::init() if (ad->adim == 1) ad->vector = (double *) ptr; - if (utils::strmatch(force->angle_style,"^hybrid")) - error->all(FLERR,"Fix adapt does not support angle_style hybrid"); + if (utils::strmatch(force->angle_style,"^hybrid")) { + auto angle = dynamic_cast(force->angle); + if (angle) { + for (i = ad->ilo; i <= ad->ihi; i++) { + if (!angle->check_itype(i,astyle)) + error->all(FLERR,"Fix adapt type angle range is not valid " + "for pair hybrid sub-style {}", astyle); + } + } + } delete[] astyle; From 575c1014d4183e4fecdfc9538f924d0d62f69faa Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Tue, 17 Sep 2024 22:13:07 -0600 Subject: [PATCH 204/314] bugfix in lammps-open.py unit test --- unittest/python/python-open.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/unittest/python/python-open.py b/unittest/python/python-open.py index f555be25dd..a1d5617986 100644 --- a/unittest/python/python-open.py +++ b/unittest/python/python-open.py @@ -7,8 +7,8 @@ has_mpi4py=False try: from mpi4py import __version__ as mpi4py_version - # tested to work with mpi4py versions 2 and 3 - has_mpi4py = mpi4py_version.split('.')[0] in ['2','3'] + # tested to work with mpi4py versions 2, 3, and 4 + has_mpi4py = mpi4py_version.split('.')[0] in ['2','3','4'] except: pass From ce13d22656902d38ec39d5f90dc7b1d15680d17d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 18 Sep 2024 11:33:03 -0400 Subject: [PATCH 205/314] enable and apply clang-format, modernize access to list of fixes --- src/PLUMED/fix_plumed.cpp | 326 +++++++++++++++++++------------------- 1 file changed, 159 insertions(+), 167 deletions(-) diff --git a/src/PLUMED/fix_plumed.cpp b/src/PLUMED/fix_plumed.cpp index 2bf56acbbf..ec23e42ddb 100644 --- a/src/PLUMED/fix_plumed.cpp +++ b/src/PLUMED/fix_plumed.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -49,36 +48,31 @@ static const char plumed_default_kernel[] = "PLUMED_KERNEL=" PLUMED_QUOTE(__PLUM using namespace LAMMPS_NS; using namespace FixConst; - FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg), - p(nullptr), nlocal(0), gatindex(nullptr), masses(nullptr), charges(nullptr), - id_pe(nullptr), id_press(nullptr) + Fix(lmp, narg, arg), p(nullptr), nlocal(0), gatindex(nullptr), masses(nullptr), + charges(nullptr), id_pe(nullptr), id_press(nullptr) { - if (!atom->tag_enable) - error->all(FLERR,"Fix plumed requires atom tags"); + if (!atom->tag_enable) error->all(FLERR, "Fix plumed requires atom tags"); - if (atom->tag_consecutive() == 0) - error->all(FLERR,"Fix plumed requires consecutive atom IDs"); + if (atom->tag_consecutive() == 0) error->all(FLERR, "Fix plumed requires consecutive atom IDs"); if (igroup != 0 && comm->me == 0) - error->warning(FLERR,"Fix group for fix plumed is not 'all'. " - "Group will be ignored."); + error->warning(FLERR, "Fix group for fix plumed is not 'all'. Group will be ignored."); #if defined(__PLUMED_DEFAULT_KERNEL) - if (getenv("PLUMED_KERNEL") == nullptr) - platform::putenv(plumed_default_kernel); + if (getenv("PLUMED_KERNEL") == nullptr) platform::putenv(plumed_default_kernel); #endif - p=new PLMD::Plumed; + p = new PLMD::Plumed; // Check API version - int api_version=0; - p->cmd("getApiVersion",&api_version); + int api_version = 0; + p->cmd("getApiVersion", &api_version); if ((api_version < 5) || (api_version > 10)) - error->all(FLERR,"Incompatible API version for PLUMED in fix plumed. " + error->all(FLERR, + "Incompatible API version for PLUMED in fix plumed. " "Only Plumed 2.4.x, 2.5.x, 2.6.x, 2.7.x, 2.8.x, 2.9.x are tested and supported."); #if !defined(MPI_STUBS) @@ -86,21 +80,19 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) : // inter-partition communication if (universe->existflag == 1) { - int me; MPI_Comm inter_comm; - MPI_Comm_rank(world,&me); // Change MPI_COMM_WORLD to universe->uworld which seems more appropriate - MPI_Comm_split(universe->uworld,me,0,&inter_comm); - p->cmd("GREX setMPIIntracomm",&world); - if (me == 0) { + MPI_Comm_split(universe->uworld, comm->me, 0, &inter_comm); + p->cmd("GREX setMPIIntracomm", &world); + if (comm->me == 0) { // The inter-partition communicator is only defined for the root in // each partition (a.k.a. world). This is due to the way in which // it is defined inside plumed. - p->cmd("GREX setMPIIntercomm",&inter_comm); + p->cmd("GREX setMPIIntercomm", &inter_comm); } - p->cmd("GREX init",nullptr); + p->cmd("GREX init", nullptr); } // The general communicator is independent of the existence of partitions, @@ -110,100 +102,103 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) : // plumed does not know about LAMMPS using the MPI STUBS library and will // fail if this is called under these circumstances - p->cmd("setMPIComm",&world); + p->cmd("setMPIComm", &world); #endif // Set up units // LAMMPS units wrt kj/mol - nm - ps // Set up units - if (strcmp(update->unit_style,"lj") == 0) { + if (strcmp(update->unit_style, "lj") == 0) { // LAMMPS units lj p->cmd("setNaturalUnits"); } else { // Conversion factor from LAMMPS energy units to kJ/mol (units of PLUMED) - double energyUnits=1.0; + double energyUnits = 1.0; // LAMMPS units real :: kcal/mol; - if (strcmp(update->unit_style,"real") == 0) { - energyUnits=4.184; + if (strcmp(update->unit_style, "real") == 0) { + energyUnits = 4.184; // LAMMPS units metal :: eV; - } else if (strcmp(update->unit_style,"metal") == 0) { - energyUnits=96.48530749925792; + } else if (strcmp(update->unit_style, "metal") == 0) { + energyUnits = 96.48530749925792; // LAMMPS units si :: Joule; - } else if (strcmp(update->unit_style,"si") == 0) { - energyUnits=0.001; + } else if (strcmp(update->unit_style, "si") == 0) { + energyUnits = 0.001; // LAMMPS units cgs :: erg; - } else if (strcmp(update->unit_style,"cgs") == 0) { - energyUnits=6.0221418e13; + } else if (strcmp(update->unit_style, "cgs") == 0) { + energyUnits = 6.0221418e13; // LAMMPS units electron :: Hartree; - } else if (strcmp(update->unit_style,"electron") == 0) { - energyUnits=2625.5257; + } else if (strcmp(update->unit_style, "electron") == 0) { + energyUnits = 2625.5257; - } else error->all(FLERR,"Fix plumed cannot handle your choice of units"); + } else + error->all(FLERR, "Fix plumed cannot handle {} units", update->unit_style); // Conversion factor from LAMMPS length units to nm (units of PLUMED) - double lengthUnits=0.1/force->angstrom; + double lengthUnits = 0.1 / force->angstrom; // Conversion factor from LAMMPS time unit to ps (units of PLUMED) - double timeUnits=0.001/force->femtosecond; + double timeUnits = 0.001 / force->femtosecond; - p->cmd("setMDEnergyUnits",&energyUnits); - p->cmd("setMDLengthUnits",&lengthUnits); - p->cmd("setMDTimeUnits",&timeUnits); + p->cmd("setMDEnergyUnits", &energyUnits); + p->cmd("setMDLengthUnits", &lengthUnits); + p->cmd("setMDTimeUnits", &timeUnits); } // Read fix parameters: - int next=0; - for (int i=3;iexistflag == 1) { // Each replica writes an independent log file // with suffix equal to the replica id - p->cmd("setLogFile",fmt::format("{}.{}",arg[i],universe->iworld).c_str()); - next=0; + p->cmd("setLogFile", fmt::format("{}.{}", arg[i], universe->iworld).c_str()); + next = 0; } else { // partition option not used - p->cmd("setLogFile",arg[i]); - next=0; + p->cmd("setLogFile", arg[i]); + next = 0; } - } else if (!strcmp(arg[i],"plumedfile")) { - next=2; - } else if (next==2) { - p->cmd("setPlumedDat",arg[i]); - next=0; - } else error->all(FLERR,"Syntax error - use 'fix plumed " - "plumedfile plumed.dat outfile plumed.out' "); + } else if (!strcmp(arg[i], "plumedfile")) { + next = 2; + } else if (next == 2) { + p->cmd("setPlumedDat", arg[i]); + next = 0; + } else + error->all(FLERR, + "Syntax error - use 'fix plumed " + "plumedfile plumed.dat outfile plumed.out' "); } - if (next==1) error->all(FLERR,"missing argument for outfile option"); - if (next==2) error->all(FLERR,"missing argument for plumedfile option"); + if (next == 1) error->all(FLERR, "missing argument for outfile option"); + if (next == 2) error->all(FLERR, "missing argument for plumedfile option"); - p->cmd("setMDEngine","LAMMPS"); + p->cmd("setMDEngine", "LAMMPS"); if (atom->natoms > MAXSMALLINT) - error->all(FLERR,"Fix plumed can only handle up to 2.1 billion atoms"); + error->all(FLERR, "Fix plumed can only handle up to 2.1 billion atoms"); - natoms=int(atom->natoms); - p->cmd("setNatoms",&natoms); + natoms = int(atom->natoms); + p->cmd("setNatoms", &natoms); - double dt=update->dt; - p->cmd("setTimestep",&dt); + double dt = update->dt; + p->cmd("setTimestep", &dt); extscalar = 1; scalar_flag = 1; @@ -224,27 +219,24 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) : id_press = utils::strdup("plmd_press"); c_press = modify->add_compute(std::string(id_press) + " all pressure NULL virial"); - for (int i = 0; i < modify->nfix; i++) { - const char * const check_style = modify->fix[i]->style; + for (const auto &fix : modify->get_fix_list()) { + const char *const check_style = fix->style; // There must be only one - if (strcmp(check_style,"plumed") == 0) - error->all(FLERR,"There must be only one instance of fix plumed"); + if (strcmp(check_style, "plumed") == 0) + error->all(FLERR, "There must be only one instance of fix plumed"); // Avoid conflict with fixes that define internal pressure computes. // See comment in the setup method - if (utils::strmatch(check_style,"^nph") || - utils::strmatch(check_style,"^npt") || - utils::strmatch(check_style,"^rigid/nph") || - utils::strmatch(check_style,"^rigid/npt") || - utils::strmatch(check_style,"^msst") || - utils::strmatch(check_style,"^nphug") || - utils::strmatch(check_style,"^ipi") || - utils::strmatch(check_style,"^press/berendsen") || - utils::strmatch(check_style,"^qbmsst")) - error->all(FLERR,"Fix plumed must be defined before any other fixes, " + if (utils::strmatch(check_style, "^nph") || utils::strmatch(check_style, "^npt") || + utils::strmatch(check_style, "^rigid/nph") || utils::strmatch(check_style, "^rigid/npt") || + utils::strmatch(check_style, "^msst") || utils::strmatch(check_style, "^nphug") || + utils::strmatch(check_style, "^ipi") || utils::strmatch(check_style, "^press/berendsen") || + utils::strmatch(check_style, "^qbmsst")) + error->all(FLERR, + "Fix plumed must be defined before any other fixes, " "that compute pressure internally"); } } @@ -273,13 +265,13 @@ int FixPlumed::setmask() void FixPlumed::init() { - if (utils::strmatch(update->integrate_style,"^respa")) + if (utils::strmatch(update->integrate_style, "^respa")) nlevels_respa = ((Respa *) update->integrate)->nlevels; // This avoids nan pressure if compute_pressure is called // in a setup method - for (int i=0;i<6;i++) virial[i] = 0.; + for (int i = 0; i < 6; i++) virial[i] = 0.; } void FixPlumed::setup(int vflag) @@ -293,10 +285,10 @@ void FixPlumed::setup(int vflag) // has to be executed first. This creates a race condition with the // setup method of fix_nh. This is why in the constructor I check if // nh fixes have already been called. - if (utils::strmatch(update->integrate_style,"^respa")) { - ((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1); - post_force_respa(vflag,nlevels_respa-1,0); - ((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1); + if (utils::strmatch(update->integrate_style, "^respa")) { + ((Respa *) update->integrate)->copy_flevel_f(nlevels_respa - 1); + post_force_respa(vflag, nlevels_respa - 1, 0); + ((Respa *) update->integrate)->copy_f_flevel(nlevels_respa - 1); } else { post_force(vflag); } @@ -312,11 +304,10 @@ void FixPlumed::min_setup(int vflag) void FixPlumed::post_force(int /* vflag */) { - int update_gatindex=0; + int update_gatindex = 0; if (natoms != int(atom->natoms)) - error->all(FLERR,"Fix plumed does not support simulations with varying " - "numbers of atoms"); + error->all(FLERR, "Fix plumed does not support simulations with varying numbers of atoms"); // Try to find out if the domain decomposition has been updated: @@ -326,95 +317,97 @@ void FixPlumed::post_force(int /* vflag */) delete[] masses; delete[] gatindex; - nlocal=atom->nlocal; - gatindex=new int [nlocal]; - masses=new double [nlocal]; - charges=new double [nlocal]; - update_gatindex=1; + nlocal = atom->nlocal; + gatindex = new int[nlocal]; + masses = new double[nlocal]; + charges = new double[nlocal]; + update_gatindex = 1; } else { - for (int i=0;itag[i]-1) { - update_gatindex=1; + for (int i = 0; i < nlocal; i++) { + if (gatindex[i] != atom->tag[i] - 1) { + update_gatindex = 1; break; } } } - MPI_Allreduce(MPI_IN_PLACE,&update_gatindex,1,MPI_INT,MPI_SUM,world); + MPI_Allreduce(MPI_IN_PLACE, &update_gatindex, 1, MPI_INT, MPI_SUM, world); // In case it has been updated, rebuild the local mass/charges array // and tell plumed about the change: if (update_gatindex) { - for (int i=0;itag[i]-1; + for (int i = 0; i < nlocal; i++) gatindex[i] = atom->tag[i] - 1; // Get masses if (atom->rmass_flag) { - for (int i=0;irmass[i]; + for (int i = 0; i < nlocal; i++) masses[i] = atom->rmass[i]; } else { - for (int i=0;imass[atom->type[i]]; + for (int i = 0; i < nlocal; i++) masses[i] = atom->mass[atom->type[i]]; } // Get charges if (atom->q_flag) { - for (int i=0;iq[i]; + for (int i = 0; i < nlocal; i++) charges[i] = atom->q[i]; } else { - for (int i=0;icmd("setAtomsNlocal",&nlocal); - p->cmd("setAtomsGatindex",gatindex); + p->cmd("setAtomsNlocal", &nlocal); + p->cmd("setAtomsGatindex", gatindex); } - // set up local virial/box. plumed uses full 3x3 matrices double plmd_virial[3][3]; - for (int i=0;i<3;i++) for (int j=0;j<3;j++) plmd_virial[i][j]=0.0; + for (int i = 0; i < 3; i++) + for (int j = 0; j < 3; j++) plmd_virial[i][j] = 0.0; double box[3][3]; - for (int i=0;i<3;i++) for (int j=0;j<3;j++) box[i][j]=0.0; - box[0][0]=domain->h[0]; - box[1][1]=domain->h[1]; - box[2][2]=domain->h[2]; - box[2][1]=domain->h[3]; - box[2][0]=domain->h[4]; - box[1][0]=domain->h[5]; + for (int i = 0; i < 3; i++) + for (int j = 0; j < 3; j++) box[i][j] = 0.0; + box[0][0] = domain->h[0]; + box[1][1] = domain->h[1]; + box[2][2] = domain->h[2]; + box[2][1] = domain->h[3]; + box[2][0] = domain->h[4]; + box[1][0] = domain->h[5]; // Make initial of virial of this fix zero // The following line is very important, otherwise // the compute pressure will include - for (int i=0;i<6;++i) virial[i] = 0.; + for (int i = 0; i < 6; ++i) virial[i] = 0.; // local variable with timestep: if (update->ntimestep > MAXSMALLINT) - error->all(FLERR,"Fix plumed can only handle up to 2.1 billion timesteps"); - int step=int(update->ntimestep); + error->all(FLERR, "Fix plumed can only handle up to 2.1 billion timesteps"); + int step = int(update->ntimestep); // pass all pointers to plumed: - p->cmd("setStep",&step); - int plumedStopCondition=0; - p->cmd("setStopFlag",&plumedStopCondition); - p->cmd("setPositions",&atom->x[0][0]); - p->cmd("setBox",&box[0][0]); - p->cmd("setForces",&atom->f[0][0]); - p->cmd("setMasses",&masses[0]); - p->cmd("setCharges",&charges[0]); - p->cmd("getBias",&bias); + p->cmd("setStep", &step); + int plumedStopCondition = 0; + p->cmd("setStopFlag", &plumedStopCondition); + p->cmd("setPositions", &atom->x[0][0]); + p->cmd("setBox", &box[0][0]); + p->cmd("setForces", &atom->f[0][0]); + p->cmd("setMasses", &masses[0]); + p->cmd("setCharges", &charges[0]); + p->cmd("getBias", &bias); // Pass virial to plumed // If energy is needed plmd_virial is equal to LAMMPS' virial // If energy is not needed plmd_virial is initialized to zero // In the first case the virial will be rescaled and an extra term will be added // In the latter case only an extra term will be added - p->cmd("setVirial",&plmd_virial[0][0]); + p->cmd("setVirial", &plmd_virial[0][0]); p->cmd("prepareCalc"); - plumedNeedsEnergy=0; - p->cmd("isEnergyNeeded",&plumedNeedsEnergy); + plumedNeedsEnergy = 0; + p->cmd("isEnergyNeeded", &plumedNeedsEnergy); // Pass potential energy and virial if needed double *virial_lmp; if (plumedNeedsEnergy) { // Error if tail corrections are included if (force->pair && force->pair->tail_flag && comm->me == 0) - error->warning(FLERR,"Tail corrections to the pair potential included." + error->warning(FLERR, + "Tail corrections to the pair potential included." " The energy cannot be biased correctly in this case." " Remove the tail corrections by removing the" " command: pair_modify tail yes"); @@ -426,20 +419,18 @@ void FixPlumed::post_force(int /* vflag */) // Divide energy by number of processes // Plumed wants it this way - int nprocs; - MPI_Comm_size(world,&nprocs); - pot_energy /= nprocs; - p->cmd("setEnergy",&pot_energy); + pot_energy /= comm->nprocs; + p->cmd("setEnergy", &pot_energy); // Compute pressure due to the virial (no kinetic energy term!) c_press->compute_vector(); virial_lmp = c_press->vector; // Check if pressure is finite - if (!std::isfinite(virial_lmp[0]) || !std::isfinite(virial_lmp[1]) - || !std::isfinite(virial_lmp[2]) || !std::isfinite(virial_lmp[3]) - || !std::isfinite(virial_lmp[4]) || !std::isfinite(virial_lmp[5])) - error->all(FLERR,"Non-numeric virial - Plumed cannot work with that"); + if (!std::isfinite(virial_lmp[0]) || !std::isfinite(virial_lmp[1]) || + !std::isfinite(virial_lmp[2]) || !std::isfinite(virial_lmp[3]) || + !std::isfinite(virial_lmp[4]) || !std::isfinite(virial_lmp[5])) + error->all(FLERR, "Non-numeric virial - Plumed cannot work with that"); // Convert pressure to virial per number of MPI processes // From now on all virials are divided by the number of MPI processes @@ -451,14 +442,14 @@ void FixPlumed::post_force(int /* vflag */) } else { inv_volume = 1.0 / (domain->xprd * domain->yprd); } - for (int i=0;i<6;i++) virial_lmp[i] /= (inv_volume * nktv2p * nprocs); + for (int i = 0; i < 6; i++) virial_lmp[i] /= (inv_volume * nktv2p * comm->nprocs); // Convert virial from lammps to plumed representation - plmd_virial[0][0]=-virial_lmp[0]; - plmd_virial[1][1]=-virial_lmp[1]; - plmd_virial[2][2]=-virial_lmp[2]; - plmd_virial[0][1]=-virial_lmp[3]; - plmd_virial[0][2]=-virial_lmp[4]; - plmd_virial[1][2]=-virial_lmp[5]; + plmd_virial[0][0] = -virial_lmp[0]; + plmd_virial[1][1] = -virial_lmp[1]; + plmd_virial[2][2] = -virial_lmp[2]; + plmd_virial[0][1] = -virial_lmp[3]; + plmd_virial[0][2] = -virial_lmp[4]; + plmd_virial[1][2] = -virial_lmp[5]; } // do the real calculation: p->cmd("performCalc"); @@ -472,12 +463,12 @@ void FixPlumed::post_force(int /* vflag */) // The calculation of the pressure will be done by a compute pressure // and will include this contribution. if (plumedNeedsEnergy) { - virial[0] = -plmd_virial[0][0]-virial_lmp[0]; - virial[1] = -plmd_virial[1][1]-virial_lmp[1]; - virial[2] = -plmd_virial[2][2]-virial_lmp[2]; - virial[3] = -plmd_virial[0][1]-virial_lmp[3]; - virial[4] = -plmd_virial[0][2]-virial_lmp[4]; - virial[5] = -plmd_virial[1][2]-virial_lmp[5]; + virial[0] = -plmd_virial[0][0] - virial_lmp[0]; + virial[1] = -plmd_virial[1][1] - virial_lmp[1]; + virial[2] = -plmd_virial[2][2] - virial_lmp[2]; + virial[3] = -plmd_virial[0][1] - virial_lmp[3]; + virial[4] = -plmd_virial[0][2] - virial_lmp[4]; + virial[5] = -plmd_virial[1][2] - virial_lmp[5]; } else { virial[0] = -plmd_virial[0][0]; virial[1] = -plmd_virial[1][1]; @@ -491,13 +482,13 @@ void FixPlumed::post_force(int /* vflag */) // such that the virial and energy are tallied. // This should be changed to something that triggers the // calculation only if plumed needs it. - c_pe->addstep(update->ntimestep+1); - c_press->addstep(update->ntimestep+1); + c_pe->addstep(update->ntimestep + 1); + c_press->addstep(update->ntimestep + 1); } void FixPlumed::post_force_respa(int vflag, int ilevel, int /* iloop */) { - if (ilevel == nlevels_respa-1) post_force(vflag); + if (ilevel == nlevels_respa - 1) post_force(vflag); } void FixPlumed::min_post_force(int vflag) @@ -507,7 +498,7 @@ void FixPlumed::min_post_force(int vflag) void FixPlumed::reset_dt() { - error->all(FLERR,"Cannot change the time step when fix plumed is active"); + error->all(FLERR, "Fix plumed is not compatible with changing the timestep"); } double FixPlumed::compute_scalar() @@ -517,35 +508,36 @@ double FixPlumed::compute_scalar() int FixPlumed::modify_param(int narg, char **arg) { - if (strcmp(arg[0],"pe") == 0) { - if (narg < 2) error->all(FLERR,"Illegal fix_modify command"); + if (strcmp(arg[0], "pe") == 0) { + if (narg < 2) error->all(FLERR, "Fix_modify pe requires an argument"); modify->delete_compute(id_pe); delete[] id_pe; id_pe = utils::strdup(arg[1]); c_pe = modify->get_compute_by_id(id_pe); - if (!c_pe) error->all(FLERR,"Could not find fix_modify potential energy ID {}", id_pe); + if (!c_pe) error->all(FLERR, "Could not find fix_modify potential energy ID {}", id_pe); if (c_pe->peflag == 0) - error->all(FLERR,"Fix_modify compute pe ID {} does not compute potential energy", id_pe); + error->all(FLERR, "Fix_modify compute pe ID {} does not compute potential energy", id_pe); if (c_pe->igroup != 0 && comm->me == 0) - error->warning(FLERR,"Potential energy compute {} for fix PLUMED is not for group all", id_pe); + error->warning(FLERR, "Potential energy compute {} for fix PLUMED is not for group all", + id_pe); return 2; - } else if (strcmp(arg[0],"press") == 0) { - if (narg < 2) error->all(FLERR,"Illegal fix_modify command"); + } else if (strcmp(arg[0], "press") == 0) { + if (narg < 2) error->all(FLERR, "Fix_modify press requires an argument"); modify->delete_compute(id_press); delete[] id_press; id_press = utils::strdup(arg[1]); c_press = modify->get_compute_by_id(id_press); - if (!c_press) error->all(FLERR,"Could not find fix_modify compute pressure ID {}", id_press); + if (!c_press) error->all(FLERR, "Could not find fix_modify compute pressure ID {}", id_press); if (c_press->pressflag == 0) - error->all(FLERR,"Fix_modify compute pressure ID {} does not compute pressure", id_press); + error->all(FLERR, "Fix_modify compute pressure ID {} does not compute pressure", id_press); if (c_press->igroup != 0 && comm->me == 0) - error->warning(FLERR,"Virial for fix PLUMED is not for group all"); + error->warning(FLERR, "Virial for fix PLUMED is not for group all"); return 2; } @@ -554,5 +546,5 @@ int FixPlumed::modify_param(int narg, char **arg) double FixPlumed::memory_usage() { - return double((8+8+4)*atom->nlocal); + return double((8 + 8 + 4) * atom->nlocal); } From 9f867b5f54476a984737de02e53caf100b6eabfa Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 18 Sep 2024 19:13:37 -0400 Subject: [PATCH 206/314] add LAPACK functions for matrix inversion via Cholesky decomposition --- lib/linalg/dlauu2.cpp | 77 ++++++++++++++++++++++++++++++++ lib/linalg/dlauum.cpp | 101 ++++++++++++++++++++++++++++++++++++++++++ lib/linalg/dpotri.cpp | 40 +++++++++++++++++ 3 files changed, 218 insertions(+) create mode 100644 lib/linalg/dlauu2.cpp create mode 100644 lib/linalg/dlauum.cpp create mode 100644 lib/linalg/dpotri.cpp diff --git a/lib/linalg/dlauu2.cpp b/lib/linalg/dlauu2.cpp new file mode 100644 index 0000000000..d90a84798d --- /dev/null +++ b/lib/linalg/dlauu2.cpp @@ -0,0 +1,77 @@ +#ifdef __cplusplus +extern "C" { +#endif +#include "lmp_f2c.h" +static doublereal c_b7 = 1.; +static integer c__1 = 1; +int dlauu2_(char *uplo, integer *n, doublereal *a, integer *lda, integer *info, ftnlen uplo_len) +{ + integer a_dim1, a_offset, i__1, i__2, i__3; + integer i__; + doublereal aii; + extern doublereal ddot_(integer *, doublereal *, integer *, doublereal *, integer *); + extern int dscal_(integer *, doublereal *, doublereal *, integer *); + extern logical lsame_(char *, char *, ftnlen, ftnlen); + extern int dgemv_(char *, integer *, integer *, doublereal *, doublereal *, integer *, + doublereal *, integer *, doublereal *, doublereal *, integer *, ftnlen); + logical upper; + extern int xerbla_(char *, integer *, ftnlen); + a_dim1 = *lda; + a_offset = 1 + a_dim1; + a -= a_offset; + *info = 0; + upper = lsame_(uplo, (char *)"U", (ftnlen)1, (ftnlen)1); + if (!upper && !lsame_(uplo, (char *)"L", (ftnlen)1, (ftnlen)1)) { + *info = -1; + } else if (*n < 0) { + *info = -2; + } else if (*lda < max(1, *n)) { + *info = -4; + } + if (*info != 0) { + i__1 = -(*info); + xerbla_((char *)"DLAUU2", &i__1, (ftnlen)6); + return 0; + } + if (*n == 0) { + return 0; + } + if (upper) { + i__1 = *n; + for (i__ = 1; i__ <= i__1; ++i__) { + aii = a[i__ + i__ * a_dim1]; + if (i__ < *n) { + i__2 = *n - i__ + 1; + a[i__ + i__ * a_dim1] = + ddot_(&i__2, &a[i__ + i__ * a_dim1], lda, &a[i__ + i__ * a_dim1], lda); + i__2 = i__ - 1; + i__3 = *n - i__; + dgemv_((char *)"No transpose", &i__2, &i__3, &c_b7, &a[(i__ + 1) * a_dim1 + 1], lda, + &a[i__ + (i__ + 1) * a_dim1], lda, &aii, &a[i__ * a_dim1 + 1], &c__1, + (ftnlen)12); + } else { + dscal_(&i__, &aii, &a[i__ * a_dim1 + 1], &c__1); + } + } + } else { + i__1 = *n; + for (i__ = 1; i__ <= i__1; ++i__) { + aii = a[i__ + i__ * a_dim1]; + if (i__ < *n) { + i__2 = *n - i__ + 1; + a[i__ + i__ * a_dim1] = + ddot_(&i__2, &a[i__ + i__ * a_dim1], &c__1, &a[i__ + i__ * a_dim1], &c__1); + i__2 = *n - i__; + i__3 = i__ - 1; + dgemv_((char *)"Transpose", &i__2, &i__3, &c_b7, &a[i__ + 1 + a_dim1], lda, + &a[i__ + 1 + i__ * a_dim1], &c__1, &aii, &a[i__ + a_dim1], lda, (ftnlen)9); + } else { + dscal_(&i__, &aii, &a[i__ + a_dim1], lda); + } + } + } + return 0; +} +#ifdef __cplusplus +} +#endif diff --git a/lib/linalg/dlauum.cpp b/lib/linalg/dlauum.cpp new file mode 100644 index 0000000000..632bd4ba85 --- /dev/null +++ b/lib/linalg/dlauum.cpp @@ -0,0 +1,101 @@ +#ifdef __cplusplus +extern "C" { +#endif +#include "lmp_f2c.h" +static integer c__1 = 1; +static integer c_n1 = -1; +static doublereal c_b15 = 1.; +int dlauum_(char *uplo, integer *n, doublereal *a, integer *lda, integer *info, ftnlen uplo_len) +{ + integer a_dim1, a_offset, i__1, i__2, i__3, i__4; + integer i__, ib, nb; + extern int dgemm_(char *, char *, integer *, integer *, integer *, doublereal *, doublereal *, + integer *, doublereal *, integer *, doublereal *, doublereal *, integer *, + ftnlen, ftnlen); + extern logical lsame_(char *, char *, ftnlen, ftnlen); + extern int dtrmm_(char *, char *, char *, char *, integer *, integer *, doublereal *, + doublereal *, integer *, doublereal *, integer *, ftnlen, ftnlen, ftnlen, + ftnlen); + logical upper; + extern int dsyrk_(char *, char *, integer *, integer *, doublereal *, doublereal *, integer *, + doublereal *, doublereal *, integer *, ftnlen, ftnlen), + dlauu2_(char *, integer *, doublereal *, integer *, integer *, ftnlen), + xerbla_(char *, integer *, ftnlen); + extern integer ilaenv_(integer *, char *, char *, integer *, integer *, integer *, integer *, + ftnlen, ftnlen); + a_dim1 = *lda; + a_offset = 1 + a_dim1; + a -= a_offset; + *info = 0; + upper = lsame_(uplo, (char *)"U", (ftnlen)1, (ftnlen)1); + if (!upper && !lsame_(uplo, (char *)"L", (ftnlen)1, (ftnlen)1)) { + *info = -1; + } else if (*n < 0) { + *info = -2; + } else if (*lda < max(1, *n)) { + *info = -4; + } + if (*info != 0) { + i__1 = -(*info); + xerbla_((char *)"DLAUUM", &i__1, (ftnlen)6); + return 0; + } + if (*n == 0) { + return 0; + } + nb = ilaenv_(&c__1, (char *)"DLAUUM", uplo, n, &c_n1, &c_n1, &c_n1, (ftnlen)6, (ftnlen)1); + if (nb <= 1 || nb >= *n) { + dlauu2_(uplo, n, &a[a_offset], lda, info, (ftnlen)1); + } else { + if (upper) { + i__1 = *n; + i__2 = nb; + for (i__ = 1; i__2 < 0 ? i__ >= i__1 : i__ <= i__1; i__ += i__2) { + i__3 = nb, i__4 = *n - i__ + 1; + ib = min(i__3, i__4); + i__3 = i__ - 1; + dtrmm_((char *)"Right", (char *)"Upper", (char *)"Transpose", (char *)"Non-unit", &i__3, &ib, &c_b15, + &a[i__ + i__ * a_dim1], lda, &a[i__ * a_dim1 + 1], lda, (ftnlen)5, (ftnlen)5, + (ftnlen)9, (ftnlen)8); + dlauu2_((char *)"Upper", &ib, &a[i__ + i__ * a_dim1], lda, info, (ftnlen)5); + if (i__ + ib <= *n) { + i__3 = i__ - 1; + i__4 = *n - i__ - ib + 1; + dgemm_((char *)"No transpose", (char *)"Transpose", &i__3, &ib, &i__4, &c_b15, + &a[(i__ + ib) * a_dim1 + 1], lda, &a[i__ + (i__ + ib) * a_dim1], lda, + &c_b15, &a[i__ * a_dim1 + 1], lda, (ftnlen)12, (ftnlen)9); + i__3 = *n - i__ - ib + 1; + dsyrk_((char *)"Upper", (char *)"No transpose", &ib, &i__3, &c_b15, + &a[i__ + (i__ + ib) * a_dim1], lda, &c_b15, &a[i__ + i__ * a_dim1], lda, + (ftnlen)5, (ftnlen)12); + } + } + } else { + i__2 = *n; + i__1 = nb; + for (i__ = 1; i__1 < 0 ? i__ >= i__2 : i__ <= i__2; i__ += i__1) { + i__3 = nb, i__4 = *n - i__ + 1; + ib = min(i__3, i__4); + i__3 = i__ - 1; + dtrmm_((char *)"Left", (char *)"Lower", (char *)"Transpose", (char *)"Non-unit", &ib, &i__3, &c_b15, + &a[i__ + i__ * a_dim1], lda, &a[i__ + a_dim1], lda, (ftnlen)4, (ftnlen)5, + (ftnlen)9, (ftnlen)8); + dlauu2_((char *)"Lower", &ib, &a[i__ + i__ * a_dim1], lda, info, (ftnlen)5); + if (i__ + ib <= *n) { + i__3 = i__ - 1; + i__4 = *n - i__ - ib + 1; + dgemm_((char *)"Transpose", (char *)"No transpose", &ib, &i__3, &i__4, &c_b15, + &a[i__ + ib + i__ * a_dim1], lda, &a[i__ + ib + a_dim1], lda, &c_b15, + &a[i__ + a_dim1], lda, (ftnlen)9, (ftnlen)12); + i__3 = *n - i__ - ib + 1; + dsyrk_((char *)"Lower", (char *)"Transpose", &ib, &i__3, &c_b15, &a[i__ + ib + i__ * a_dim1], + lda, &c_b15, &a[i__ + i__ * a_dim1], lda, (ftnlen)5, (ftnlen)9); + } + } + } + } + return 0; +} +#ifdef __cplusplus +} +#endif diff --git a/lib/linalg/dpotri.cpp b/lib/linalg/dpotri.cpp new file mode 100644 index 0000000000..9c0a609e1b --- /dev/null +++ b/lib/linalg/dpotri.cpp @@ -0,0 +1,40 @@ +#ifdef __cplusplus +extern "C" { +#endif +#include "lmp_f2c.h" +int dpotri_(char *uplo, integer *n, doublereal *a, integer *lda, integer *info, ftnlen uplo_len) +{ + integer a_dim1, a_offset, i__1; + extern logical lsame_(char *, char *, ftnlen, ftnlen); + extern int xerbla_(char *, integer *, ftnlen), + dlauum_(char *, integer *, doublereal *, integer *, integer *, ftnlen), + dtrtri_(char *, char *, integer *, doublereal *, integer *, integer *, ftnlen, ftnlen); + a_dim1 = *lda; + a_offset = 1 + a_dim1; + a -= a_offset; + *info = 0; + if (!lsame_(uplo, (char *)"U", (ftnlen)1, (ftnlen)1) && !lsame_(uplo, (char *)"L", (ftnlen)1, (ftnlen)1)) { + *info = -1; + } else if (*n < 0) { + *info = -2; + } else if (*lda < max(1, *n)) { + *info = -4; + } + if (*info != 0) { + i__1 = -(*info); + xerbla_((char *)"DPOTRI", &i__1, (ftnlen)6); + return 0; + } + if (*n == 0) { + return 0; + } + dtrtri_(uplo, (char *)"Non-unit", n, &a[a_offset], lda, info, (ftnlen)1, (ftnlen)8); + if (*info > 0) { + return 0; + } + dlauum_(uplo, n, &a[a_offset], lda, info, (ftnlen)1); + return 0; +} +#ifdef __cplusplus +} +#endif From b16b683cb4a0de14116cbc09525e2b701ef4ba51 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 18 Sep 2024 19:26:00 -0400 Subject: [PATCH 207/314] replace calls to GSL with calls to LAPACK --- src/RHEO/compute_rheo_kernel.cpp | 74 +++++++++++++++++++------------- src/RHEO/compute_rheo_kernel.h | 4 +- 2 files changed, 46 insertions(+), 32 deletions(-) diff --git a/src/RHEO/compute_rheo_kernel.cpp b/src/RHEO/compute_rheo_kernel.cpp index dd05901b32..329e955a32 100644 --- a/src/RHEO/compute_rheo_kernel.cpp +++ b/src/RHEO/compute_rheo_kernel.cpp @@ -37,10 +37,6 @@ #include "utils.h" #include -#include -#include -#include -#include using namespace LAMMPS_NS; using namespace RHEO_NS; @@ -50,6 +46,13 @@ using namespace MathExtra; // max value of Mdim 1 + dim + dim * (dim + 1) / 2 with dim = 3 static constexpr int MAX_MDIM = 12; +// declare LAPACK functions + +extern "C" { + void dpotrf2_(const char *uplo, const int *n, double *a, const int *lda, int *info); + void dpotri_(const char *uplo, const int *n, double *a, const int *lda, int *info); +} + /* ---------------------------------------------------------------------- */ ComputeRHEOKernel::ComputeRHEOKernel(LAMMPS *lmp, int narg, char **arg) : @@ -89,7 +92,7 @@ ComputeRHEOKernel::ComputeRHEOKernel(LAMMPS *lmp, int narg, char **arg) : comm_forward_save = comm_forward; corrections_calculated = 0; - gsl_error_flag = 0; + lapack_error_flag = 0; } /* ---------------------------------------------------------------------- */ @@ -156,9 +159,9 @@ void ComputeRHEOKernel::init_list(int /*id*/, NeighList *ptr) int ComputeRHEOKernel::check_corrections(int i) { - // Skip if there were gsl errors for this atom - if (gsl_error_flag) - if (gsl_error_tags.find(atom->tag[i]) != gsl_error_tags.end()) return 0; + // Skip if there were lapack errors for this atom + if (lapack_error_flag) + if (lapack_error_tags.find(atom->tag[i]) != lapack_error_tags.end()) return 0; // Skip if undercoordinated if (coordination[i] < zmin) return 0; @@ -558,19 +561,15 @@ void ComputeRHEOKernel::calc_dw_rk2(int i, double delx, double dely, double delz void ComputeRHEOKernel::compute_peratom() { - gsl_error_flag = 0; - gsl_error_tags.clear(); + lapack_error_flag = 0; + lapack_error_tags.clear(); if (kernel_style == QUINTIC) return; corrections_calculated = 1; - int i, j, ii, jj, inum, jnum, a, b, gsl_error; + int i, j, ii, jj, inum, jnum, a, b, lapack_error; double xtmp, ytmp, ztmp, r, rsq, w, vj, rhoj; double dx[3]; - gsl_matrix_view gM; - - // Turn off GSL error handler, revert RK to Quintic when insufficient neighbors - gsl_set_error_handler_off(); double **x = atom->x; int *type = atom->type; @@ -633,7 +632,7 @@ void ComputeRHEOKernel::compute_peratom() } } else if (correction_order > 0) { - // Moment matrix M and polynomial basis vector cut (1d for gsl compatibility) + // Moment matrix M and polynomial basis vector cut (1d for LAPACK compatibility) double H[MAX_MDIM], M[MAX_MDIM * MAX_MDIM]; for (ii = 0; ii < inum; ii++) { @@ -647,7 +646,9 @@ void ComputeRHEOKernel::compute_peratom() // Zero upper-triangle M and cut (will be symmetric): for (a = 0; a < Mdim; a++) { - for (b = a; b < Mdim; b++) { M[a * Mdim + b] = 0; } + for (b = a; b < Mdim; b++) { + M[a * Mdim + b] = 0; + } } for (jj = 0; jj < jnum; jj++) { @@ -700,37 +701,50 @@ void ComputeRHEOKernel::compute_peratom() // Populate the upper triangle for (a = 0; a < Mdim; a++) { - for (b = a; b < Mdim; b++) { M[a * Mdim + b] += H[a] * H[b] * w * vj; } + for (b = a; b < Mdim; b++) { + M[a * Mdim + b] += H[a] * H[b] * w * vj; + } } } } // Populate the lower triangle from the symmetric entries of M: for (a = 0; a < Mdim; a++) { - for (b = a; b < Mdim; b++) { M[b * Mdim + a] = M[a * Mdim + b]; } + for (b = a; b < Mdim; b++) { + M[b * Mdim + a] = M[a * Mdim + b]; + } } // Skip if undercoordinated if (coordination[i] < zmin) continue; - // Use gsl to get Minv, use Cholesky decomposition since the + // Use LAPACK to get Minv, use Cholesky decomposition since the // polynomials are independent, M is symmetrix & positive-definite - gM = gsl_matrix_view_array(M, Mdim, Mdim); - gsl_error = gsl_linalg_cholesky_decomp1(&gM.matrix); + const char uplo = 'U'; + dpotrf2_(&uplo, &Mdim, M, &Mdim, &lapack_error); - if (gsl_error) { - //Revert to uncorrected SPH for this particle - gsl_error_flag = 1; - gsl_error_tags.insert(tag[i]); + if (lapack_error) { + // Revert to uncorrected SPH for this particle + lapack_error_flag = 1; + lapack_error_tags.insert(tag[i]); - //check if not positive-definite - if (gsl_error != GSL_EDOM) - error->warning(FLERR, "Failed decomposition in rheo/kernel, gsl_error = {}", gsl_error); + // check if not positive-definite + if (lapack_error > 0) + error->warning(FLERR, "Failed DPOTRF2 decomposition in rheo/kernel, info = {}", + lapack_error); continue; } - gsl_linalg_cholesky_invert(&gM.matrix); //M is now M^-1 + // M is now M^-1 + dpotri_(&uplo, &Mdim, M, &Mdim, &lapack_error); + + // make result matrix symmetric + for (int i = 0; i < Mdim; ++i) { + for (int j = i+1; j < Mdim; ++j) { + M[i * Mdim + j] = M[j * Mdim + i]; + } + } // Correction coefficients are columns of M^-1 multiplied by an appropriate coefficient // Solve the linear system several times to get coefficientns diff --git a/src/RHEO/compute_rheo_kernel.h b/src/RHEO/compute_rheo_kernel.h index 20516255be..8b70509e6a 100644 --- a/src/RHEO/compute_rheo_kernel.h +++ b/src/RHEO/compute_rheo_kernel.h @@ -53,8 +53,8 @@ class ComputeRHEOKernel : public Compute { private: int comm_stage, comm_forward_save; int interface_flag; - int gsl_error_flag; - std::unordered_set gsl_error_tags; + int lapack_error_flag; + std::unordered_set lapack_error_tags; int corrections_calculated; int kernel_style, zmin, dim, Mdim, ncor; From 1ac9f0801cf386a9433999a8c991e818cd868451 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 18 Sep 2024 19:55:59 -0400 Subject: [PATCH 208/314] update build support for using LAPACK with RHEO instead of GSL --- cmake/CMakeLists.txt | 4 ++-- cmake/Modules/Packages/RHEO.cmake | 2 -- cmake/presets/mingw-cross.cmake | 1 + cmake/presets/most.cmake | 1 + cmake/presets/windows.cmake | 1 + lib/rheo/Makefile.lammps | 17 ++++------------- lib/rheo/Makefile.lammps.empty | 5 +++++ lib/rheo/Makefile.lammps.installed | 5 +++++ lib/rheo/Makefile.lammps.linalg | 5 +++++ lib/rheo/README | 12 +++++------- 10 files changed, 29 insertions(+), 24 deletions(-) delete mode 100644 cmake/Modules/Packages/RHEO.cmake create mode 100644 lib/rheo/Makefile.lammps.empty create mode 100644 lib/rheo/Makefile.lammps.installed create mode 100644 lib/rheo/Makefile.lammps.linalg diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index c68a925324..1bd387b5b9 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -497,7 +497,7 @@ if((CMAKE_CXX_COMPILER_ID STREQUAL "Intel") AND (CMAKE_CXX_STANDARD GREATER_EQUA PROPERTIES COMPILE_OPTIONS "-std=c++14") endif() -if(PKG_ATC OR PKG_AWPMD OR PKG_ML-QUIP OR PKG_ML-POD OR PKG_ELECTRODE OR BUILD_TOOLS) +if(PKG_ATC OR PKG_AWPMD OR PKG_ML-QUIP OR PKG_ML-POD OR PKG_ELECTRODE OR PKG_RHEO OR BUILD_TOOLS) enable_language(C) if (NOT USE_INTERNAL_LINALG) find_package(LAPACK) @@ -572,7 +572,7 @@ else() endif() foreach(PKG_WITH_INCL KSPACE PYTHON ML-IAP VORONOI COLVARS ML-HDNNP MDI MOLFILE NETCDF - PLUMED QMMM ML-QUIP SCAFACOS MACHDYN VTK KIM COMPRESS ML-PACE LEPTON RHEO EXTRA-COMMAND) + PLUMED QMMM ML-QUIP SCAFACOS MACHDYN VTK KIM COMPRESS ML-PACE LEPTON EXTRA-COMMAND) if(PKG_${PKG_WITH_INCL}) include(Packages/${PKG_WITH_INCL}) endif() diff --git a/cmake/Modules/Packages/RHEO.cmake b/cmake/Modules/Packages/RHEO.cmake deleted file mode 100644 index 7639acd8bc..0000000000 --- a/cmake/Modules/Packages/RHEO.cmake +++ /dev/null @@ -1,2 +0,0 @@ -find_package(GSL 2.6 REQUIRED) -target_link_libraries(lammps PRIVATE GSL::gsl) diff --git a/cmake/presets/mingw-cross.cmake b/cmake/presets/mingw-cross.cmake index 100ce13632..413744b078 100644 --- a/cmake/presets/mingw-cross.cmake +++ b/cmake/presets/mingw-cross.cmake @@ -67,6 +67,7 @@ set(WIN_PACKAGES REACTION REAXFF REPLICA + RHEO RIGID SHOCK SMTBQ diff --git a/cmake/presets/most.cmake b/cmake/presets/most.cmake index d01642f94d..05282eebdd 100644 --- a/cmake/presets/most.cmake +++ b/cmake/presets/most.cmake @@ -60,6 +60,7 @@ set(ALL_PACKAGES REACTION REAXFF REPLICA + RHEO RIGID SHOCK SPH diff --git a/cmake/presets/windows.cmake b/cmake/presets/windows.cmake index 403d40efa4..71241c559c 100644 --- a/cmake/presets/windows.cmake +++ b/cmake/presets/windows.cmake @@ -60,6 +60,7 @@ set(WIN_PACKAGES REACTION REAXFF REPLICA + RHEO RIGID SHOCK SMTBQ diff --git a/lib/rheo/Makefile.lammps b/lib/rheo/Makefile.lammps index ec58740370..5785f8978b 100644 --- a/lib/rheo/Makefile.lammps +++ b/lib/rheo/Makefile.lammps @@ -1,14 +1,5 @@ -# Settings that the LAMMPS build will import when this package is installed +# Settings that the LAMMPS build will import when this package library is used -ifeq ($(strip $(shell pkg-config --version)),) - # manual configuration w/o pkg-config/pkgconf - # change this to -I/path/to/your/lib/gsl/include/ - rheo_SYSINC = -I../../lib/rheo/gsl/include/ - - # change this to -L/path/to/your/lib/gsl/lib/ - rheo_SYSLIB = -L../../lib/rheo/gsl/lib/ -lgsl -lgslcblas -else - # autodetect GSL settings from pkg-config/pkgconf - rheo_SYSINC = $(shell pkg-config --cflags gsl) - rheo_SYSLIB = $(shell pkg-config --libs gsl) -endif +rheo_SYSINC = +rheo_SYSLIB = -llinalg +rheo_SYSPATH = -L../../lib/linalg$(LIBOBJDIR) diff --git a/lib/rheo/Makefile.lammps.empty b/lib/rheo/Makefile.lammps.empty new file mode 100644 index 0000000000..f71390299c --- /dev/null +++ b/lib/rheo/Makefile.lammps.empty @@ -0,0 +1,5 @@ +# Settings that the LAMMPS build will import when this package library is used + +rheo_SYSINC = +rheo_SYSLIB = +rheo_SYSPATH = diff --git a/lib/rheo/Makefile.lammps.installed b/lib/rheo/Makefile.lammps.installed new file mode 100644 index 0000000000..8900470077 --- /dev/null +++ b/lib/rheo/Makefile.lammps.installed @@ -0,0 +1,5 @@ +# Settings that the LAMMPS build will import when this package library is used + +rheo_SYSINC = +rheo_SYSLIB = -lblas -llapack +rheo_SYSPATH = diff --git a/lib/rheo/Makefile.lammps.linalg b/lib/rheo/Makefile.lammps.linalg new file mode 100644 index 0000000000..5785f8978b --- /dev/null +++ b/lib/rheo/Makefile.lammps.linalg @@ -0,0 +1,5 @@ +# Settings that the LAMMPS build will import when this package library is used + +rheo_SYSINC = +rheo_SYSLIB = -llinalg +rheo_SYSPATH = -L../../lib/linalg$(LIBOBJDIR) diff --git a/lib/rheo/README b/lib/rheo/README index ae421b6e80..fe082797f1 100644 --- a/lib/rheo/README +++ b/lib/rheo/README @@ -1,7 +1,5 @@ -This directory has a Makefile.lammps file with settings that allows LAMMPS to -dynamically link to the GSL library. This is required to use the RHEO package -in a LAMMPS input script. If you have the pkg-config command available, it -will automatically import the GSL settings. Otherwise they will have to be -added manually. - -See the header of Makefile.lammps for more info. +This directory has multiple Makefile.lammps variant files with settings that +allows LAMMPS to link with a BLAS/LAPACK or compatible library or the bundled +linalg library (which is subset of BLAS/LAPACK). Copy the suitable file +to Makefile.lammps and edit, if needed. +This is required to use the RHEO package in a LAMMPS input script. From d909b205c72115345f301fdbb22f489bd690379e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 18 Sep 2024 20:14:43 -0400 Subject: [PATCH 209/314] update docs for building the RHEO package --- doc/src/Build_extras.rst | 33 +++++++++++++++++++++------------ 1 file changed, 21 insertions(+), 12 deletions(-) diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index ac7edc7678..6ce917339b 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -2251,28 +2251,37 @@ verified to work in February 2020 with Quantum Espresso versions 6.3 to RHEO package ------------ -To build with this package you must have the `GNU Scientific Library -(GSL) ` installed in locations that -are accessible in your environment. The GSL library should be at least -version 2.7. +This package depends on the BPM package. .. tabs:: .. tab:: CMake build - If CMake cannot find the GSL library or include files, you can set: - .. code-block:: bash - -D GSL_ROOT_DIR=path # path to root of GSL installation + -D PKG_RHEO=yes # enable the package itself + -D PKG_BPM=yes # the RHEO package requires BPM + -D USE_INTERNAL_LINALG=value # + + Features in the RHEO package are dependent on code in the BPM + package so the latter one *must* be enabled. + + The RHEO package also requires LAPACK (and BLAS) and CMake + can identify their locations and pass that info to the RHEO + build script. But on some systems this may cause problems when + linking or the dependency is not desired. Try enabling + ``USE_INTERNAL_LINALG`` in those cases to use the bundled linear + algebra library and work around the limitations. .. tab:: Traditional make - LAMMPS will try to auto-detect the GSL compiler and linker flags - from the corresponding ``pkg-config`` file (``gsl.pc``), otherwise - you can edit the file ``lib/rheo/Makefile.lammps`` - to specify the paths and library names where indicated by comments. - This must be done **before** the package is installed. + The RHEO package also requires LAPACK (and BLAS) which can be + either a system provided library or the bundled "linalg" library + which is a subset of LAPACK. For that, one of the provided + ``Makefile.lammps.`` files needs to be copied to + ``Makefile.lammps`` and edited as needed. The default file + uses the bundled "linalg" library, which can be built with + ``make lib-linalg args='-m serial'``. ---------- From 42bcc43ece9a6bed656a3c7ce0ac0144f692fdf3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 18 Sep 2024 20:22:17 -0400 Subject: [PATCH 210/314] add missing line in Install.sh file --- src/RHEO/Install.sh | 1 + 1 file changed, 1 insertion(+) diff --git a/src/RHEO/Install.sh b/src/RHEO/Install.sh index e34ca3a555..07a439f44b 100644 --- a/src/RHEO/Install.sh +++ b/src/RHEO/Install.sh @@ -47,6 +47,7 @@ if (test $1 = 1) then sed -i -e 's/[^ \t]*rheo[^ \t]* //' ../Makefile.package sed -i -e 's|^PKG_SYSINC =[ \t]*|&$(rheo_SYSINC) |' ../Makefile.package sed -i -e 's|^PKG_SYSLIB =[ \t]*|&$(rheo_SYSLIB) |' ../Makefile.package + sed -i -e 's|^PKG_SYSPATH =[ \t]*|&$(rheo_SYSPATH) |' ../Makefile.package fi if (test -e ../Makefile.package.settings) then From bf469b347e175e9977fc261268cd1630a9664a16 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 18 Sep 2024 20:51:12 -0400 Subject: [PATCH 211/314] add missing override --- src/EXTRA-MOLECULE/bond_harmonic_shift.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/EXTRA-MOLECULE/bond_harmonic_shift.h b/src/EXTRA-MOLECULE/bond_harmonic_shift.h index 68afc57bf7..425351d1b3 100644 --- a/src/EXTRA-MOLECULE/bond_harmonic_shift.h +++ b/src/EXTRA-MOLECULE/bond_harmonic_shift.h @@ -36,7 +36,7 @@ class BondHarmonicShift : public Bond { void write_data(FILE *) override; double single(int, double, int, int, double &) override; void born_matrix(int, double, int, int, double &, double &) override; - void *extract(const char *, int &); + void *extract(const char *, int &) override; protected: double *k, *r0, *r1; From 4eb1b1f60678f5fd93a201e30967824a02b3fc86 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 18 Sep 2024 23:14:27 -0400 Subject: [PATCH 212/314] clarify docs --- doc/src/Build_extras.rst | 27 ++++++++++++++------------- 1 file changed, 14 insertions(+), 13 deletions(-) diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index 6ce917339b..8465bea829 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -2261,27 +2261,28 @@ This package depends on the BPM package. -D PKG_RHEO=yes # enable the package itself -D PKG_BPM=yes # the RHEO package requires BPM - -D USE_INTERNAL_LINALG=value # + -D USE_INTERNAL_LINALG=value # prefer internal LAPACK if true - Features in the RHEO package are dependent on code in the BPM - package so the latter one *must* be enabled. + Some features in the RHEO package are dependent on code in the BPM + package so the latter one *must* be enabled as well. The RHEO package also requires LAPACK (and BLAS) and CMake can identify their locations and pass that info to the RHEO build script. But on some systems this may cause problems when - linking or the dependency is not desired. Try enabling - ``USE_INTERNAL_LINALG`` in those cases to use the bundled linear - algebra library and work around the limitations. + linking or the dependency is not desired. By using the setting + ``-D USE_INTERNAL_LINALG=yes`` when running the CMake + configuration, you will select compiling and linking the bundled + linear algebra library and work around the limitations. .. tab:: Traditional make - The RHEO package also requires LAPACK (and BLAS) which can be - either a system provided library or the bundled "linalg" library - which is a subset of LAPACK. For that, one of the provided - ``Makefile.lammps.`` files needs to be copied to - ``Makefile.lammps`` and edited as needed. The default file - uses the bundled "linalg" library, which can be built with - ``make lib-linalg args='-m serial'``. + The RHEO package requires LAPACK (and BLAS) which can be either + a system provided library or the bundled "linalg" library. This + is a subset of LAPACK translated to C++. For that, one of the + provided ``Makefile.lammps.`` files needs to be copied + to ``Makefile.lammps`` and edited as needed. The default file + uses the bundled "linalg" library, which can be built by + ``make lib-linalg args='-m serial'`` in the ``src`` folder. ---------- From d23b8aa17f9d4ca99432e6743ca506af25ec16a1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 18 Sep 2024 23:29:49 -0400 Subject: [PATCH 213/314] try to work around macOS issue --- src/RHEO/compute_rheo_kernel.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/RHEO/compute_rheo_kernel.cpp b/src/RHEO/compute_rheo_kernel.cpp index 329e955a32..453f2b9028 100644 --- a/src/RHEO/compute_rheo_kernel.cpp +++ b/src/RHEO/compute_rheo_kernel.cpp @@ -49,7 +49,7 @@ static constexpr int MAX_MDIM = 12; // declare LAPACK functions extern "C" { - void dpotrf2_(const char *uplo, const int *n, double *a, const int *lda, int *info); + void dpotrf_(const char *uplo, const int *n, double *a, const int *lda, int *info); void dpotri_(const char *uplo, const int *n, double *a, const int *lda, int *info); } @@ -721,7 +721,7 @@ void ComputeRHEOKernel::compute_peratom() // Use LAPACK to get Minv, use Cholesky decomposition since the // polynomials are independent, M is symmetrix & positive-definite const char uplo = 'U'; - dpotrf2_(&uplo, &Mdim, M, &Mdim, &lapack_error); + dpotrf_(&uplo, &Mdim, M, &Mdim, &lapack_error); if (lapack_error) { // Revert to uncorrected SPH for this particle From 3d2a344dd5e69cf9b376704994fadcb1c0fdc86e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 19 Sep 2024 03:36:09 -0400 Subject: [PATCH 214/314] we no longer need to install GSL for workflows with RHEO --- .github/workflows/check-vla.yml | 2 +- .github/workflows/full-regression.yml | 3 ++- .github/workflows/quick-regression.yml | 3 ++- .github/workflows/unittest-linux.yml | 2 +- 4 files changed, 6 insertions(+), 4 deletions(-) diff --git a/.github/workflows/check-vla.yml b/.github/workflows/check-vla.yml index 26f23cc33f..ab89018a3d 100644 --- a/.github/workflows/check-vla.yml +++ b/.github/workflows/check-vla.yml @@ -27,9 +27,9 @@ jobs: - name: Install extra packages run: | + sudo apt-get update sudo apt-get install -y ccache \ libeigen3-dev \ - libgsl-dev \ libcurl4-openssl-dev \ mold \ mpi-default-bin \ diff --git a/.github/workflows/full-regression.yml b/.github/workflows/full-regression.yml index 73e1803bb6..a6b5353b9b 100644 --- a/.github/workflows/full-regression.yml +++ b/.github/workflows/full-regression.yml @@ -30,8 +30,9 @@ jobs: - name: Install extra packages run: | + sudo apt-get update sudo apt-get install -y ccache ninja-build libeigen3-dev \ - libgsl-dev libcurl4-openssl-dev python3-dev \ + libcurl4-openssl-dev python3-dev \ mpi-default-bin mpi-default-dev - name: Create Build Environment diff --git a/.github/workflows/quick-regression.yml b/.github/workflows/quick-regression.yml index 6174d57ec2..88794bfa0a 100644 --- a/.github/workflows/quick-regression.yml +++ b/.github/workflows/quick-regression.yml @@ -34,8 +34,9 @@ jobs: - name: Install extra packages run: | + sudo apt-get update sudo apt-get install -y ccache ninja-build libeigen3-dev \ - libgsl-dev libcurl4-openssl-dev python3-dev \ + libcurl4-openssl-dev python3-dev \ mpi-default-bin mpi-default-dev - name: Create Build Environment diff --git a/.github/workflows/unittest-linux.yml b/.github/workflows/unittest-linux.yml index dcf495ccc0..ce98fcea35 100644 --- a/.github/workflows/unittest-linux.yml +++ b/.github/workflows/unittest-linux.yml @@ -31,9 +31,9 @@ jobs: - name: Install extra packages run: | + sudo apt-get update sudo apt-get install -y ccache \ libeigen3-dev \ - libgsl-dev \ libcurl4-openssl-dev \ mold \ ninja-build \ From b1eefe71c786fda4369e2489c83468d3cc3e25d0 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 19 Sep 2024 04:53:04 -0400 Subject: [PATCH 215/314] add extract() method to bond style harmonic/shift/cut --- doc/src/fix_adapt.rst | 40 ++++++++++--------- .../bond_harmonic_shift_cut.cpp | 13 ++++++ src/EXTRA-MOLECULE/bond_harmonic_shift_cut.h | 1 + 3 files changed, 35 insertions(+), 19 deletions(-) diff --git a/doc/src/fix_adapt.rst b/doc/src/fix_adapt.rst index 1943798160..7ed2e02db2 100644 --- a/doc/src/fix_adapt.rst +++ b/doc/src/fix_adapt.rst @@ -322,25 +322,27 @@ all types from 1 to :math:`N`. A leading asterisk means all types from If :doc:`bond_style hybrid ` is used, *bstyle* should be a sub-style name. The bond styles that currently work with fix adapt are: -+---------------------------------------------------+------------+------------+ -| :doc:`class2 ` | r0 | type bonds | -+---------------------------------------------------+------------+------------+ -| :doc:`fene ` | k,r0 | type bonds | -+---------------------------------------------------+------------+------------+ -| :doc:`fene/nm ` | k,r0 | type bonds | -+---------------------------------------------------+------------+------------+ -| :doc:`gromos ` | k,r0 | type bonds | -+---------------------------------------------------+------------+------------+ -| :doc:`harmonic ` | k,r0 | type bonds | -+---------------------------------------------------+------------+------------+ -| :doc:`harmonic/shift ` | k,r0,r1 | type bonds | -+---------------------------------------------------+------------+------------+ -| :doc:`harmonic/restrain ` | k | type bonds | -+---------------------------------------------------+------------+------------+ -| :doc:`morse ` | r0 | type bonds | -+---------------------------------------------------+------------+------------+ -| :doc:`nonlinear ` | epsilon,r0 | type bonds | -+---------------------------------------------------+------------+------------+ ++-----------------------------------------------------+------------+------------+ +| :doc:`class2 ` | r0 | type bonds | ++-----------------------------------------------------+------------+------------+ +| :doc:`fene ` | k,r0 | type bonds | ++-----------------------------------------------------+------------+------------+ +| :doc:`fene/nm ` | k,r0 | type bonds | ++-----------------------------------------------------+------------+------------+ +| :doc:`gromos ` | k,r0 | type bonds | ++-----------------------------------------------------+------------+------------+ +| :doc:`harmonic ` | k,r0 | type bonds | ++-----------------------------------------------------+------------+------------+ +| :doc:`harmonic/shift ` | k,r0,r1 | type bonds | ++-----------------------------------------------------+------------+------------+ +| :doc:`harmonic/shift/cut ` | k,r0,r1 | type bonds | ++-----------------------------------------------------+------------+------------+ +| :doc:`harmonic/restrain ` | k | type bonds | ++-----------------------------------------------------+------------+------------+ +| :doc:`morse ` | r0 | type bonds | ++-----------------------------------------------------+------------+------------+ +| :doc:`nonlinear ` | epsilon,r0 | type bonds | ++-----------------------------------------------------+------------+------------+ ---------- diff --git a/src/EXTRA-MOLECULE/bond_harmonic_shift_cut.cpp b/src/EXTRA-MOLECULE/bond_harmonic_shift_cut.cpp index ebcfdb0258..7e2212b899 100644 --- a/src/EXTRA-MOLECULE/bond_harmonic_shift_cut.cpp +++ b/src/EXTRA-MOLECULE/bond_harmonic_shift_cut.cpp @@ -238,3 +238,16 @@ void BondHarmonicShiftCut::born_matrix(int type, double rsq, int /*i*/, int /*j* du2 = 2 * k[type]; if (r > 0.0) du = du2 * dr; } + +/* ---------------------------------------------------------------------- + return ptr to internal members upon request +------------------------------------------------------------------------ */ + +void *BondHarmonicShiftCut::extract(const char *str, int &dim) +{ + dim = 1; + if (strcmp(str, "k") == 0) return (void *) k; + if (strcmp(str, "r0") == 0) return (void *) r0; + if (strcmp(str, "r1") == 0) return (void *) r1; + return nullptr; +} diff --git a/src/EXTRA-MOLECULE/bond_harmonic_shift_cut.h b/src/EXTRA-MOLECULE/bond_harmonic_shift_cut.h index 09d6ab5330..5c7f7fca05 100644 --- a/src/EXTRA-MOLECULE/bond_harmonic_shift_cut.h +++ b/src/EXTRA-MOLECULE/bond_harmonic_shift_cut.h @@ -36,6 +36,7 @@ class BondHarmonicShiftCut : public Bond { void write_data(FILE *) override; double single(int, double, int, int, double &) override; void born_matrix(int, double, int, int, double &, double &) override; + void *extract(const char *, int &) override; protected: double *k, *r0, *r1; From 586e6bb410dc319d3f2b196994947a63ccefffbb Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 19 Sep 2024 04:55:49 -0400 Subject: [PATCH 216/314] must run apt-get update before installing packages to avoid failures --- .github/workflows/check-vla.yml | 1 + .github/workflows/full-regression.yml | 1 + .github/workflows/quick-regression.yml | 1 + .github/workflows/unittest-linux.yml | 1 + 4 files changed, 4 insertions(+) diff --git a/.github/workflows/check-vla.yml b/.github/workflows/check-vla.yml index 26f23cc33f..e4eb77e53e 100644 --- a/.github/workflows/check-vla.yml +++ b/.github/workflows/check-vla.yml @@ -27,6 +27,7 @@ jobs: - name: Install extra packages run: | + sudo apt-get update sudo apt-get install -y ccache \ libeigen3-dev \ libgsl-dev \ diff --git a/.github/workflows/full-regression.yml b/.github/workflows/full-regression.yml index 73e1803bb6..52baa32463 100644 --- a/.github/workflows/full-regression.yml +++ b/.github/workflows/full-regression.yml @@ -30,6 +30,7 @@ jobs: - name: Install extra packages run: | + sudo apt-get update sudo apt-get install -y ccache ninja-build libeigen3-dev \ libgsl-dev libcurl4-openssl-dev python3-dev \ mpi-default-bin mpi-default-dev diff --git a/.github/workflows/quick-regression.yml b/.github/workflows/quick-regression.yml index 6174d57ec2..92b0890cb2 100644 --- a/.github/workflows/quick-regression.yml +++ b/.github/workflows/quick-regression.yml @@ -34,6 +34,7 @@ jobs: - name: Install extra packages run: | + sudo apt-get update sudo apt-get install -y ccache ninja-build libeigen3-dev \ libgsl-dev libcurl4-openssl-dev python3-dev \ mpi-default-bin mpi-default-dev diff --git a/.github/workflows/unittest-linux.yml b/.github/workflows/unittest-linux.yml index dcf495ccc0..3740421cd8 100644 --- a/.github/workflows/unittest-linux.yml +++ b/.github/workflows/unittest-linux.yml @@ -31,6 +31,7 @@ jobs: - name: Install extra packages run: | + sudo apt-get update sudo apt-get install -y ccache \ libeigen3-dev \ libgsl-dev \ From 6f10648d5f9de9e116deaf1659d0a4e71f6ca25f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 19 Sep 2024 05:03:37 -0400 Subject: [PATCH 217/314] update unit test --- unittest/force-styles/tests/bond-harmonic_shift_cut.yaml | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/unittest/force-styles/tests/bond-harmonic_shift_cut.yaml b/unittest/force-styles/tests/bond-harmonic_shift_cut.yaml index 9406206497..ac451dbf9e 100644 --- a/unittest/force-styles/tests/bond-harmonic_shift_cut.yaml +++ b/unittest/force-styles/tests/bond-harmonic_shift_cut.yaml @@ -16,7 +16,10 @@ bond_coeff: ! | 4 650.0 1.2 0.2 5 450.0 1.0 0.0 equilibrium: 5 1.5 1.1 1.3 1.2 1 -extract: ! "" +extract: ! | + k 1 + r0 1 + r1 1 natoms: 29 init_energy: 0 init_stress: ! |2- From 11838801d6702e03039c9989772ceb49a1a5b4b1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 19 Sep 2024 07:21:15 -0400 Subject: [PATCH 218/314] add extract() function to angle style cosine/squared --- doc/src/fix_adapt.rst | 12 +++++++----- src/MOLECULE/angle_cosine_squared.cpp | 12 ++++++++++++ src/MOLECULE/angle_cosine_squared.h | 1 + .../force-styles/tests/angle-cosine_squared.yaml | 4 +++- 4 files changed, 23 insertions(+), 6 deletions(-) diff --git a/doc/src/fix_adapt.rst b/doc/src/fix_adapt.rst index 7ed2e02db2..29eea87e64 100644 --- a/doc/src/fix_adapt.rst +++ b/doc/src/fix_adapt.rst @@ -365,11 +365,13 @@ all types from 1 to :math:`N`. A leading asterisk means all types from If :doc:`angle_style hybrid ` is used, *astyle* should be a sub-style name. The angle styles that currently work with fix adapt are: -+------------------------------------+----------+-------------+ -| :doc:`harmonic ` | k,theta0 | type angles | -+------------------------------------+----------+-------------+ -| :doc:`cosine ` | k | type angles | -+------------------------------------+----------+-------------+ ++-----------------------------------------------+----------+-------------+ +| :doc:`harmonic ` | k,theta0 | type angles | ++-----------------------------------------------+----------+-------------+ +| :doc:`cosine ` | k | type angles | ++-----------------------------------------------+----------+-------------+ +| :doc:`cosine/squared ` | k,theta0 | type angles | ++-----------------------------------------------+----------+-------------+ Note that internally, theta0 is stored in radians, so the variable this fix uses to reset theta0 needs to generate values in radians. diff --git a/src/MOLECULE/angle_cosine_squared.cpp b/src/MOLECULE/angle_cosine_squared.cpp index c6a9f50e66..0ce9d4a064 100644 --- a/src/MOLECULE/angle_cosine_squared.cpp +++ b/src/MOLECULE/angle_cosine_squared.cpp @@ -291,3 +291,15 @@ void AngleCosineSquared::born_matrix(int type, int i1, int i2, int i3, double &d du2 = 2 * k[type]; du = du2 * dcostheta; } + +/* ---------------------------------------------------------------------- + return ptr to internal members upon request +------------------------------------------------------------------------ */ + +void *AngleCosineSquared::extract(const char *str, int &dim) +{ + dim = 1; + if (strcmp(str, "k") == 0) return (void *) k; + if (strcmp(str, "theta0") == 0) return (void *) theta0; + return nullptr; +} diff --git a/src/MOLECULE/angle_cosine_squared.h b/src/MOLECULE/angle_cosine_squared.h index 48cd50ce02..8d01b55ace 100644 --- a/src/MOLECULE/angle_cosine_squared.h +++ b/src/MOLECULE/angle_cosine_squared.h @@ -36,6 +36,7 @@ class AngleCosineSquared : public Angle { void write_data(FILE *) override; double single(int, int, int, int) override; void born_matrix(int type, int i1, int i2, int i3, double &du, double &du2) override; + void *extract(const char *, int &) override; protected: double *k, *theta0; diff --git a/unittest/force-styles/tests/angle-cosine_squared.yaml b/unittest/force-styles/tests/angle-cosine_squared.yaml index 9f3ceef385..472f1e57e0 100644 --- a/unittest/force-styles/tests/angle-cosine_squared.yaml +++ b/unittest/force-styles/tests/angle-cosine_squared.yaml @@ -16,7 +16,9 @@ angle_coeff: ! | 3 50.0 120.0 4 100.0 108.5 equilibrium: 4 1.9216075064457567 1.9373154697137058 2.0943951023931953 1.8936822384138476 -extract: ! "" +extract: | + k 1 + theta0 1 natoms: 29 init_energy: 36.01162448576962 init_stress: ! |2- From 5e15eb69491f4983ea1c20e51334c82e2f93a7cc Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 20 Sep 2024 00:17:06 -0400 Subject: [PATCH 219/314] add lammps_expand() method and make available in python --- python/lammps/core.py | 25 ++++++++++++++++++++++++ src/library.cpp | 45 +++++++++++++++++++++++++++++++++++++++++++ src/library.h | 2 ++ 3 files changed, 72 insertions(+) diff --git a/python/lammps/core.py b/python/lammps/core.py index 249b4719e0..508148594e 100644 --- a/python/lammps/core.py +++ b/python/lammps/core.py @@ -178,6 +178,9 @@ class lammps(object): self.lib.lammps_error.argtypes = [c_void_p, c_int, c_char_p] + self.lib.lammps_expand.argtypes = [c_void_p, c_char_p] + self.lib.lammps_expand.restype = c_char_p + self.lib.lammps_file.argtypes = [c_void_p, c_char_p] self.lib.lammps_file.restype = None @@ -613,6 +616,28 @@ class lammps(object): # ------------------------------------------------------------------------- + def expand(self,line): + """Expand a single LAMMPS string like an input line + + This is a wrapper around the :cpp:func:`lammps_expand` + function of the C-library interface. + + :param cmd: a single lammps line + :type cmd: string + :return: expanded string + :rtype: string + """ + if line: newline = line.encode() + else: return None + + with ExceptionCheck(self): + strptr = self.lib.lammps_expand(self.lmp, newline) + rval = strptr.decode() + return rval + + return None + # ------------------------------------------------------------------------- + def file(self, path): """Read LAMMPS commands from a file. diff --git a/src/library.cpp b/src/library.cpp index 29cec30488..75d6fecc18 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -501,6 +501,51 @@ void lammps_error(void *handle, int error_type, const char *error_text) } } +/* ---------------------------------------------------------------------- */ + +/** expand a single LAMMPS input line from a string. + * +\verbatim embed:rst + +This function tells LAMMPS to expand the string in *cmd* like it would process +an input line fed to :cpp:func:`lammps_command` **without** executing it. +The entire string is considered as command and need not have a +(final) newline character. Newline characters in the body of the +string, however, will be treated as part of the command and will **not** +start a second command. + +The function returns the expanded string in a new string buffer that +must be freed with :cpp:func:`lammps_free` after use to avoid a memory leak. + +\endverbatim + * + * \param handle pointer to a previously created LAMMPS instance + * \param cmd string with a single LAMMPS input line + * \return string with expanded line */ + +char *lammps_expand(void *handle, const char *line) +{ + auto lmp = (LAMMPS *) handle; + char *copy, *work; + int n, maxcopy, maxwork; + + if (!line) return nullptr; + + BEGIN_CAPTURE + { + n = strlen(line) + 1; + copy = (char *) malloc(n * sizeof(char)); + work = (char *) malloc(n * sizeof(char)); + maxwork = maxcopy = n; + memcpy(copy, line, maxcopy); + lmp->input->substitute(copy, work, maxcopy, maxwork, 0); + free(work); + } + END_CAPTURE + + return copy; +} + // ---------------------------------------------------------------------- // Library functions to process commands // ---------------------------------------------------------------------- diff --git a/src/library.h b/src/library.h index dbfd32a542..36e67470ae 100644 --- a/src/library.h +++ b/src/library.h @@ -133,6 +133,8 @@ void lammps_python_finalize(); void lammps_error(void *handle, int error_type, const char *error_text); +char *lammps_expand(void *handle, const char *line); + /* ---------------------------------------------------------------------- * Library functions to process commands * ---------------------------------------------------------------------- */ From 3905cfd0a6c3c7abc20e1f3bdf57f574cd73cf14 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 20 Sep 2024 00:21:52 -0400 Subject: [PATCH 220/314] avoid memory leak --- python/lammps/core.py | 19 ++++++++++++++----- 1 file changed, 14 insertions(+), 5 deletions(-) diff --git a/python/lammps/core.py b/python/lammps/core.py index 508148594e..30df44f050 100644 --- a/python/lammps/core.py +++ b/python/lammps/core.py @@ -19,8 +19,8 @@ from __future__ import print_function import os import sys from ctypes import CDLL, POINTER, RTLD_GLOBAL, CFUNCTYPE, py_object, byref, cast, sizeof, \ - create_string_buffer, c_int, c_int32, c_int64, c_double, c_void_p, c_char_p, pythonapi, \ - pointer + create_string_buffer, c_int, c_int32, c_int64, c_double, c_void_p, c_char_p, c_char, \ + pythonapi, pointer from os.path import dirname, abspath, join from inspect import getsourcefile @@ -179,7 +179,7 @@ class lammps(object): self.lib.lammps_error.argtypes = [c_void_p, c_int, c_char_p] self.lib.lammps_expand.argtypes = [c_void_p, c_char_p] - self.lib.lammps_expand.restype = c_char_p + self.lib.lammps_expand.restype = POINTER(c_char) self.lib.lammps_file.argtypes = [c_void_p, c_char_p] self.lib.lammps_file.restype = None @@ -632,8 +632,17 @@ class lammps(object): with ExceptionCheck(self): strptr = self.lib.lammps_expand(self.lmp, newline) - rval = strptr.decode() - return rval + rval = strptr[0] + if rval == b'\0': + rval = None + else: + i = 1 + while strptr[i] != b'\0': + rval += strptr[i] + i = i + 1 + self.lib.lammps_free(strptr) + if rval: + return rval.decode('utf-8') return None # ------------------------------------------------------------------------- From 95afe40f551b4ee63251bddb33cad169f0f7b498 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 20 Sep 2024 03:46:36 -0400 Subject: [PATCH 221/314] add lammps_expand() to Fortran wrapper --- fortran/lammps.f90 | 33 ++++++++++++++++++++++++++++----- 1 file changed, 28 insertions(+), 5 deletions(-) diff --git a/fortran/lammps.f90 b/fortran/lammps.f90 index a2f28073e5..1cc6992c27 100644 --- a/fortran/lammps.f90 +++ b/fortran/lammps.f90 @@ -100,6 +100,7 @@ MODULE LIBLAMMPS CONTAINS PROCEDURE :: close => lmp_close PROCEDURE :: error => lmp_error + PROCEDURE :: expand => lmp_expand PROCEDURE :: file => lmp_file PROCEDURE :: command => lmp_command PROCEDURE :: commands_list => lmp_commands_list @@ -410,6 +411,14 @@ MODULE LIBLAMMPS TYPE(c_ptr), VALUE :: error_text END SUBROUTINE lammps_error + FUNCTION lammps_expand(handle, line) BIND(C) + IMPORT :: c_ptr + IMPLICIT NONE + TYPE(c_ptr), INTENT(IN), VALUE :: handle + TYPE(c_ptr), INTENT(IN), VALUE :: line + TYPE(c_ptr) :: lammps_expand + END FUNCTION lammps_expand + SUBROUTINE lammps_file(handle, filename) BIND(C) IMPORT :: c_ptr IMPLICIT NONE @@ -1107,10 +1116,24 @@ CONTAINS CALL lammps_free(str) END SUBROUTINE lmp_error + ! equivalent function to lammps_expand() + FUNCTION lmp_expand(self, line) + CLASS(lammps), INTENT(IN) :: self + CHARACTER(len=*), INTENT(IN) :: line + TYPE(c_ptr) :: str, res + CHARACTER(len=:), ALLOCATABLE :: lmp_expand + + str = f2c_string(line) + res = lammps_expand(self%handle, str) + CALL lammps_free(str) + lmp_expand = c2f_string(res) + CALL lammps_free(res) + END FUNCTION lmp_expand + ! equivalent function to lammps_file() SUBROUTINE lmp_file(self, filename) CLASS(lammps), INTENT(IN) :: self - CHARACTER(len=*) :: filename + CHARACTER(len=*), INTENT(IN) :: filename TYPE(c_ptr) :: str str = f2c_string(filename) @@ -1121,7 +1144,7 @@ CONTAINS ! equivalent function to lammps_command() SUBROUTINE lmp_command(self, cmd) CLASS(lammps), INTENT(IN) :: self - CHARACTER(len=*) :: cmd + CHARACTER(len=*), INTENT(IN) :: cmd TYPE(c_ptr) :: str str = f2c_string(cmd) @@ -1155,7 +1178,7 @@ CONTAINS ! equivalent function to lammps_commands_string() SUBROUTINE lmp_commands_string(self, str) CLASS(lammps), INTENT(IN) :: self - CHARACTER(len=*) :: str + CHARACTER(len=*), INTENT(IN) :: str TYPE(c_ptr) :: tmp tmp = f2c_string(str) @@ -1173,7 +1196,7 @@ CONTAINS ! equivalent function to lammps_get_thermo REAL(c_double) FUNCTION lmp_get_thermo(self,name) CLASS(lammps), INTENT(IN) :: self - CHARACTER(LEN=*) :: name + CHARACTER(LEN=*), INTENT(IN) :: name TYPE(c_ptr) :: Cname Cname = f2c_string(name) @@ -1185,7 +1208,7 @@ CONTAINS FUNCTION lmp_last_thermo(self,what,index) RESULT(thermo_data) CLASS(lammps), INTENT(IN), TARGET :: self CHARACTER(LEN=*), INTENT(IN) :: what - INTEGER :: index + INTEGER, INTENT(IN) :: index INTEGER(c_int) :: idx TYPE(lammps_data) :: thermo_data, type_data INTEGER(c_int) :: datatype From 3902215018a9d65c6d8a4ea190158ecb79bb1a92 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 20 Sep 2024 03:56:19 -0400 Subject: [PATCH 222/314] add lammps_expand to plugin wrapper --- examples/COUPLE/plugin/liblammpsplugin.c | 1 + examples/COUPLE/plugin/liblammpsplugin.h | 1 + 2 files changed, 2 insertions(+) diff --git a/examples/COUPLE/plugin/liblammpsplugin.c b/examples/COUPLE/plugin/liblammpsplugin.c index c8a38c21e4..5b1308a5cc 100644 --- a/examples/COUPLE/plugin/liblammpsplugin.c +++ b/examples/COUPLE/plugin/liblammpsplugin.c @@ -81,6 +81,7 @@ liblammpsplugin_t *liblammpsplugin_load(const char *lib) ADDSYM(python_finalize); ADDSYM(error); + ADDSYM(expand); ADDSYM(file); ADDSYM(command); diff --git a/examples/COUPLE/plugin/liblammpsplugin.h b/examples/COUPLE/plugin/liblammpsplugin.h index b444f75215..b2df98d630 100644 --- a/examples/COUPLE/plugin/liblammpsplugin.h +++ b/examples/COUPLE/plugin/liblammpsplugin.h @@ -126,6 +126,7 @@ struct _liblammpsplugin { void (*python_finalize)(); void (*error)(void *, int, const char *); + char *(*expand)(void *, const char *); void (*file)(void *, const char *); char *(*command)(void *, const char *); From e35a00258e28b9253312da4a263124d0cea8fc8e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 20 Sep 2024 03:56:36 -0400 Subject: [PATCH 223/314] add lammps_expand() to swig interface file --- tools/swig/lammps.i | 2 ++ 1 file changed, 2 insertions(+) diff --git a/tools/swig/lammps.i b/tools/swig/lammps.i index 11f5a270a1..119edc4367 100644 --- a/tools/swig/lammps.i +++ b/tools/swig/lammps.i @@ -106,6 +106,7 @@ extern void lammps_mpi_finalize(); extern void lammps_kokkos_finalize(); extern void lammps_python_finalize(); extern void lammps_error(void *handle, int error_type, const char *error_text); +extern char *lammps_expand(void *handle, const char *line); extern void lammps_file(void *handle, const char *file); extern char *lammps_command(void *handle, const char *cmd); @@ -296,6 +297,7 @@ extern void lammps_mpi_finalize(); extern void lammps_kokkos_finalize(); extern void lammps_python_finalize(); extern void lammps_error(void *handle, int error_type, const char *error_text); +extern char *lammps_expand(void *handle, const char *line); extern void lammps_file(void *handle, const char *file); extern char *lammps_command(void *handle, const char *cmd); From 958f2ae58b6018445822f671b2dbdf87d077653b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 20 Sep 2024 03:57:12 -0400 Subject: [PATCH 224/314] add tests for library interface and python --- unittest/c-library/test_library_objects.cpp | 20 ++++++++++++++++++++ unittest/python/python-commands.py | 10 ++++++++++ 2 files changed, 30 insertions(+) diff --git a/unittest/c-library/test_library_objects.cpp b/unittest/c-library/test_library_objects.cpp index 9d30492be3..a175952dfd 100644 --- a/unittest/c-library/test_library_objects.cpp +++ b/unittest/c-library/test_library_objects.cpp @@ -213,3 +213,23 @@ TEST_F(LibraryObjects, variables) LAMMPS_NS::platform::unlink("test_variable.file"); } + +TEST_F(LibraryObjects, expand) +{ + ::testing::internal::CaptureStdout(); + lammps_command(lmp, "variable one index 1 2 3 4"); + lammps_command(lmp, "variable two equal 2"); + lammps_command(lmp, "variable three string three"); + std::string output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + + char *ptr = lammps_expand(lmp, "xx_$(4+5)_$(PI) ${one}-${two}-${three}"); + EXPECT_NE(ptr, nullptr); + EXPECT_THAT((char *)ptr, StrEq("xx_9_3.141592653589793116 1-2-three")); + lammps_free(ptr); + + ptr = lammps_expand(lmp, "'xx_$(4+5)_$(PI) ${one}-${two}-${three}'"); + EXPECT_NE(ptr, nullptr); + EXPECT_THAT((char *)ptr, StrEq("'xx_$(4+5)_$(PI) ${one}-${two}-${three}'")); + lammps_free(ptr); +} diff --git a/unittest/python/python-commands.py b/unittest/python/python-commands.py index b1432e67b9..2066514318 100644 --- a/unittest/python/python-commands.py +++ b/unittest/python/python-commands.py @@ -528,6 +528,16 @@ create_atoms 1 single & self.assertEqual(a[0], x[0]*x[0]+x[1]*x[1]+x[2]*x[2]) self.assertEqual(a[1], x[3]*x[3]+x[4]*x[4]+x[5]*x[5]) + def test_expand(self): + self.lmp.command("variable one index 1 2 3 4"); + self.lmp.command("variable two equal 2"); + self.lmp.command("variable three string three"); + + expanded = self.lmp.expand("xx_$(4+5)_$(PI) ${one}-${two}-${three}") + self.assertEqual(expanded, "xx_9_3.141592653589793116 1-2-three") + expanded = self.lmp.expand("'xx_$(4+5)_$(PI) ${one}-${two}-${three}'") + self.assertEqual(expanded, "'xx_$(4+5)_$(PI) ${one}-${two}-${three}'") + def test_get_thermo(self): self.lmp.command("units lj") self.lmp.command("atom_style atomic") From cc24f3d2409f69024067c8ab3fd617e4580b1e02 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Fri, 20 Sep 2024 19:16:55 +0200 Subject: [PATCH 225/314] add extract() function to angle_charmm.h --- src/MOLECULE/angle_charmm.h | 1 + 1 file changed, 1 insertion(+) diff --git a/src/MOLECULE/angle_charmm.h b/src/MOLECULE/angle_charmm.h index 2a77ac7864..cc4095e90f 100644 --- a/src/MOLECULE/angle_charmm.h +++ b/src/MOLECULE/angle_charmm.h @@ -35,6 +35,7 @@ class AngleCharmm : public Angle { void read_restart(FILE *) override; void write_data(FILE *) override; double single(int, int, int, int) override; + void *extract(const char *, int &) override; protected: double *k, *theta0, *k_ub, *r_ub; From 438a8c9335bbe03fce572cf4a37ac4cac57432ba Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Fri, 20 Sep 2024 19:19:47 +0200 Subject: [PATCH 226/314] add extract() function to angle_charmm.cpp --- src/MOLECULE/angle_charmm.cpp | 12 ++++++++++++ 1 file changed, 12 insertions(+) diff --git a/src/MOLECULE/angle_charmm.cpp b/src/MOLECULE/angle_charmm.cpp index 1b66260c55..11b5abd699 100644 --- a/src/MOLECULE/angle_charmm.cpp +++ b/src/MOLECULE/angle_charmm.cpp @@ -309,3 +309,15 @@ double AngleCharmm::single(int type, int i1, int i2, int i3) return (tk * dtheta + rk * dr); } + +/* ---------------------------------------------------------------------- + return ptr to internal members upon request +------------------------------------------------------------------------ */ + +void *AngleCharmm::extract(const char *str, int &dim) +{ + dim = 1; + if (strcmp(str, "k") == 0) return (void *) k; + if (strcmp(str, "theta0") == 0) return (void *) theta0; + return nullptr; +} From 9d1a0240d636f5fa010eb84e6af035a16a5cee38 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Fri, 20 Sep 2024 19:21:32 +0200 Subject: [PATCH 227/314] add extract() function to angle_fourier_simple.h --- src/EXTRA-MOLECULE/angle_fourier_simple.h | 1 + 1 file changed, 1 insertion(+) diff --git a/src/EXTRA-MOLECULE/angle_fourier_simple.h b/src/EXTRA-MOLECULE/angle_fourier_simple.h index 3296ba6067..d37b3a83a8 100644 --- a/src/EXTRA-MOLECULE/angle_fourier_simple.h +++ b/src/EXTRA-MOLECULE/angle_fourier_simple.h @@ -36,6 +36,7 @@ class AngleFourierSimple : public Angle { void write_data(FILE *) override; double single(int, int, int, int) override; void born_matrix(int type, int i1, int i2, int i3, double &du, double &du2) override; + void *extract(const char *, int &) override; protected: double *k, *C, *N; From 3b73f56d79ca2d3f23bd2b2e475f116b26579f85 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Fri, 20 Sep 2024 19:22:29 +0200 Subject: [PATCH 228/314] add extract() function to angle_fourier_simple.cpp --- src/EXTRA-MOLECULE/angle_fourier_simple.cpp | 13 +++++++++++++ 1 file changed, 13 insertions(+) diff --git a/src/EXTRA-MOLECULE/angle_fourier_simple.cpp b/src/EXTRA-MOLECULE/angle_fourier_simple.cpp index 6de7956ffa..143a008039 100644 --- a/src/EXTRA-MOLECULE/angle_fourier_simple.cpp +++ b/src/EXTRA-MOLECULE/angle_fourier_simple.cpp @@ -316,3 +316,16 @@ void AngleFourierSimple::born_matrix(int type, int i1, int i2, int i3, double &d du2 = k[type] * C[type] * N[type] * (cos(theta) * sin(N[type] * theta) - N[type] * sin(theta) * cos(N[type] * theta)) / pow(sin(theta),3); } + +/* ---------------------------------------------------------------------- + return ptr to internal members upon request +------------------------------------------------------------------------ */ + +void *AngleFourierSimple::extract(const char *str, int &dim) +{ + dim = 1; + if (strcmp(str, "k") == 0) return (void *) k; + if (strcmp(str, "C") == 0) return (void *) C; + if (strcmp(str, "N") == 0) return (void *) N; + return nullptr; +} From df533d97cbe7997086ca1de24c30f77bf7499389 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Fri, 20 Sep 2024 19:24:20 +0200 Subject: [PATCH 229/314] add extract() function to angle_quartic.h --- src/EXTRA-MOLECULE/angle_quartic.h | 1 + 1 file changed, 1 insertion(+) diff --git a/src/EXTRA-MOLECULE/angle_quartic.h b/src/EXTRA-MOLECULE/angle_quartic.h index 7de51b24d1..3ff7f6f3e4 100644 --- a/src/EXTRA-MOLECULE/angle_quartic.h +++ b/src/EXTRA-MOLECULE/angle_quartic.h @@ -36,6 +36,7 @@ class AngleQuartic : public Angle { void write_data(FILE *) override; double single(int, int, int, int) override; void born_matrix(int type, int i1, int i2, int i3, double &du, double &du2) override; + void *extract(const char *, int &) override; protected: double *k2, *k3, *k4, *theta0; From 1e00249b737afbd66373233596a61c82a79e80d0 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Fri, 20 Sep 2024 19:25:04 +0200 Subject: [PATCH 230/314] add extract() function to angle_quartic.cpp --- src/EXTRA-MOLECULE/angle_quartic.cpp | 14 ++++++++++++++ 1 file changed, 14 insertions(+) diff --git a/src/EXTRA-MOLECULE/angle_quartic.cpp b/src/EXTRA-MOLECULE/angle_quartic.cpp index aade6b4534..616c81c749 100644 --- a/src/EXTRA-MOLECULE/angle_quartic.cpp +++ b/src/EXTRA-MOLECULE/angle_quartic.cpp @@ -325,3 +325,17 @@ void AngleQuartic::born_matrix(int type, int i1, int i2, int i3, double &du, dou du2 = (2.0 * k2[type] + 6.0 * k3[type] * dtheta + 12.0 * k4[type] * dtheta2) / (s*s) - (2.0 * k2[type] * dtheta + 3.0 * k3[type] * dtheta2 + 4.0 * k4[type] * dtheta3) * c / (s*s*s); } + +/* ---------------------------------------------------------------------- + return ptr to internal members upon request +------------------------------------------------------------------------ */ + +void *AngleQuartic::extract(const char *str, int &dim) +{ + dim = 1; + if (strcmp(str, "k2") == 0) return (void *) k2; + if (strcmp(str, "k3") == 0) return (void *) k3; + if (strcmp(str, "k4") == 0) return (void *) k4; + if (strcmp(str, "theta0") == 0) return (void *) theta0; + return nullptr; +} From bf9cb26afb28e2a3edfe380ab8aaec3e8f72e400 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Fri, 20 Sep 2024 19:25:49 +0200 Subject: [PATCH 231/314] add extract() function to angle_fourier.h --- src/EXTRA-MOLECULE/angle_fourier.h | 1 + 1 file changed, 1 insertion(+) diff --git a/src/EXTRA-MOLECULE/angle_fourier.h b/src/EXTRA-MOLECULE/angle_fourier.h index 8fa5d14b26..c0e30c8e1a 100644 --- a/src/EXTRA-MOLECULE/angle_fourier.h +++ b/src/EXTRA-MOLECULE/angle_fourier.h @@ -36,6 +36,7 @@ class AngleFourier : public Angle { void write_data(FILE *) override; double single(int, int, int, int) override; void born_matrix(int type, int i1, int i2, int i3, double &du, double &du2) override; + void *extract(const char *, int &) override; protected: double *k, *C0, *C1, *C2; From 7b37f1ae1709616383365242bbc0568084d3bdd1 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Fri, 20 Sep 2024 19:26:25 +0200 Subject: [PATCH 232/314] add extract() function to angle_fourier.cpp --- src/EXTRA-MOLECULE/angle_fourier.cpp | 13 +++++++++++++ 1 file changed, 13 insertions(+) diff --git a/src/EXTRA-MOLECULE/angle_fourier.cpp b/src/EXTRA-MOLECULE/angle_fourier.cpp index da1667c06f..abcda6d036 100644 --- a/src/EXTRA-MOLECULE/angle_fourier.cpp +++ b/src/EXTRA-MOLECULE/angle_fourier.cpp @@ -309,3 +309,16 @@ void AngleFourier::born_matrix(int type, int i1, int i2, int i3, double &du, dou du = k[type] * (C1[type] + 4 * C2[type] * c); } +/* ---------------------------------------------------------------------- + return ptr to internal members upon request +------------------------------------------------------------------------ */ + +void *AngleFourier::extract(const char *str, int &dim) +{ + dim = 1; + if (strcmp(str, "k") == 0) return (void *) k; + if (strcmp(str, "C0") == 0) return (void *) C0; + if (strcmp(str, "C1") == 0) return (void *) C1; + if (strcmp(str, "C2") == 0) return (void *) C2; + return nullptr; +} From 42f0940aeea06d770491664870f9dba16b6c7b65 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Fri, 20 Sep 2024 19:27:18 +0200 Subject: [PATCH 233/314] add extract() function to angle_cosine_periodic.h --- src/EXTRA-MOLECULE/angle_cosine_periodic.h | 1 + 1 file changed, 1 insertion(+) diff --git a/src/EXTRA-MOLECULE/angle_cosine_periodic.h b/src/EXTRA-MOLECULE/angle_cosine_periodic.h index f04ed04784..f63029919e 100644 --- a/src/EXTRA-MOLECULE/angle_cosine_periodic.h +++ b/src/EXTRA-MOLECULE/angle_cosine_periodic.h @@ -36,6 +36,7 @@ class AngleCosinePeriodic : public Angle { void write_data(FILE *) override; double single(int, int, int, int) override; void born_matrix(int type, int i1, int i2, int i3, double &du, double &du2) override; + void *extract(const char *, int &) override; protected: double *k; From f916a0cc63b2b029886c27169bf258e33f50034e Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Fri, 20 Sep 2024 19:27:58 +0200 Subject: [PATCH 234/314] add extract() function to angle_cosine_periodic.cpp --- src/EXTRA-MOLECULE/angle_cosine_periodic.cpp | 13 +++++++++++++ 1 file changed, 13 insertions(+) diff --git a/src/EXTRA-MOLECULE/angle_cosine_periodic.cpp b/src/EXTRA-MOLECULE/angle_cosine_periodic.cpp index 0b2a6d336d..6aae8d3ff4 100644 --- a/src/EXTRA-MOLECULE/angle_cosine_periodic.cpp +++ b/src/EXTRA-MOLECULE/angle_cosine_periodic.cpp @@ -336,3 +336,16 @@ void AngleCosinePeriodic::born_matrix(int type, int i1, int i2, int i3, double & du = prefactor * sin(m_angle) / s; du2 = prefactor * (c * sin(m_angle) - s * cos(m_angle) * multiplicity[type]) / (s * s * s); } + +/* ---------------------------------------------------------------------- + return ptr to internal members upon request +------------------------------------------------------------------------ */ + +void *AngleCosinePeriodic::extract(const char *str, int &dim) +{ + dim = 1; + if (strcmp(str, "k") == 0) return (void *) k; + if (strcmp(str, "b") == 0) return (void *) b; + if (strcmp(str, "multiplicity") == 0) return (void *) multiplicity; + return nullptr; +} From 25f12bf8007614318217cc322c01f09d9a491229 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Fri, 20 Sep 2024 19:28:56 +0200 Subject: [PATCH 235/314] add extract() function to angle_cosine_squared_restricted.h --- src/EXTRA-MOLECULE/angle_cosine_squared_restricted.h | 1 + 1 file changed, 1 insertion(+) diff --git a/src/EXTRA-MOLECULE/angle_cosine_squared_restricted.h b/src/EXTRA-MOLECULE/angle_cosine_squared_restricted.h index 674252b7d0..b38b6bc4bd 100644 --- a/src/EXTRA-MOLECULE/angle_cosine_squared_restricted.h +++ b/src/EXTRA-MOLECULE/angle_cosine_squared_restricted.h @@ -36,6 +36,7 @@ class AngleCosineSquaredRestricted : public Angle { void write_data(FILE *) override; double single(int, int, int, int) override; void born_matrix(int type, int i1, int i2, int i3, double &du, double &du2) override; + void *extract(const char *, int &) override; protected: double *k, *theta0; From cc9f45af88ccafb91f7ed8f5c834b4aafc16f584 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Fri, 20 Sep 2024 19:29:34 +0200 Subject: [PATCH 236/314] add extract() function to angle_cosine_squared_restricted.cpp --- .../angle_cosine_squared_restricted.cpp | 12 ++++++++++++ 1 file changed, 12 insertions(+) diff --git a/src/EXTRA-MOLECULE/angle_cosine_squared_restricted.cpp b/src/EXTRA-MOLECULE/angle_cosine_squared_restricted.cpp index 2da31ef893..c6d78ea133 100644 --- a/src/EXTRA-MOLECULE/angle_cosine_squared_restricted.cpp +++ b/src/EXTRA-MOLECULE/angle_cosine_squared_restricted.cpp @@ -296,3 +296,15 @@ void AngleCosineSquaredRestricted::born_matrix(int type, int i1, int i2, int i3, du2 = 2 * k[type] * numerator / denominator; } + +/* ---------------------------------------------------------------------- + return ptr to internal members upon request +------------------------------------------------------------------------ */ + +void *AngleCosineSquaredRestricted::extract(const char *str, int &dim) +{ + dim = 1; + if (strcmp(str, "k") == 0) return (void *) k; + if (strcmp(str, "theta0") == 0) return (void *) theta0; + return nullptr; +} From c65a6e8b59ff5d684bafea2d5bef6fe9e0c0de40 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Fri, 20 Sep 2024 19:30:42 +0200 Subject: [PATCH 237/314] add extract() function to angle_mm3.h --- src/YAFF/angle_mm3.h | 1 + 1 file changed, 1 insertion(+) diff --git a/src/YAFF/angle_mm3.h b/src/YAFF/angle_mm3.h index 22f5bd746c..126b275e72 100644 --- a/src/YAFF/angle_mm3.h +++ b/src/YAFF/angle_mm3.h @@ -36,6 +36,7 @@ class AngleMM3 : public Angle { void write_data(FILE *) override; double single(int, int, int, int) override; void born_matrix(int type, int i1, int i2, int i3, double &du, double &du2) override; + void *extract(const char *, int &) override; protected: double *theta0, *k2; From 83b2e88b734bedf651796c62c57242de8ff220f5 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Fri, 20 Sep 2024 19:31:20 +0200 Subject: [PATCH 238/314] add extract() function to angle_mm3.cpp --- src/YAFF/angle_mm3.cpp | 12 ++++++++++++ 1 file changed, 12 insertions(+) diff --git a/src/YAFF/angle_mm3.cpp b/src/YAFF/angle_mm3.cpp index 3ff7df1653..920041f7e9 100644 --- a/src/YAFF/angle_mm3.cpp +++ b/src/YAFF/angle_mm3.cpp @@ -327,3 +327,15 @@ void AngleMM3::born_matrix(int type, int i1, int i2, int i3, double &du, double du = -k2[type] * df / s; du2 = k2[type] * (d2f - df * c / s) / (s * s) ; } + +/* ---------------------------------------------------------------------- + return ptr to internal members upon request +------------------------------------------------------------------------ */ + +void *AngleMM3::extract(const char *str, int &dim) +{ + dim = 1; + if (strcmp(str, "k2") == 0) return (void *) k2; + if (strcmp(str, "theta0") == 0) return (void *) theta0; + return nullptr; +} From 4272d4a39083f7f97d2e399ba143c0e2d7e6ad1c Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Fri, 20 Sep 2024 19:32:05 +0200 Subject: [PATCH 239/314] add extract() function to bond_mm3.h --- src/YAFF/bond_mm3.h | 1 + 1 file changed, 1 insertion(+) diff --git a/src/YAFF/bond_mm3.h b/src/YAFF/bond_mm3.h index ea89ac826d..b9ebf464bb 100644 --- a/src/YAFF/bond_mm3.h +++ b/src/YAFF/bond_mm3.h @@ -36,6 +36,7 @@ class BondMM3 : public Bond { void write_data(FILE *) override; double single(int, double, int, int, double &) override; void born_matrix(int, double, int, int, double &, double &) override; + void *extract(const char *, int &) override; protected: double *r0, *k2; From 8a2564fff196224476745a07ff9ac5663fae71d1 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Fri, 20 Sep 2024 19:32:41 +0200 Subject: [PATCH 240/314] add extract() function to bond_mm3.cpp --- src/YAFF/bond_mm3.cpp | 12 ++++++++++++ 1 file changed, 12 insertions(+) diff --git a/src/YAFF/bond_mm3.cpp b/src/YAFF/bond_mm3.cpp index 31ce2dad3e..b3e69881e1 100644 --- a/src/YAFF/bond_mm3.cpp +++ b/src/YAFF/bond_mm3.cpp @@ -238,3 +238,15 @@ void BondMM3::born_matrix(int type, double rsq, int /*i*/, int /*j*/, double &du du = 2.0 * k2[type] * dr + 3.0 * K3 * dr2 + 4.0 * K4 * dr3; du2 = 2.0 * k2[type] + 6.0 * K3 * dr + 12.0 * K4 * dr2; } + +/* ---------------------------------------------------------------------- + return ptr to internal members upon request +------------------------------------------------------------------------ */ + +void *BondMM3::extract(const char *str, int &dim) +{ + dim = 1; + if (strcmp(str, "k2") == 0) return (void *) k2; + if (strcmp(str, "r0") == 0) return (void *) r0; + return nullptr; +} From 8e071495932a30bcf6e293cd64b03b04c54eb0e0 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Fri, 20 Sep 2024 19:33:41 +0200 Subject: [PATCH 241/314] add extract() function to angle_spica.h --- src/CG-SPICA/angle_spica.h | 1 + 1 file changed, 1 insertion(+) diff --git a/src/CG-SPICA/angle_spica.h b/src/CG-SPICA/angle_spica.h index 539512c0e9..5e590ba7a0 100644 --- a/src/CG-SPICA/angle_spica.h +++ b/src/CG-SPICA/angle_spica.h @@ -37,6 +37,7 @@ class AngleSPICA : public Angle { void read_restart(FILE *) override; void write_data(FILE *) override; double single(int, int, int, int) override; + void *extract(const char *, int &) override; protected: double *k, *theta0; From 3ce4c782d15cebdc827c417e208ea45d39f9ca7a Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Fri, 20 Sep 2024 19:34:16 +0200 Subject: [PATCH 242/314] add extract() function to angle_spica.cpp --- src/CG-SPICA/angle_spica.cpp | 11 +++++++++++ 1 file changed, 11 insertions(+) diff --git a/src/CG-SPICA/angle_spica.cpp b/src/CG-SPICA/angle_spica.cpp index e315e20f13..55ef1beaed 100644 --- a/src/CG-SPICA/angle_spica.cpp +++ b/src/CG-SPICA/angle_spica.cpp @@ -522,3 +522,14 @@ double AngleSPICA::single(int type, int i1, int i2, int i3) double tk = k[type] * dtheta; return tk*dtheta + e13; } + + return ptr to internal members upon request +------------------------------------------------------------------------ */ + +void *AngleSPICA::extract(const char *str, int &dim) +{ + dim = 1; + if (strcmp(str, "k") == 0) return (void *) k; + if (strcmp(str, "theta0") == 0) return (void *) theta0; + return nullptr; +} From 873030982de35fdb593ecdf130d66086eca0e6a5 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Fri, 20 Sep 2024 19:35:11 +0200 Subject: [PATCH 243/314] add extract() function to angle_dipole.h --- src/DIPOLE/angle_dipole.h | 1 + 1 file changed, 1 insertion(+) diff --git a/src/DIPOLE/angle_dipole.h b/src/DIPOLE/angle_dipole.h index 2e55722673..de0f958f98 100644 --- a/src/DIPOLE/angle_dipole.h +++ b/src/DIPOLE/angle_dipole.h @@ -36,6 +36,7 @@ class AngleDipole : public Angle { void read_restart(FILE *) override; void write_data(FILE *) override; double single(int, int, int, int) override; + void *extract(const char *, int &) override; protected: double *k, *gamma0; From c5e62b4a47ef7cb6444386e84a8b9f61848be91e Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Fri, 20 Sep 2024 19:35:46 +0200 Subject: [PATCH 244/314] add extract() function to angle_dipole.cpp --- src/DIPOLE/angle_dipole.cpp | 12 ++++++++++++ 1 file changed, 12 insertions(+) diff --git a/src/DIPOLE/angle_dipole.cpp b/src/DIPOLE/angle_dipole.cpp index 6ad4a0fb4c..a66f3e1042 100644 --- a/src/DIPOLE/angle_dipole.cpp +++ b/src/DIPOLE/angle_dipole.cpp @@ -263,3 +263,15 @@ double AngleDipole::single(int type, int iRef, int iDip, int /*iDummy*/) return kdg * deltaGamma; // energy } + +/* ---------------------------------------------------------------------- + return ptr to internal members upon request +------------------------------------------------------------------------ */ + +void *AngleDipole::extract(const char *str, int &dim) +{ + dim = 1; + if (strcmp(str, "k") == 0) return (void *) k; + if (strcmp(str, "gamma0") == 0) return (void *) gamma0; + return nullptr; +} From b49f3412df2c30e67bb93919ee02478c6552f9ed Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Fri, 20 Sep 2024 19:36:35 +0200 Subject: [PATCH 245/314] add extract() function to angle_class2.h --- src/CLASS2/angle_class2.h | 1 + 1 file changed, 1 insertion(+) diff --git a/src/CLASS2/angle_class2.h b/src/CLASS2/angle_class2.h index f5fbd62b57..4ed6f344ae 100644 --- a/src/CLASS2/angle_class2.h +++ b/src/CLASS2/angle_class2.h @@ -35,6 +35,7 @@ class AngleClass2 : public Angle { void read_restart(FILE *) override; void write_data(FILE *) override; double single(int, int, int, int) override; + void *extract(const char *, int &) override; protected: double *theta0, *k2, *k3, *k4; From 7f0ff96324a0c088cec01b8407e1fd69d18968a9 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Fri, 20 Sep 2024 19:37:12 +0200 Subject: [PATCH 246/314] add extract() function to angle_class2.cpp --- src/CLASS2/angle_class2.cpp | 14 ++++++++++++++ 1 file changed, 14 insertions(+) diff --git a/src/CLASS2/angle_class2.cpp b/src/CLASS2/angle_class2.cpp index 118179ad91..5000f9f629 100644 --- a/src/CLASS2/angle_class2.cpp +++ b/src/CLASS2/angle_class2.cpp @@ -467,3 +467,17 @@ double AngleClass2::single(int type, int i1, int i2, int i3) return energy; } + +/* ---------------------------------------------------------------------- + return ptr to internal members upon request +------------------------------------------------------------------------ */ + +void *AngleClass2::extract(const char *str, int &dim) +{ + dim = 1; + if (strcmp(str, "k2") == 0) return (void *) k2; + if (strcmp(str, "k3") == 0) return (void *) k3; + if (strcmp(str, "k4") == 0) return (void *) k4; + if (strcmp(str, "theta0") == 0) return (void *) theta0; + return nullptr; +} From 423b058820cd88f0a0a0fa20a32152d8f62dfe51 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Fri, 20 Sep 2024 19:38:22 +0200 Subject: [PATCH 247/314] add extract() function to bond_fene_expand.h --- src/MOLECULE/bond_fene_expand.h | 1 + 1 file changed, 1 insertion(+) diff --git a/src/MOLECULE/bond_fene_expand.h b/src/MOLECULE/bond_fene_expand.h index cdce710ea1..13524b0972 100644 --- a/src/MOLECULE/bond_fene_expand.h +++ b/src/MOLECULE/bond_fene_expand.h @@ -36,6 +36,7 @@ class BondFENEExpand : public Bond { void read_restart(FILE *) override; void write_data(FILE *) override; double single(int, double, int, int, double &) override; + void *extract(const char *, int &) override; protected: double *k, *r0, *epsilon, *sigma, *shift; From b2a2cefc021f7fabb5cfdeaf7dfa5ed904995372 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Fri, 20 Sep 2024 19:38:58 +0200 Subject: [PATCH 248/314] add extract() function to bond_fene_expand.cpp --- src/MOLECULE/bond_fene_expand.cpp | 15 +++++++++++++++ 1 file changed, 15 insertions(+) diff --git a/src/MOLECULE/bond_fene_expand.cpp b/src/MOLECULE/bond_fene_expand.cpp index c7821b1826..e115596eb1 100644 --- a/src/MOLECULE/bond_fene_expand.cpp +++ b/src/MOLECULE/bond_fene_expand.cpp @@ -273,3 +273,18 @@ double BondFENEExpand::single(int type, double rsq, int /*i*/, int /*j*/, double return eng; } + +/* ---------------------------------------------------------------------- + return ptr to internal members upon request +------------------------------------------------------------------------ */ + +void *BondFENEExpand::extract(const char *str, int &dim) +{ + dim = 1; + if (strcmp(str, "k") == 0) return (void *) k; + if (strcmp(str, "r0") == 0) return (void *) r0; + if (strcmp(str, "epsilon") == 0) return (void *) epsilon; + if (strcmp(str, "sigma") == 0) return (void *) sigma; + if (strcmp(str, "shift") == 0) return (void *) shift; + return nullptr; +} From d8c0691684191011ee5c6e25b5e98b955cc48644 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Fri, 20 Sep 2024 19:55:07 +0200 Subject: [PATCH 249/314] Update bond section of fix_adapt.rst --- doc/src/fix_adapt.rst | 42 +++++++++++++++++++++++------------------- 1 file changed, 23 insertions(+), 19 deletions(-) diff --git a/doc/src/fix_adapt.rst b/doc/src/fix_adapt.rst index 1943798160..88fed772d8 100644 --- a/doc/src/fix_adapt.rst +++ b/doc/src/fix_adapt.rst @@ -322,25 +322,29 @@ all types from 1 to :math:`N`. A leading asterisk means all types from If :doc:`bond_style hybrid ` is used, *bstyle* should be a sub-style name. The bond styles that currently work with fix adapt are: -+---------------------------------------------------+------------+------------+ -| :doc:`class2 ` | r0 | type bonds | -+---------------------------------------------------+------------+------------+ -| :doc:`fene ` | k,r0 | type bonds | -+---------------------------------------------------+------------+------------+ -| :doc:`fene/nm ` | k,r0 | type bonds | -+---------------------------------------------------+------------+------------+ -| :doc:`gromos ` | k,r0 | type bonds | -+---------------------------------------------------+------------+------------+ -| :doc:`harmonic ` | k,r0 | type bonds | -+---------------------------------------------------+------------+------------+ -| :doc:`harmonic/shift ` | k,r0,r1 | type bonds | -+---------------------------------------------------+------------+------------+ -| :doc:`harmonic/restrain ` | k | type bonds | -+---------------------------------------------------+------------+------------+ -| :doc:`morse ` | r0 | type bonds | -+---------------------------------------------------+------------+------------+ -| :doc:`nonlinear ` | epsilon,r0 | type bonds | -+---------------------------------------------------+------------+------------+ ++---------------------------------------------------+---------------------------+------------+ +| :doc:`class2 ` | r0 | type bonds | ++---------------------------------------------------+---------------------------+------------+ +| :doc:`fene ` | k,r0 | type bonds | ++---------------------------------------------------+---------------------------+------------+ +| :doc:`fene/expand ` | k,r0,epsilon,sigma,shift | type bonds | ++---------------------------------------------------+---------------------------+------------+ +| :doc:`fene/nm ` | k,r0 | type bonds | ++---------------------------------------------------+---------------------------+------------+ +| :doc:`gromos ` | k,r0 | type bonds | ++---------------------------------------------------+---------------------------+------------+ +| :doc:`harmonic ` | k,r0 | type bonds | ++---------------------------------------------------+---------------------------+------------+ +| :doc:`harmonic/shift ` | k,r0,r1 | type bonds | ++---------------------------------------------------+---------------------------+------------+ +| :doc:`harmonic/restrain ` | k | type bonds | ++---------------------------------------------------+---------------------------+------------+ +| :doc:`mm3 ` | k,r0 | type bonds | ++---------------------------------------------------+---------------------------+------------+ +| :doc:`morse ` | r0 | type bonds | ++---------------------------------------------------+---------------------------+------------+ +| :doc:`nonlinear ` | epsilon,r0 | type bonds | ++---------------------------------------------------+---------------------------+------------+ ---------- From 68548cbb0ddfde1719bd330667c7482c36f0dfe5 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Fri, 20 Sep 2024 20:53:22 +0200 Subject: [PATCH 250/314] Update angle_spica.cpp --- src/CG-SPICA/angle_spica.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/CG-SPICA/angle_spica.cpp b/src/CG-SPICA/angle_spica.cpp index 55ef1beaed..913428cd9b 100644 --- a/src/CG-SPICA/angle_spica.cpp +++ b/src/CG-SPICA/angle_spica.cpp @@ -523,6 +523,7 @@ double AngleSPICA::single(int type, int i1, int i2, int i3) return tk*dtheta + e13; } +/* ---------------------------------------------------------------------- return ptr to internal members upon request ------------------------------------------------------------------------ */ From 20f3b5a7dbeb6d6eb36fd1a87a32606674eba75b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 20 Sep 2024 21:44:52 -0400 Subject: [PATCH 251/314] update readme --- src/RHEO/README | 9 +++++---- 1 file changed, 5 insertions(+), 4 deletions(-) diff --git a/src/RHEO/README b/src/RHEO/README index 4b6f2a162a..15b642442a 100644 --- a/src/RHEO/README +++ b/src/RHEO/README @@ -3,8 +3,9 @@ multiphase fluid systems. The authors include Joel Clemmer (Sandia), Thomas O'Connor (Carnegie Mellon), and Eric Palermo (Carnegie Mellon). Bond style rheo/shell, compute style rheo/property/atom, and fix style -rheo/temperature all depend on the BPM package. +rheo/temperature depend on the BPM package, so it is required to install +the BPM package with RHEO. -This package requires the GNU scientific library (GSL). We recommend version -2.7 or later. To build this package, one must first separately install GSL in -a location that can be found by your environment. +This package requires the BLAS/LAPACK. This can be either a seperate installation +or you can use the bundled "linalg" library. Please see the LAMMPS manual at +https://docs.lammps.org/Build_extras.html#rheo for details. From 8294bea7a77f87c827e27b6a293029b1e29eb007 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Sat, 21 Sep 2024 10:02:06 +0200 Subject: [PATCH 252/314] Update angle section of fix_adapt.rst --- doc/src/fix_adapt.rst | 30 +++++++++++++++++++++++++----- 1 file changed, 25 insertions(+), 5 deletions(-) diff --git a/doc/src/fix_adapt.rst b/doc/src/fix_adapt.rst index 88fed772d8..a44ce8e780 100644 --- a/doc/src/fix_adapt.rst +++ b/doc/src/fix_adapt.rst @@ -367,11 +367,31 @@ all types from 1 to :math:`N`. A leading asterisk means all types from If :doc:`angle_style hybrid ` is used, *astyle* should be a sub-style name. The angle styles that currently work with fix adapt are: -+------------------------------------+----------+-------------+ -| :doc:`harmonic ` | k,theta0 | type angles | -+------------------------------------+----------+-------------+ -| :doc:`cosine ` | k | type angles | -+------------------------------------+----------+-------------+ ++--------------------------------------------------------------------+-----------------+-------------+ +| :doc:`harmonic ` | k,theta0 | type angles | ++--------------------------------------------------------------------+-----------------+-------------+ +| :doc:`charmm ` | k,theta0 | type angles | ++--------------------------------------------------------------------+-----------------+-------------+ +| :doc:`class2 ` | k2,k3,k4,theta0 | type angles | ++--------------------------------------------------------------------+-----------------+-------------+ +| :doc:`cosine ` | k | type angles | ++--------------------------------------------------------------------+-----------------+-------------+ +| :doc:`cosine/periodic ` | k,b,n | type angles | ++--------------------------------------------------------------------+-----------------+-------------+ +| :doc:`cosine/squared/restricted ` | k,theta0 | type angles | ++--------------------------------------------------------------------+-----------------+-------------+ +| :doc:`dipole ` | k,gamma0 | type angles | ++--------------------------------------------------------------------+-----------------+-------------+ +| :doc:`fourier ` | k,c0,c1,c2 | type angles | ++--------------------------------------------------------------------+-----------------+-------------+ +| :doc:`fourier/simple ` | k,c,n | type angles | ++--------------------------------------------------------------------+-----------------+-------------+ +| :doc:`mm3 ` | k,theta0 | type angles | ++--------------------------------------------------------------------+-----------------+-------------+ +| :doc:`quartic ` | k2,k3,k4,theta0 | type angles | ++--------------------------------------------------------------------+-----------------+-------------+ +| :doc:`spica ` | k,theta0 | type angles | ++--------------------------------------------------------------------+-----------------+-------------+ Note that internally, theta0 is stored in radians, so the variable this fix uses to reset theta0 needs to generate values in radians. From 29fce19c195dec300e67fc3b2f4849598fb09a0a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 21 Sep 2024 11:53:41 -0400 Subject: [PATCH 253/314] support typelabels for parsing xyz file with non-numeric types --- src/reader_xyz.cpp | 63 +++++++++++++++++++++++++--------------------- 1 file changed, 34 insertions(+), 29 deletions(-) diff --git a/src/reader_xyz.cpp b/src/reader_xyz.cpp index 216651455b..0a6da13dba 100644 --- a/src/reader_xyz.cpp +++ b/src/reader_xyz.cpp @@ -18,8 +18,10 @@ #include "reader_xyz.h" -#include "memory.h" +#include "atom.h" #include "error.h" +#include "memory.h" +#include "tokenizer.h" using namespace LAMMPS_NS; @@ -166,43 +168,46 @@ bigint ReaderXYZ::read_header(double /*box*/[3][3], int &boxinfo, int &/*triclin void ReaderXYZ::read_atoms(int n, int nfield, double **fields) { - int i,m,rv; + int i,m; char *eof; int mytype; double myx, myy, myz; - for (i = 0; i < n; i++) { - eof = fgets(line,MAXLINE,fp); - if (eof == nullptr) error->one(FLERR,"Unexpected end of dump file"); + try { + for (i = 0; i < n; i++) { + eof = fgets(line,MAXLINE,fp); + if (eof == nullptr) error->one(FLERR,"Unexpected end of dump file"); - ++nid; - rv = sscanf(line,"%*s%lg%lg%lg", &myx, &myy, &myz); - if (rv != 3) error->one(FLERR,"Dump file is incorrectly formatted"); + ++nid; - // XXX: we could insert an element2type translation here - // XXX: for now we flag unrecognized types as type 0, - // XXX: which should trigger an error, if LAMMPS uses it. - mytype = std::stoi(line); + auto values = ValueTokenizer(line); + mytype = utils::expand_type_int(FLERR, values.next_string(), Atom::ATOM, lmp); + myx = values.next_double(); + myy = values.next_double(); + myz = values.next_double(); - for (m = 0; m < nfield; m++) { - switch (fieldindex[m]) { - case X: - fields[i][m] = myx; - break; - case Y: - fields[i][m] = myy; - break; - case Z: - fields[i][m] = myz; - break; - case ID: - fields[i][m] = nid; - break; - case TYPE: - fields[i][m] = mytype; - break; + for (m = 0; m < nfield; m++) { + switch (fieldindex[m]) { + case X: + fields[i][m] = myx; + break; + case Y: + fields[i][m] = myy; + break; + case Z: + fields[i][m] = myz; + break; + case ID: + fields[i][m] = nid; + break; + case TYPE: + fields[i][m] = mytype; + break; + } } } + } catch (TokenizerException &e) { + error->one(FLERR, "Error reading xyz file: {}", e.what()); } } From d16d74455007f8db78b39daf05240a2dfff07392 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 21 Sep 2024 12:12:27 -0400 Subject: [PATCH 254/314] enable and apply clang-format --- src/reader_xyz.cpp | 80 +++++++++++++++++++++------------------------- 1 file changed, 37 insertions(+), 43 deletions(-) diff --git a/src/reader_xyz.cpp b/src/reader_xyz.cpp index 0a6da13dba..085bd807f1 100644 --- a/src/reader_xyz.cpp +++ b/src/reader_xyz.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -25,7 +24,7 @@ using namespace LAMMPS_NS; -static constexpr int MAXLINE = 1024; // max line length in dump file +static constexpr int MAXLINE = 1024; // max line length in dump file /* ---------------------------------------------------------------------- */ @@ -52,22 +51,21 @@ ReaderXYZ::~ReaderXYZ() int ReaderXYZ::read_time(bigint &ntimestep) { - char *eof = fgets(line,MAXLINE,fp); + char *eof = fgets(line, MAXLINE, fp); if (eof == nullptr) return 1; // first line has to have the number of atoms // truncate the string to the first whitespace, // so force->bnumeric() does not hiccup - for (int i=0; (i < MAXLINE) && (eof[i] != '\0'); ++i) { + for (int i = 0; (i < MAXLINE) && (eof[i] != '\0'); ++i) { if (eof[i] == '\n' || eof[i] == '\r' || eof[i] == ' ' || eof[i] == '\t') { eof[i] = '\0'; break; } } - natoms = utils::bnumeric(FLERR,line,false,lmp); - if (natoms < 1) - error->one(FLERR,"Dump file is incorrectly formatted"); + natoms = utils::bnumeric(FLERR, line, false, lmp); + if (natoms < 1) error->one(FLERR, "Dump file is incorrectly formatted"); // skip over comment/title line @@ -95,8 +93,8 @@ void ReaderXYZ::skip() bigint nchunk; bigint nremain = natoms; while (nremain) { - nchunk = MIN(nremain,MAXSMALLINT); - read_lines((int)nchunk); + nchunk = MIN(nremain, MAXSMALLINT); + read_lines((int) nchunk); nremain -= nchunk; } } @@ -115,11 +113,10 @@ void ReaderXYZ::skip() only called by proc 0 ------------------------------------------------------------------------- */ -bigint ReaderXYZ::read_header(double /*box*/[3][3], int &boxinfo, int &/*triclinic*/, - int fieldinfo, int nfield, - int *fieldtype, char **/*fieldlabel*/, - int scaleflag, int wrapflag, int &fieldflag, - int &xflag, int &yflag, int &zflag) +bigint ReaderXYZ::read_header(double /*box*/[3][3], int &boxinfo, int & /*triclinic*/, + int fieldinfo, int nfield, int *fieldtype, char ** /*fieldlabel*/, + int scaleflag, int wrapflag, int &fieldflag, int &xflag, int &yflag, + int &zflag) { nid = 0; @@ -132,24 +129,21 @@ bigint ReaderXYZ::read_header(double /*box*/[3][3], int &boxinfo, int &/*triclin if (!fieldinfo) return natoms; - memory->create(fieldindex,nfield,"read_dump:fieldindex"); + memory->create(fieldindex, nfield, "read_dump:fieldindex"); // for xyz we know nothing about the style of coordinates, // so caller has to set the proper flags - xflag = 2*scaleflag + wrapflag + 1; - yflag = 2*scaleflag + wrapflag + 1; - zflag = 2*scaleflag + wrapflag + 1; + xflag = 2 * scaleflag + wrapflag + 1; + yflag = 2 * scaleflag + wrapflag + 1; + zflag = 2 * scaleflag + wrapflag + 1; // copy fieldtype list for supported fields fieldflag = 0; for (int i = 0; i < nfield; i++) { - if ( (fieldtype[i] == X) || - (fieldtype[i] == Y) || - (fieldtype[i] == Z) || - (fieldtype[i] == ID) || - (fieldtype[i] == TYPE)) { + if ((fieldtype[i] == X) || (fieldtype[i] == Y) || (fieldtype[i] == Z) || (fieldtype[i] == ID) || + (fieldtype[i] == TYPE)) { fieldindex[i] = fieldtype[i]; } else { fieldflag = 1; @@ -168,15 +162,15 @@ bigint ReaderXYZ::read_header(double /*box*/[3][3], int &boxinfo, int &/*triclin void ReaderXYZ::read_atoms(int n, int nfield, double **fields) { - int i,m; + int i, m; char *eof; int mytype; double myx, myy, myz; try { for (i = 0; i < n; i++) { - eof = fgets(line,MAXLINE,fp); - if (eof == nullptr) error->one(FLERR,"Unexpected end of dump file"); + eof = fgets(line, MAXLINE, fp); + if (eof == nullptr) error->one(FLERR, "Unexpected end of dump file"); ++nid; @@ -188,21 +182,21 @@ void ReaderXYZ::read_atoms(int n, int nfield, double **fields) for (m = 0; m < nfield; m++) { switch (fieldindex[m]) { - case X: - fields[i][m] = myx; - break; - case Y: - fields[i][m] = myy; - break; - case Z: - fields[i][m] = myz; - break; - case ID: - fields[i][m] = nid; - break; - case TYPE: - fields[i][m] = mytype; - break; + case X: + fields[i][m] = myx; + break; + case Y: + fields[i][m] = myy; + break; + case Z: + fields[i][m] = myz; + break; + case ID: + fields[i][m] = nid; + break; + case TYPE: + fields[i][m] = mytype; + break; } } } @@ -221,6 +215,6 @@ void ReaderXYZ::read_lines(int n) { char *eof = nullptr; if (n <= 0) return; - for (int i = 0; i < n; i++) eof = fgets(line,MAXLINE,fp); - if (eof == nullptr) error->one(FLERR,"Unexpected end of dump file"); + for (int i = 0; i < n; i++) eof = fgets(line, MAXLINE, fp); + if (eof == nullptr) error->one(FLERR, "Unexpected end of dump file"); } From 061c80104ab3c914bad082b69c64fbd86da36a2a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 21 Sep 2024 12:24:41 -0400 Subject: [PATCH 255/314] add docs to mention using a type labels for xyz files with string labels --- doc/src/read_dump.rst | 19 ++++++++++++------- 1 file changed, 12 insertions(+), 7 deletions(-) diff --git a/doc/src/read_dump.rst b/doc/src/read_dump.rst index 59d6cca78d..f912390b10 100644 --- a/doc/src/read_dump.rst +++ b/doc/src/read_dump.rst @@ -230,13 +230,18 @@ will then have a label corresponding to the fix-ID rather than "x" or "xs". The *label* keyword can also be used to specify new column labels for fields *id* and *type*\ . -For dump files in *xyz* format, only the *x*, *y*, and *z* fields are -supported. The dump file does not store atom IDs, so these are -assigned consecutively to the atoms as they appear in the dump file, -starting from 1. Thus you should ensure that order of atoms is -consistent from snapshot to snapshot in the XYZ dump file. See -the :doc:`dump_modify sort ` command if the XYZ dump file -was written by LAMMPS. +For dump files in *xyz* format, only the *type*, *x*, *y*, and *z* +fields are supported. If the atoms have an integer number as label +(like when they are created with default setting by :doc:`dump style +` *xyz*), that number will be used at atom type. The the atom +label is a string, it is required that a map is created using the +:doc:`labelmap command ` that maps those labels to the +(numeric) atom types that LAMMPS uses. The xyz format dump file does +not store atom IDs, so these are assigned consecutively to the atoms as +they appear in the dump file, starting from 1. Thus you should ensure +that order of atoms is consistent from snapshot to snapshot in the XYZ +dump file. See the :doc:`dump_modify sort ` command if the +XYZ dump file was written by LAMMPS. For dump files in *molfile* format, the *x*, *y*, *z*, *vx*, *vy*, and *vz* fields can be specified. However, not all molfile formats store From 12b67e0fd1c96295dc4766c96d6d7bbb250d4c30 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 21 Sep 2024 17:48:17 -0400 Subject: [PATCH 256/314] update ASPHERE/line example to follow conventions and avoid crashes. --- examples/ASPHERE/line/in.line | 6 +- examples/ASPHERE/line/in.line.srd | 22 +- examples/ASPHERE/line/log.1Feb14.line.g++.8 | 213 ---------- .../ASPHERE/line/log.1Feb14.line.srd.g++.8 | 244 ------------ examples/ASPHERE/line/log.21Sep24.line.g++.1 | 189 +++++++++ examples/ASPHERE/line/log.21Sep24.line.g++.4 | 189 +++++++++ .../ASPHERE/line/log.21Sep24.line.srd.g++.1 | 363 ++++++++++++++++++ .../ASPHERE/line/log.21Sep24.line.srd.g++.4 | 363 ++++++++++++++++++ .../ASPHERE/line/log.21Sep24.line.srd.g++.8 | 323 ++++++++++++++++ 9 files changed, 1441 insertions(+), 471 deletions(-) delete mode 100644 examples/ASPHERE/line/log.1Feb14.line.g++.8 delete mode 100644 examples/ASPHERE/line/log.1Feb14.line.srd.g++.8 create mode 100644 examples/ASPHERE/line/log.21Sep24.line.g++.1 create mode 100644 examples/ASPHERE/line/log.21Sep24.line.g++.4 create mode 100644 examples/ASPHERE/line/log.21Sep24.line.srd.g++.1 create mode 100644 examples/ASPHERE/line/log.21Sep24.line.srd.g++.4 create mode 100644 examples/ASPHERE/line/log.21Sep24.line.srd.g++.8 diff --git a/examples/ASPHERE/line/in.line b/examples/ASPHERE/line/in.line index f4c672f19c..8d2678aded 100644 --- a/examples/ASPHERE/line/in.line +++ b/examples/ASPHERE/line/in.line @@ -13,11 +13,11 @@ neigh_modify delay 0 every 1 check yes neigh_modify exclude molecule/intra all pair_style line/lj 2.5 -pair_coeff * * 1.0 1.0 1.0 0.25 2.5 +pair_coeff * * 0.25 0.25 1.0 0.25 2.5 fix 2 all rigid molecule langevin 2.0 2.0 1.0 492983 -fix 3 all deform 1 x scale 0.3 y scale 0.3 +fix 3 all deform 5 x scale 0.8 y scale 0.8 fix 4 all enforce2d compute 10 all property/atom end1x end1y end2x end2y @@ -26,7 +26,7 @@ compute 10 all property/atom end1x end1y end2x end2y #dump 2 all custom 500 dump1.line id type & # c_10[1] c_10[2] c_10[3] c_10[4] -timestep 0.004 +timestep 0.001 compute 1 all erotate/asphere compute 2 all ke diff --git a/examples/ASPHERE/line/in.line.srd b/examples/ASPHERE/line/in.line.srd index 6a99ce6bb1..c5eb4d2b73 100644 --- a/examples/ASPHERE/line/in.line.srd +++ b/examples/ASPHERE/line/in.line.srd @@ -21,10 +21,10 @@ set group small mass 0.01 # delete overlaps # must set 1-2 cutoff to non-zero value -pair_style lj/cut 1.5 +pair_style lj/cut 1.5 pair_coeff 1 1 1.0 1.0 pair_coeff 2 2 0.0 1.0 0.0 -pair_coeff 1 2 0.0 1.0 +pair_coeff 1 2 1.0 1.0 delete_atoms overlap 1.5 small big @@ -34,7 +34,7 @@ reset_timestep 0 velocity small create 1.44 87287 loop geom -neighbor 0.3 multi +neighbor 0.8 multi neigh_modify delay 0 every 1 check yes neigh_modify exclude molecule/intra big include big @@ -44,21 +44,21 @@ neigh_modify include big # no pairwise interactions with small particles pair_style line/lj 2.5 -pair_coeff 1 1 1.0 1.0 1.0 1.0 2.5 -pair_coeff 2 2 0.0 0.0 0.0 1.0 0.0 -pair_coeff 1 2 1.0 0.0 0.0 1.0 0.0 +pair_coeff 1 1 1.0 1.0 1.0 1.0 2.5 +pair_coeff 2 2 0.0 0.0 0.0 1.0 0.0 +pair_coeff 1 2 1.0 0.2 1.0 0.2 2.5 # use fix SRD to push small particles out from inside big ones # if comment out, big particles won't see SRD particles -timestep 0.001 +timestep 0.0001 fix 1 big rigid molecule fix 2 small srd 20 big 1.0 0.25 49894 & search 0.2 cubic warn 0.0001 shift yes 49829 & overlap yes collision noslip -fix 3 all deform 1 x scale 0.35 y scale 0.35 +fix 3 all deform 1 x scale 1.25 y scale 1.25 fix 4 all enforce2d # diagnostics @@ -96,12 +96,12 @@ change_box all triclinic fix 2 small srd 20 big 1.0 0.25 49894 & search 0.2 cubic warn 0.0001 shift yes 49829 & - overlap yes collision noslip tstat yes + overlap yes collision noslip #tstat yes #dump 1 all custom 500 dump2.atom.srd id type x y z ix iy iz #dump 2 all custom 500 dump2.line.srd id type & # c_10[1] c_10[2] c_10[3] c_10[4] -fix 3 all deform 1 xy erate 0.05 units box remap v +fix 3 all deform 1 xy erate 0.0002 units box remap v -run 40000 +run 30000 diff --git a/examples/ASPHERE/line/log.1Feb14.line.g++.8 b/examples/ASPHERE/line/log.1Feb14.line.g++.8 deleted file mode 100644 index a3eb6f7791..0000000000 --- a/examples/ASPHERE/line/log.1Feb14.line.g++.8 +++ /dev/null @@ -1,213 +0,0 @@ -LAMMPS (1 Feb 2014) -# Aspherical shear demo - 2d line box and triangle mixture, implicit solvent - -units lj -atom_style line -dimension 2 - -read_data data.line - orthogonal box = (-22.5539 -22.5539 -0.5) to (22.5539 22.5539 0.5) - 4 by 2 by 1 MPI processor grid - reading atoms ... - 350 atoms - 350 lines - -velocity all create 1.44 320984 loop geom - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes -neigh_modify exclude molecule all - -pair_style line/lj 2.5 -pair_coeff * * 1.0 0.25 - -fix 2 all rigid molecule langevin 2.0 2.0 1.0 492983 -100 rigid bodies with 350 atoms - -fix 3 all deform 1 x scale 0.3 y scale 0.3 -fix 4 all enforce2d - -compute 10 all property/atom end1x end1y end2x end2y - -#dump 1 all custom 500 dump1.atom id type x y z ix iy iz -#dump 2 all custom 500 dump1.line id type # c_10[1] c_10[2] c_10[3] c_10[4] - -timestep 0.004 - -compute 1 all erotate/asphere -compute 2 all ke -compute 3 all pe -variable toteng equal (c_1+c_2+c_3)/atoms - -thermo 1000 -thermo_style custom step temp f_2 pe ke c_1 c_2 c_3 v_toteng - -run 10000 -Memory usage per processor = 2.6072 Mbytes -Step Temp 2 PotEng KinEng 1 2 3 toteng - 0 0 1.2780105 0 -0 0.037823677 0.50989511 0 0.54771879 - 1000 0 1.9896906 -0.13333756 -0 0.12630626 0.72641827 -0.13333756 0.71938697 - 2000 0 2.0408541 -0.24906647 -0 0.13199238 0.74265938 -0.24906647 0.62558529 - 3000 0 1.9921323 -0.39759798 -0 0.11671173 0.73705927 -0.39759798 0.45617302 - 4000 0 2.1392159 -0.36475197 -0 0.11923802 0.7975688 -0.36475197 0.55205485 - 5000 0 2.139715 -0.52582091 -0 0.15846417 0.75855653 -0.52582091 0.39119979 - 6000 0 2.1313904 -0.65532027 -0 0.11090422 0.80254883 -0.65532027 0.25813278 - 7000 0 1.9416614 -0.81322598 -0 0.11722471 0.71491587 -0.81322598 0.018914608 - 8000 0 1.9388183 -1.0581149 -0 0.10142762 0.72949452 -1.0581149 -0.22719275 - 9000 0 2.2830265 -1.583347 -0 0.14583927 0.83260066 -1.583347 -0.60490709 - 10000 0 4.1416666 -2.6034045 -0 0.18839177 1.5866082 -2.6034045 -0.82840455 -Loop time of 2.84713 on 8 procs for 10000 steps with 350 atoms - -Pair time (%) = 1.26607 (44.4682) -Neigh time (%) = 0.0163046 (0.572669) -Comm time (%) = 0.786148 (27.612) -Outpt time (%) = 0.000368953 (0.0129588) -Other time (%) = 0.778241 (27.3342) - -Nlocal: 43.75 ave 51 max 39 min -Histogram: 1 2 0 2 0 1 1 0 0 1 -Nghost: 170.25 ave 180 max 160 min -Histogram: 2 1 0 0 0 0 2 0 1 2 -Neighs: 963.125 ave 1209 max 767 min -Histogram: 2 0 2 0 1 0 1 0 1 1 - -Total # of neighbors = 7705 -Ave neighs/atom = 22.0143 -Neighbor list builds = 987 -Dangerous builds = 0 - -#undump 1 -#undump 2 -unfix 3 - -change_box all triclinic - triclinic box = (-6.76616 -6.76616 -0.5) to (6.76616 6.76616 0.5) with tilt (0 0 0) - -#dump 1 all custom 500 dump2.atom id type x y z ix iy iz -#dump 2 all custom 500 dump2.line id type # c_10[1] c_10[2] c_10[3] c_10[4] - -fix 3 all deform 1 xy erate 0.01 units box - -run 100000 -Memory usage per processor = 2.75978 Mbytes -Step Temp 2 PotEng KinEng 1 2 3 toteng - 10000 0 4.1416666 -2.6024092 -0 0.18839177 1.5866082 -2.6024092 -0.82740923 - 11000 0 1.8408319 -3.1031477 -0 0.12073234 0.66819561 -3.1031477 -2.3142198 - 12000 0 2.0793172 -3.0329681 -0 0.086927592 0.80420833 -3.0329681 -2.1418322 - 13000 0 2.2022136 -2.99776 -0 0.14309291 0.8007129 -2.99776 -2.0539542 - 14000 0 1.9510757 -3.094649 -0 0.09482969 0.74134559 -3.094649 -2.2584737 - 15000 0 1.9874689 -3.1431753 -0 0.1083061 0.7434663 -3.1431753 -2.2914029 - 16000 0 1.8484778 -2.9491537 -0 0.079102883 0.71310191 -2.9491537 -2.1569489 - 17000 0 2.1978438 -2.9675694 -0 0.11677634 0.82515673 -2.9675694 -2.0256363 - 18000 0 2.0293397 -2.9860257 -0 0.1287845 0.7409325 -2.9860257 -2.1163087 - 19000 0 2.0077219 -3.005622 -0 0.12697603 0.7334762 -3.005622 -2.1451698 - 20000 0 2.1806369 -3.0622132 -0 0.11066657 0.82389212 -3.0622132 -2.1276545 - 21000 0 1.8156509 -3.1031481 -0 0.10227614 0.67585994 -3.1031481 -2.325012 - 22000 0 2.1028516 -3.0861182 -0 0.098877162 0.80234493 -3.0861182 -2.1848961 - 23000 0 1.8994891 -3.0110243 -0 0.10961187 0.70445488 -3.0110243 -2.1969576 - 24000 0 1.9305389 -3.0057136 -0 0.11735151 0.7100223 -3.0057136 -2.1783398 - 25000 0 1.9553918 -3.0848948 -0 0.13217467 0.70585039 -3.0848948 -2.2468697 - 26000 0 1.8903754 -2.9543658 -0 0.099925113 0.71023579 -2.9543658 -2.1442049 - 27000 0 2.2624684 -3.2416154 -0 0.11398815 0.85564117 -3.2416154 -2.2719861 - 28000 0 2.0335234 -3.1795174 -0 0.10291986 0.76859015 -3.1795174 -2.3080074 - 29000 0 1.7056403 -3.1198739 -0 0.076174496 0.65481419 -3.1198739 -2.3888853 - 30000 0 2.1203465 -3.0863113 -0 0.11355683 0.79516311 -3.0863113 -2.1775914 - 31000 0 1.8446708 -3.2764357 -0 0.11006455 0.68050865 -3.2764357 -2.4858625 - 32000 0 1.7947968 -3.081031 -0 0.087540776 0.68165784 -3.081031 -2.3118324 - 33000 0 2.2576228 -3.1042222 -0 0.15666855 0.81088407 -3.1042222 -2.1366696 - 34000 0 1.8522306 -3.0037311 -0 0.08276626 0.71104684 -3.0037311 -2.209918 - 35000 0 2.0611686 -2.9877406 -0 0.10822003 0.77513794 -2.9877406 -2.1043826 - 36000 0 2.0739798 -2.981184 -0 0.11784198 0.77100651 -2.981184 -2.0923355 - 37000 0 2.2120215 -2.8961216 -0 0.13172943 0.8162798 -2.8961216 -1.9481124 - 38000 0 2.1097357 -2.9746777 -0 0.11881736 0.78535507 -2.9746777 -2.0705053 - 39000 0 1.8928127 -2.9482169 -0 0.10915752 0.70204792 -2.9482169 -2.1370115 - 40000 0 1.8515483 -3.003524 -0 0.096981256 0.69653943 -3.003524 -2.2100033 - 41000 0 1.8569065 -3.0834675 -0 0.10562739 0.6901897 -3.0834675 -2.2876504 - 42000 0 2.2638459 -3.0577224 -0 0.10896442 0.86125524 -3.0577224 -2.0875027 - 43000 0 2.0992151 -3.1219185 -0 0.13280434 0.76685929 -3.1219185 -2.2222548 - 44000 0 2.3479986 -3.0702445 -0 0.14438131 0.86190379 -3.0702445 -2.0639594 - 45000 0 2.0295235 -2.9619688 -0 0.13726365 0.73253213 -2.9619688 -2.092173 - 46000 0 2.0597998 -3.1282569 -0 0.10139093 0.7813804 -3.1282569 -2.2454856 - 47000 0 1.8173541 -3.1122647 -0 0.10380346 0.67506259 -3.1122647 -2.3333986 - 48000 0 1.9650208 -3.22153 -0 0.10115952 0.74099226 -3.22153 -2.3793782 - 49000 0 1.8836303 -3.0781944 -0 0.10561306 0.70165705 -3.0781944 -2.2709243 - 50000 0 1.7799289 -3.1090208 -0 0.10522105 0.65760561 -3.1090208 -2.3461941 - 51000 0 1.7270244 -2.894789 -0 0.079316066 0.66083727 -2.894789 -2.1546357 - 52000 0 2.1036512 -3.0708266 -0 0.11762021 0.7839446 -3.0708266 -2.1692618 - 53000 0 2.1749106 -3.043193 -0 0.11908953 0.81301499 -3.043193 -2.1110885 - 54000 0 1.7245018 -3.1528646 -0 0.11118993 0.62788226 -3.1528646 -2.4137924 - 55000 0 1.7599209 -3.0543405 -0 0.098996756 0.65525507 -3.0543405 -2.3000886 - 56000 0 1.9085953 -3.1072383 -0 0.10931083 0.70865859 -3.1072383 -2.2892689 - 57000 0 1.9682028 -3.131335 -0 0.094973379 0.74854212 -3.131335 -2.2878195 - 58000 0 1.7813545 -3.167275 -0 0.085523136 0.6779145 -3.167275 -2.4038374 - 59000 0 2.0324497 -3.1103534 -0 0.13343285 0.73761703 -3.1103534 -2.2393035 - 60000 0 1.697349 -3.152831 -0 0.086035815 0.64139945 -3.152831 -2.4253957 - 61000 0 2.061537 -3.0730484 -0 0.12753143 0.75598441 -3.0730484 -2.1895325 - 62000 0 1.8186587 -3.1590894 -0 0.096701457 0.68272371 -3.1590894 -2.3796643 - 63000 0 1.9692063 -3.1053354 -0 0.094864849 0.7490807 -3.1053354 -2.2613899 - 64000 0 2.0113722 -3.0898117 -0 0.12640828 0.73560838 -3.0898117 -2.227795 - 65000 0 1.9350085 -3.2290712 -0 0.11850297 0.71078638 -3.2290712 -2.3997819 - 66000 0 2.0569306 -3.0489252 -0 0.12731012 0.75423156 -3.0489252 -2.1673835 - 67000 0 2.0119071 -3.10894 -0 0.099142151 0.76310375 -3.10894 -2.2466941 - 68000 0 2.0615321 -3.167552 -0 0.11066625 0.77284751 -3.167552 -2.2840383 - 69000 0 1.8731077 -3.1864825 -0 0.12982742 0.672933 -3.1864825 -2.3837221 - 70000 0 2.109088 -3.1787326 -0 0.13107619 0.77281866 -3.1787326 -2.2748377 - 71000 0 1.9764202 -3.0731116 -0 0.12035585 0.72668137 -3.0731116 -2.2260744 - 72000 0 1.6460591 -3.0865952 -0 0.09486718 0.61058673 -3.0865952 -2.3811413 - 73000 0 1.9756864 -3.0431747 -0 0.1041775 0.74254526 -3.0431747 -2.196452 - 74000 0 2.0553658 -3.1290715 -0 0.12267262 0.75819842 -3.1290715 -2.2482004 - 75000 0 1.550997 -2.9813403 -0 0.094350599 0.57036238 -2.9813403 -2.3166273 - 76000 0 1.9824851 -3.0057088 -0 0.11621875 0.73341774 -3.0057088 -2.1560723 - 77000 0 1.8451505 -3.0063772 -0 0.12602143 0.66475735 -3.0063772 -2.2155984 - 78000 0 1.934755 -3.0603773 -0 0.11800375 0.71117696 -3.0603773 -2.2311966 - 79000 0 2.1982093 -3.095224 -0 0.12840585 0.81368383 -3.095224 -2.1531343 - 80000 0 1.7547828 -3.0620364 -0 0.092552269 0.65949751 -3.0620364 -2.3099866 - 81000 0 2.1064588 -3.1631358 -0 0.11415036 0.78861768 -3.1631358 -2.2603677 - 82000 0 2.0039288 -3.1190532 -0 0.13374009 0.72508654 -3.1190532 -2.2602266 - 83000 0 1.7749465 -3.2172309 -0 0.11017601 0.65051537 -3.2172309 -2.4565396 - 84000 0 1.7865147 -3.1433093 -0 0.086859958 0.67878922 -3.1433093 -2.3776602 - 85000 0 1.4541199 -3.0123872 -0 0.096301993 0.52689225 -3.0123872 -2.3891929 - 86000 0 2.0345567 -2.9577061 -0 0.11756878 0.7543841 -2.9577061 -2.0857532 - 87000 0 1.9655671 -3.0235755 -0 0.13068174 0.71170417 -3.0235755 -2.1811896 - 88000 0 2.1238733 -3.0972095 -0 0.15660293 0.75362848 -3.0972095 -2.1869781 - 89000 0 1.93413 -3.0018414 -0 0.11736651 0.71154634 -3.0018414 -2.1729285 - 90000 0 2.0106701 -3.0778989 -0 0.1150105 0.74670527 -3.0778989 -2.2161831 - 91000 0 1.9700224 -3.0072749 -0 0.1200151 0.72428023 -3.0072749 -2.1629796 - 92000 0 2.3062898 -3.1245149 -0 0.16045862 0.82795128 -3.1245149 -2.136105 - 93000 0 1.9977984 -3.1072212 -0 0.098381856 0.75781746 -3.1072212 -2.2510219 - 94000 0 1.9684844 -3.0923519 -0 0.11228362 0.73135255 -3.0923519 -2.2487157 - 95000 0 1.8913269 -3.1044766 -0 0.088944817 0.72162386 -3.1044766 -2.293908 - 96000 0 2.139258 -2.9032081 -0 0.12122357 0.7956013 -2.9032081 -1.9863833 - 97000 0 2.1549839 -3.0073823 -0 0.14177897 0.78178555 -3.0073823 -2.0838178 - 98000 0 2.001084 -3.0411655 -0 0.16549603 0.69211139 -3.0411655 -2.1835581 - 99000 0 2.269108 -3.0749812 -0 0.11370514 0.85876972 -3.0749812 -2.1025064 - 100000 0 2.0270482 -3.0802101 -0 0.098599302 0.77013563 -3.0802101 -2.2114752 - 101000 0 1.9412796 -3.1543623 -0 0.11953004 0.71244692 -3.1543623 -2.3223853 - 102000 0 2.0146461 -3.0140006 -0 0.10152606 0.7618937 -3.0140006 -2.1505808 - 103000 0 1.7377282 -3.1862597 -0 0.082111131 0.66262952 -3.1862597 -2.441519 - 104000 0 1.7973897 -3.1055088 -0 0.093370304 0.67693958 -3.1055088 -2.3351989 - 105000 0 2.2615194 -2.9636424 -0 0.12584102 0.84338157 -2.9636424 -1.9944198 - 106000 0 1.8974182 -2.9505576 -0 0.085928679 0.72725057 -2.9505576 -2.1373783 - 107000 0 2.0691161 -3.0804349 -0 0.12411017 0.76265389 -3.0804349 -2.1936708 - 108000 0 2.0457472 -2.981702 -0 0.09308074 0.78366806 -2.981702 -2.1049532 - 109000 0 1.6610604 -3.1463569 -0 0.066318676 0.64556436 -3.1463569 -2.4344738 - 110000 0 1.9606721 -3.080013 -0 0.13164067 0.70864736 -3.080013 -2.2397249 -Loop time of 62.2251 on 8 procs for 100000 steps with 350 atoms - -Pair time (%) = 43.4946 (69.8987) -Neigh time (%) = 0.395421 (0.635469) -Comm time (%) = 10.3551 (16.6414) -Outpt time (%) = 0.00358662 (0.00576394) -Other time (%) = 7.97644 (12.8187) - -Nlocal: 43.75 ave 51 max 33 min -Histogram: 1 0 1 0 0 2 0 1 2 1 -Nghost: 168.375 ave 180 max 155 min -Histogram: 1 1 0 0 1 0 2 2 0 1 -Neighs: 971 ave 1278 max 631 min -Histogram: 1 1 0 1 0 1 2 1 0 1 - -Total # of neighbors = 7768 -Ave neighs/atom = 22.1943 -Neighbor list builds = 7621 -Dangerous builds = 0 diff --git a/examples/ASPHERE/line/log.1Feb14.line.srd.g++.8 b/examples/ASPHERE/line/log.1Feb14.line.srd.g++.8 deleted file mode 100644 index fca6f26af7..0000000000 --- a/examples/ASPHERE/line/log.1Feb14.line.srd.g++.8 +++ /dev/null @@ -1,244 +0,0 @@ -LAMMPS (1 Feb 2014) -# Aspherical shear demo - 2d line boxes, solvated by SRD particles - -units lj -atom_style line -atom_modify first big -dimension 2 - -read_data data.line.srd - orthogonal box = (-28.7968 -28.7968 -0.5) to (28.7968 28.7968 0.5) - 4 by 2 by 1 MPI processor grid - reading atoms ... - 400 atoms - 400 lines - -# add small particles as hi density lattice - -lattice sq 0.4 -Lattice spacing in x,y,z = 1.58114 1.58114 1.58114 -region plane block INF INF INF INF -0.001 0.001 -lattice sq 10.0 -Lattice spacing in x,y,z = 0.316228 0.316228 0.316228 -create_atoms 2 region plane -Created 33489 atoms - -group big type 1 -400 atoms in group big -group small type 2 -33489 atoms in group small -set group small mass 0.01 - 33489 settings made for mass - -# delete overlaps -# must set 1-2 cutoff to non-zero value - -pair_style lj/cut 1.5 -pair_coeff 1 1 1.0 1.0 -pair_coeff 2 2 0.0 1.0 0.0 -pair_coeff 1 2 0.0 1.0 - -delete_atoms overlap 1.5 small big -Deleted 13605 atoms, new total = 20284 - -# SRD run - -reset_timestep 0 - -velocity small create 1.44 87287 loop geom - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes -neigh_modify exclude molecule big include big - -communicate multi group big vel yes -neigh_modify include big - -# no pairwise interactions with small particles - -pair_style line/lj 2.5 -pair_coeff 1 1 1.0 1.0 -pair_coeff 2 2 0.0 1.0 0.0 -pair_coeff 1 2 0.0 1.0 0.0 - -# use fix SRD to push small particles out from inside big ones -# if comment out, big particles won't see SRD particles - -timestep 0.001 - -fix 1 big rigid molecule -100 rigid bodies with 400 atoms -fix 2 small srd 20 big 1.0 0.25 49894 search 0.2 cubic warn 0.0001 shift yes 49829 overlap yes collision noslip - -fix 3 all deform 1 x scale 0.35 y scale 0.35 -fix 4 all enforce2d - -# diagnostics - -compute tsmall small temp/deform -compute tbig big temp -variable pebig equal pe*atoms/count(big) -variable ebig equal etotal*atoms/count(big) - -compute 1 big erotate/asphere -compute 2 all ke -compute 3 all pe -variable toteng equal (c_1+c_2+c_3)/atoms - -thermo 1000 -thermo_style custom step temp c_tsmall f_2[9] c_1 etotal v_pebig v_ebig press -thermo_modify temp tbig -WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:439) - -compute 10 big property/atom end1x end1y end2x end2y - -#dump 1 all custom 500 dump1.atom.srd id type x y z ix iy iz -#dump 2 all custom 500 dump1.line.srd id type # c_10[1] c_10[2] c_10[3] c_10[4] - -run 10000 -WARNING: Using fix srd with box deformation but no SRD thermostat (../fix_srd.cpp:385) -SRD info: - SRD/big particles = 19884 400 - big particle diameter max/min = 1.99882 0.503306 - SRD temperature & lamda = 1 0.2 - SRD max distance & max velocity = 0.8 40 - SRD grid counts: 230 230 1 - SRD grid size: request, actual (xyz) = 0.25, 0.250407 0.250407 1 - SRD per actual grid cell = 0.444963 - SRD viscosity = 4.2356 - big/SRD mass density ratio = 14.0918 -WARNING: SRD bin size for fix srd differs from user request (../fix_srd.cpp:2853) -WARNING: Fix srd grid size > 1/4 of big particle diameter (../fix_srd.cpp:2875) - # of rescaled SRD velocities = 0 - ave/max small velocity = 15.906 29.1054 - ave/max big velocity = 0 0 -WARNING: Using compute temp/deform with inconsistent fix deform remap option (../compute_temp_deform.cpp:76) -Memory usage per processor = 7.79007 Mbytes -Step Temp tsmall 2[9] 1 TotEng pebig ebig Press - 0 0 1.4528554 0 0 0 0 0 0 - 1000 0 1.1122612 1.1071958 0.00058011072 0 0 0 0.32625408 - 2000 0 1.0254475 1.0231236 0.00072347646 -2.3144253e-06 -0.00011736451 -0.00011736451 0.44526308 - 3000 0 1.0089214 0.99966408 0.00061511441 -0.00023298189 -0.011814512 -0.011814512 0.87208025 - 4000 0 1.0066185 0.99391102 0.00079065587 -0.0021630644 -0.10968899 -0.10968899 1.3901494 - 5000 0 1.0109003 1.0009124 0.00071588733 -0.0040023493 -0.20295913 -0.20295913 1.2736445 - 6000 0 1.0119642 1.0105049 0.00080741361 -0.0067908165 -0.34436231 -0.34436231 2.5492857 - 7000 0 1.0048989 0.98912274 0.00098851463 -0.010933999 -0.55446309 -0.55446309 3.5707613 - 8000 0 1.0021597 0.99377939 0.0008405671 -0.015690841 -0.79568252 -0.79568252 6.685381 - 9000 0 1.0197546 1.00114 0.0012645557 -0.021124602 -1.0712286 -1.0712286 18.907993 - 10000 0 1.0401079 1.0184189 0.0036111452 0.0099395852 0.50403637 0.50403637 96.909257 -Loop time of 3.93391 on 8 procs for 10000 steps with 20284 atoms - -Pair time (%) = 0.110261 (2.80284) -Neigh time (%) = 0.32853 (8.35124) -Comm time (%) = 0.199613 (5.07416) -Outpt time (%) = 0.00108692 (0.0276295) -Other time (%) = 3.29442 (83.7441) - -Nlocal: 2535.5 ave 2850 max 2226 min -Histogram: 1 0 1 1 1 1 1 0 1 1 -Nghost: 109.25 ave 117 max 102 min -Histogram: 1 0 2 0 1 1 1 1 0 1 -Neighs: 526 ave 665 max 407 min -Histogram: 1 2 0 1 0 1 1 1 0 1 - -Total # of neighbors = 4208 -Ave neighs/atom = 0.207454 -Neighbor list builds = 522 -Dangerous builds = 0 - -#undump 1 -#undump 2 -unfix 3 - -change_box all triclinic - triclinic box = (-10.0789 -10.0789 -0.5) to (10.0789 10.0789 0.5) with tilt (0 0 0) - -fix 2 small srd 20 big 1.0 0.25 49894 search 0.2 cubic warn 0.0001 shift yes 49829 overlap yes collision noslip tstat yes - -#dump 1 all custom 500 dump2.atom.srd id type x y z ix iy iz -#dump 2 all custom 500 dump2.line.srd id type # c_10[1] c_10[2] c_10[3] c_10[4] - -fix 3 all deform 1 xy erate 0.05 units box remap v - -run 40000 -SRD info: - SRD/big particles = 19884 400 - big particle diameter max/min = 1.99882 0.503306 - SRD temperature & lamda = 1 0.2 - SRD max distance & max velocity = 0.8 40 - SRD grid counts: 81 81 1 - SRD grid size: request, actual (xyz) = 0.25, 0.248861 0.248861 1 - SRD per actual grid cell = -11.3331 - SRD viscosity = -1920.36 - big/SRD mass density ratio = -0.546468 -WARNING: SRD bin size for fix srd differs from user request (../fix_srd.cpp:2853) -WARNING: Fix srd grid size > 1/4 of big particle diameter (../fix_srd.cpp:2875) -WARNING: Fix srd viscosity < 0.0 due to low SRD density (../fix_srd.cpp:2877) - # of rescaled SRD velocities = 1 - ave/max small velocity = 12.724 40 - ave/max big velocity = 1.54523 5.36901 -Memory usage per processor = 4.23847 Mbytes -Step Temp tsmall 2[9] 1 TotEng pebig ebig Press - 10000 0 1.0277413 0 0.0036111452 0.010135973 0.51399517 0.51399517 60.794865 - 11000 0 1.0024742 1 0.00040482851 -0.031643325 -1.604633 -1.604633 55.531632 - 12000 0 1.0036177 1 0.00036416993 -0.030844063 -1.5641024 -1.5641024 56.694788 - 13000 0 1.0043067 1 0.00068862721 -0.030673787 -1.5554677 -1.5554677 56.852537 - 14000 0 1.0042533 1 0.00050997053 -0.035967153 -1.8238943 -1.8238943 51.254109 - 15000 0 1.003956 1 0.00048458218 -0.038060147 -1.9300301 -1.9300301 50.346943 - 16000 0 1.0059929 1 0.0004740426 -0.037433402 -1.8982478 -1.8982478 49.82532 - 17000 0 1.0042401 1 0.00039855238 -0.034314446 -1.7400855 -1.7400855 48.430648 - 18000 0 1.0025952 1 0.00046207703 -0.034166102 -1.732563 -1.732563 53.883613 - 19000 0 1.0025881 1 0.00034818943 -0.037341367 -1.8935807 -1.8935807 48.90662 - 20000 0 1.0009932 1 0.00031244041 -0.035274728 -1.7887814 -1.7887814 47.665935 - 21000 0 1.0025603 1 0.0005514826 -0.034350221 -1.7418997 -1.7418997 63.290704 - 22000 0 1.0038575 1 0.00034453716 -0.03576596 -1.8136918 -1.8136918 49.805726 - 23000 0 1.0030321 1 0.00049535709 -0.035873083 -1.819124 -1.819124 48.973244 - 24000 0 1.0048593 1 0.00034225992 -0.03322158 -1.6846663 -1.6846663 52.557383 - 25000 0 1.0024423 1 0.00059157362 -0.030152319 -1.5290241 -1.5290241 56.733821 - 26000 0 1.0022703 1 0.00047512976 -0.029563064 -1.499143 -1.499143 56.271943 - 27000 0 1.0024537 1 0.00054158319 -0.02957039 -1.4995145 -1.4995145 55.246787 - 28000 0 1.0023325 1 0.00051129428 -0.035115211 -1.7806924 -1.7806924 49.718172 - 29000 0 1.002865 1 0.00056728135 -0.035484703 -1.7994293 -1.7994293 48.387401 - 30000 0 1.0022693 1 0.00040284402 -0.033844303 -1.7162446 -1.7162446 50.486676 - 31000 0 1.0037106 1 0.00056291948 -0.036529699 -1.852421 -1.852421 52.011803 - 32000 0 1.0022542 1 0.00041877447 -0.036903458 -1.8713743 -1.8713743 52.712289 - 33000 0 1.0021364 1 0.00040871451 -0.033616728 -1.7047043 -1.7047043 55.199593 - 34000 0 1.003779 1 0.00040667148 -0.031745412 -1.6098098 -1.6098098 51.055261 - 35000 0 1.0015547 1 0.00042509365 -0.033603064 -1.7040114 -1.7040114 53.887389 - 36000 0 1.0024849 1 0.00040589851 -0.032151258 -1.6303903 -1.6303903 55.673615 - 37000 0 1.0038204 1 0.00040542177 -0.033643242 -1.7060488 -1.7060488 51.834694 - 38000 0 1.0031777 1 0.00040237126 -0.034711811 -1.7602359 -1.7602359 56.275778 - 39000 0 1.002777 1 0.00051021239 -0.034375104 -1.7431615 -1.7431615 48.461145 - 40000 0 1.0053762 1 0.00041566465 -0.036016384 -1.8263908 -1.8263908 48.937456 - 41000 0 1.0039078 1 0.00049726673 -0.036481888 -1.8499966 -1.8499966 49.290465 - 42000 0 1.0033408 1 0.00045236191 -0.034254524 -1.7370469 -1.7370469 52.146603 - 43000 0 1.0039893 1 0.00048362351 -0.032519474 -1.6490625 -1.6490625 53.320599 - 44000 0 1.0036667 1 0.00046834006 -0.031099875 -1.5770747 -1.5770747 55.907531 - 45000 0 1.0035765 1 0.0005195031 -0.029559708 -1.4989728 -1.4989728 56.191165 - 46000 0 1.004514 1 0.00050134348 -0.028852909 -1.463131 -1.463131 57.547696 - 47000 0 1.003864 1 0.00038963389 -0.031339229 -1.5892123 -1.5892123 55.775764 - 48000 0 1.003145 1 0.00035436452 -0.032390682 -1.6425315 -1.6425315 55.233354 - 49000 0 1.0042615 1 0.00053161075 -0.029960468 -1.5192953 -1.5192953 54.611685 - 50000 0 1.0037096 1 0.00031191389 -0.02942011 -1.4918938 -1.4918938 58.653762 -Loop time of 27.1275 on 8 procs for 40000 steps with 20284 atoms - -Pair time (%) = 1.54277 (5.68709) -Neigh time (%) = 1.26864 (4.67658) -Comm time (%) = 1.19871 (4.4188) -Outpt time (%) = 0.00421953 (0.0155544) -Other time (%) = 23.1132 (85.202) - -Nlocal: 2535.5 ave 2670 max 2406 min -Histogram: 1 1 1 0 0 2 1 1 0 1 -Nghost: 114.5 ave 124 max 103 min -Histogram: 1 0 1 0 2 1 0 1 0 2 -Neighs: 521.5 ave 692 max 442 min -Histogram: 3 1 1 1 0 0 0 1 0 1 - -Total # of neighbors = 4172 -Ave neighs/atom = 0.205679 -Neighbor list builds = 2002 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - diff --git a/examples/ASPHERE/line/log.21Sep24.line.g++.1 b/examples/ASPHERE/line/log.21Sep24.line.g++.1 new file mode 100644 index 0000000000..474e1d37a4 --- /dev/null +++ b/examples/ASPHERE/line/log.21Sep24.line.g++.1 @@ -0,0 +1,189 @@ +LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-296-g061c80104a-modified) + using 1 OpenMP thread(s) per MPI task +# Aspherical shear demo - 2d line box and triangle mixture, implicit solvent + +units lj +atom_style line +dimension 2 + +read_data data.line +Reading data file ... + orthogonal box = (-22.553882 -22.553882 -0.5) to (22.553882 22.553882 0.5) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 350 atoms + 350 lines + read_data CPU = 0.003 seconds + +velocity all create 1.44 320984 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes +neigh_modify exclude molecule/intra all + +pair_style line/lj 2.5 +pair_coeff * * 0.25 0.25 1.0 0.25 2.5 + +fix 2 all rigid molecule langevin 2.0 2.0 1.0 492983 + 100 rigid bodies with 350 atoms + +fix 3 all deform 5 x scale 0.8 y scale 0.8 +fix 4 all enforce2d + +compute 10 all property/atom end1x end1y end2x end2y + +#dump 1 all custom 500 dump1.atom id type x y z ix iy iz +#dump 2 all custom 500 dump1.line id type # c_10[1] c_10[2] c_10[3] c_10[4] + +timestep 0.001 + +compute 1 all erotate/asphere +compute 2 all ke +compute 3 all pe +variable toteng equal (c_1+c_2+c_3)/atoms + +compute_modify thermo_temp extra/dof -350 + +thermo 1000 +thermo_style custom step f_2 pe ke c_1 c_2 c_3 v_toteng + +run 10000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282–-3297} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 33 33 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair line/lj, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.742 | 4.742 | 4.742 Mbytes + Step f_2 PotEng KinEng c_1 c_2 c_3 v_toteng + 0 1.1872976 0 0.46543528 0.03617212 0.46543528 0 0.5016074 + 1000 1.9084412 -0.001043719 0.71003395 0.089891202 0.71003395 -0.001043719 0.79888143 + 2000 2.31668 -0.020711665 0.83611544 0.13062287 0.83611544 -0.020711665 0.94602664 + 3000 2.3094506 -0.062018072 0.80584123 0.15326943 0.80584123 -0.062018072 0.8970926 + 4000 2.4383442 -0.053659995 0.86864073 0.14696993 0.86864073 -0.053659995 0.96195067 + 5000 2.5885917 -0.15612821 0.90351683 0.17156633 0.90351683 -0.15612821 0.91895495 + 6000 2.1187379 -0.072041135 0.76933527 0.11557939 0.76933527 -0.072041135 0.81287353 + 7000 2.1407592 -0.057727294 0.75154343 0.13827066 0.75154343 -0.057727294 0.8320868 + 8000 2.0661844 -0.097529608 0.71093839 0.14547433 0.71093839 -0.097529608 0.75888311 + 9000 2.1574445 -0.052890857 0.78826145 0.11363136 0.78826145 -0.052890857 0.84900195 + 10000 2.473097 -0.092376489 0.85756337 0.16861278 0.85756337 -0.092376489 0.93379965 +Loop time of 1.16704 on 1 procs for 10000 steps with 350 atoms + +Performance: 740334.372 tau/day, 8568.685 timesteps/s, 2.999 Matom-step/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.80757 | 0.80757 | 0.80757 | 0.0 | 69.20 +Neigh | 0.0090046 | 0.0090046 | 0.0090046 | 0.0 | 0.77 +Comm | 0.011808 | 0.011808 | 0.011808 | 0.0 | 1.01 +Output | 0.000194 | 0.000194 | 0.000194 | 0.0 | 0.02 +Modify | 0.3317 | 0.3317 | 0.3317 | 0.0 | 28.42 +Other | | 0.006768 | | | 0.58 + +Nlocal: 350 ave 350 max 350 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 101 ave 101 max 101 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 853 ave 853 max 853 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 853 +Ave neighs/atom = 2.4371429 +Neighbor list builds = 274 +Dangerous builds = 0 + +#undump 1 +#undump 2 +unfix 3 + +change_box all triclinic +Changing box ... + triclinic box = (-18.043106 -18.043106 -0.5) to (18.043106 18.043106 0.5) with tilt (0 0 0) + +#dump 1 all custom 500 dump2.atom id type x y z ix iy iz +#dump 2 all custom 500 dump2.line id type # c_10[1] c_10[2] c_10[3] c_10[4] + +fix 3 all deform 1 xy erate 0.01 units box + +run 10000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 26 26 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair line/lj, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton/tri + stencil: half/bin/2d/tri + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.756 | 4.756 | 4.756 Mbytes + Step f_2 PotEng KinEng c_1 c_2 c_3 v_toteng + 10000 2.473097 -0.092380532 0.85753671 0.16863499 0.85753671 -0.092380532 0.93379117 + 11000 2.5185915 -0.1015737 0.84230876 0.197573 0.84230876 -0.1015737 0.93830806 + 12000 2.5971728 -0.13087195 0.90608898 0.17248755 0.90608898 -0.13087195 0.94770458 + 13000 2.5065714 -0.14666584 0.83804307 0.19683483 0.83804307 -0.14666584 0.88821206 + 14000 2.1672357 -0.10720878 0.79713452 0.10973398 0.79713452 -0.10720878 0.79965972 + 15000 2.3444438 -0.14780285 0.81642139 0.15695019 0.81642139 -0.14780285 0.82556873 + 16000 2.2672973 -0.12590007 0.76672668 0.17081014 0.76672668 -0.12590007 0.81163675 + 17000 2.3999651 -0.15464102 0.85708567 0.14289234 0.85708567 -0.15464102 0.84533699 + 18000 2.2024356 -0.14077779 0.76727873 0.14718521 0.76727873 -0.14077779 0.77368615 + 19000 2.5411572 -0.092014576 0.85750101 0.19297197 0.85750101 -0.092014576 0.95845841 + 20000 2.2113691 -0.11944862 0.77295445 0.14564597 0.77295445 -0.11944862 0.79915181 +Loop time of 1.76388 on 1 procs for 10000 steps with 350 atoms + +Performance: 489827.896 tau/day, 5669.304 timesteps/s, 1.984 Matom-step/s +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.3668 | 1.3668 | 1.3668 | 0.0 | 77.49 +Neigh | 0.018849 | 0.018849 | 0.018849 | 0.0 | 1.07 +Comm | 0.013338 | 0.013338 | 0.013338 | 0.0 | 0.76 +Output | 0.00020434 | 0.00020434 | 0.00020434 | 0.0 | 0.01 +Modify | 0.35698 | 0.35698 | 0.35698 | 0.0 | 20.24 +Other | | 0.007667 | | | 0.43 + +Nlocal: 350 ave 350 max 350 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 119 ave 119 max 119 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 997 ave 997 max 997 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 997 +Ave neighs/atom = 2.8485714 +Neighbor list builds = 283 +Dangerous builds = 0 +Total wall time: 0:00:02 diff --git a/examples/ASPHERE/line/log.21Sep24.line.g++.4 b/examples/ASPHERE/line/log.21Sep24.line.g++.4 new file mode 100644 index 0000000000..3b5ac63fa7 --- /dev/null +++ b/examples/ASPHERE/line/log.21Sep24.line.g++.4 @@ -0,0 +1,189 @@ +LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-296-g061c80104a-modified) + using 1 OpenMP thread(s) per MPI task +# Aspherical shear demo - 2d line box and triangle mixture, implicit solvent + +units lj +atom_style line +dimension 2 + +read_data data.line +Reading data file ... + orthogonal box = (-22.553882 -22.553882 -0.5) to (22.553882 22.553882 0.5) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 350 atoms + 350 lines + read_data CPU = 0.003 seconds + +velocity all create 1.44 320984 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes +neigh_modify exclude molecule/intra all + +pair_style line/lj 2.5 +pair_coeff * * 0.25 0.25 1.0 0.25 2.5 + +fix 2 all rigid molecule langevin 2.0 2.0 1.0 492983 + 100 rigid bodies with 350 atoms + +fix 3 all deform 5 x scale 0.8 y scale 0.8 +fix 4 all enforce2d + +compute 10 all property/atom end1x end1y end2x end2y + +#dump 1 all custom 500 dump1.atom id type x y z ix iy iz +#dump 2 all custom 500 dump1.line id type # c_10[1] c_10[2] c_10[3] c_10[4] + +timestep 0.001 + +compute 1 all erotate/asphere +compute 2 all ke +compute 3 all pe +variable toteng equal (c_1+c_2+c_3)/atoms + +compute_modify thermo_temp extra/dof -350 + +thermo 1000 +thermo_style custom step f_2 pe ke c_1 c_2 c_3 v_toteng + +run 10000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282–-3297} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 33 33 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair line/lj, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.736 | 4.736 | 4.736 Mbytes + Step f_2 PotEng KinEng c_1 c_2 c_3 v_toteng + 0 1.1872976 0 0.46543528 0.03617212 0.46543528 0 0.5016074 + 1000 1.9084412 -0.001043719 0.71003395 0.089891202 0.71003395 -0.001043719 0.79888143 + 2000 2.31668 -0.020711665 0.83611544 0.13062287 0.83611544 -0.020711665 0.94602664 + 3000 2.3094506 -0.062018072 0.80584123 0.15326943 0.80584123 -0.062018072 0.8970926 + 4000 2.4383442 -0.053659995 0.86864073 0.14696993 0.86864073 -0.053659995 0.96195067 + 5000 2.5885917 -0.15612821 0.90351683 0.17156633 0.90351683 -0.15612821 0.91895494 + 6000 2.118738 -0.072041141 0.76933528 0.1155794 0.76933528 -0.072041141 0.81287354 + 7000 2.1407609 -0.057727453 0.75154404 0.13827078 0.75154404 -0.057727453 0.83208737 + 8000 2.066348 -0.097639137 0.71096217 0.14551295 0.71096217 -0.097639137 0.75883597 + 9000 2.1969096 -0.050133795 0.8028133 0.11559948 0.8028133 -0.050133795 0.86827899 + 10000 2.3932442 -0.098008752 0.83753779 0.15678193 0.83753779 -0.098008752 0.89631097 +Loop time of 0.596624 on 4 procs for 10000 steps with 350 atoms + +Performance: 1448149.372 tau/day, 16760.988 timesteps/s, 5.866 Matom-step/s +98.2% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.17419 | 0.21073 | 0.27006 | 7.8 | 35.32 +Neigh | 0.0015899 | 0.0018079 | 0.0020932 | 0.5 | 0.30 +Comm | 0.041688 | 0.101 | 0.13805 | 11.3 | 16.93 +Output | 0.00011945 | 0.0001262 | 0.000143 | 0.0 | 0.02 +Modify | 0.26906 | 0.27183 | 0.27467 | 0.4 | 45.56 +Other | | 0.01113 | | | 1.87 + +Nlocal: 87.5 ave 94 max 80 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Nghost: 54.5 ave 67 max 42 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Neighs: 212.75 ave 286 max 122 min +Histogram: 1 0 0 1 0 0 0 0 1 1 + +Total # of neighbors = 851 +Ave neighs/atom = 2.4314286 +Neighbor list builds = 273 +Dangerous builds = 0 + +#undump 1 +#undump 2 +unfix 3 + +change_box all triclinic +Changing box ... + triclinic box = (-18.043106 -18.043106 -0.5) to (18.043106 18.043106 0.5) with tilt (0 0 0) + +#dump 1 all custom 500 dump2.atom id type x y z ix iy iz +#dump 2 all custom 500 dump2.line id type # c_10[1] c_10[2] c_10[3] c_10[4] + +fix 3 all deform 1 xy erate 0.01 units box + +run 10000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 26 26 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair line/lj, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton/tri + stencil: half/bin/2d/tri + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.752 | 4.752 | 4.752 Mbytes + Step f_2 PotEng KinEng c_1 c_2 c_3 v_toteng + 10000 2.3932442 -0.098029446 0.83751359 0.1568021 0.83751359 -0.098029446 0.89628624 + 11000 2.4541893 -0.15538223 0.82053681 0.19271549 0.82053681 -0.15538223 0.85787007 + 12000 2.4124449 -0.14024177 0.84559598 0.15692416 0.84559598 -0.14024177 0.86227837 + 13000 2.2095814 -0.10822636 0.73930104 0.173052 0.73930104 -0.10822636 0.80412668 + 14000 2.0946831 -0.087303541 0.77743494 0.10023865 0.77743494 -0.087303541 0.79037005 + 15000 2.0911016 -0.11524594 0.74044758 0.12978235 0.74044758 -0.11524594 0.75498398 + 16000 1.9736428 -0.17259563 0.67852978 0.13943094 0.67852978 -0.17259563 0.64536509 + 17000 2.3284367 -0.17673537 0.77018991 0.1897596 0.77018991 -0.17673537 0.78321414 + 18000 2.3178564 -0.16634746 0.81488323 0.1487365 0.81488323 -0.16634746 0.79727227 + 19000 2.7497251 -0.18254513 1.0041125 0.14528424 1.0041125 -0.18254513 0.96685165 + 20000 2.3897059 -0.12664177 0.8390411 0.15426546 0.8390411 -0.12664177 0.86666479 +Loop time of 0.79519 on 4 procs for 10000 steps with 350 atoms + +Performance: 1086533.223 tau/day, 12575.616 timesteps/s, 4.401 Matom-step/s +98.2% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.26601 | 0.35051 | 0.443 | 12.3 | 44.08 +Neigh | 0.0029891 | 0.0036725 | 0.0040631 | 0.7 | 0.46 +Comm | 0.049744 | 0.14268 | 0.22734 | 19.3 | 17.94 +Output | 0.00013783 | 0.00014503 | 0.00016304 | 0.0 | 0.02 +Modify | 0.27963 | 0.28446 | 0.29049 | 0.8 | 35.77 +Other | | 0.01372 | | | 1.73 + +Nlocal: 87.5 ave 101 max 75 min +Histogram: 1 0 1 0 0 0 1 0 0 1 +Nghost: 61.5 ave 67 max 50 min +Histogram: 1 0 0 0 0 0 0 0 2 1 +Neighs: 244.75 ave 268 max 198 min +Histogram: 1 0 0 0 0 0 0 1 0 2 + +Total # of neighbors = 979 +Ave neighs/atom = 2.7971429 +Neighbor list builds = 289 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/examples/ASPHERE/line/log.21Sep24.line.srd.g++.1 b/examples/ASPHERE/line/log.21Sep24.line.srd.g++.1 new file mode 100644 index 0000000000..cf77473a7f --- /dev/null +++ b/examples/ASPHERE/line/log.21Sep24.line.srd.g++.1 @@ -0,0 +1,363 @@ +LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-296-g061c80104a-modified) + using 1 OpenMP thread(s) per MPI task +# Aspherical shear demo - 2d line boxes, solvated by SRD particles + +units lj +atom_style line +atom_modify first big +dimension 2 + +read_data data.line.srd +Reading data file ... + orthogonal box = (-28.796757 -28.796757 -0.5) to (28.796757 28.796757 0.5) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 400 atoms + 400 lines + read_data CPU = 0.003 seconds + +# add small particles as hi density lattice + +lattice sq 0.4 +Lattice spacing in x,y,z = 1.5811388 1.5811388 1.5811388 +region plane block INF INF INF INF -0.001 0.001 +lattice sq 10.0 +Lattice spacing in x,y,z = 0.31622777 0.31622777 0.31622777 +create_atoms 2 region plane +Created 33489 atoms + using lattice units in orthogonal box = (-28.796757 -28.796757 -0.5) to (28.796757 28.796757 0.5) + create_atoms CPU = 0.003 seconds + +group big type 1 +400 atoms in group big +group small type 2 +33489 atoms in group small +set group small mass 0.01 +Setting atom values ... + 33489 settings made for mass + +# delete overlaps +# must set 1-2 cutoff to non-zero value + +pair_style lj/cut 1.5 +pair_coeff 1 1 1.0 1.0 +pair_coeff 2 2 0.0 1.0 0.0 +pair_coeff 1 2 1.0 1.0 + +delete_atoms overlap 1.5 small big +System init for delete_atoms ... +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.8 + ghost atom cutoff = 1.8 + binsize = 0.9, bins = 64 64 2 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) command delete_atoms, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/2d + bin: standard + (2) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d + bin: standard +WARNING: Delete_atoms cutoff > minimum neighbor cutoff (src/delete_atoms.cpp:313) +Deleted 13605 atoms, new total = 20284 + +# SRD run + +reset_timestep 0 + +velocity small create 1.44 87287 loop geom + +neighbor 0.8 multi +neigh_modify delay 0 every 1 check yes +neigh_modify exclude molecule/intra big include big + +comm_modify mode multi group big vel yes +neigh_modify include big + +# no pairwise interactions with small particles + +pair_style line/lj 2.5 +pair_coeff 1 1 1.0 1.0 1.0 1.0 2.5 +pair_coeff 2 2 0.0 0.0 0.0 1.0 0.0 +pair_coeff 1 2 1.0 0.2 1.0 0.2 2.5 + +# use fix SRD to push small particles out from inside big ones +# if comment out, big particles won't see SRD particles + +timestep 0.0001 + +fix 1 big rigid molecule + 100 rigid bodies with 400 atoms +fix 2 small srd 20 big 1.0 0.25 49894 search 0.2 cubic warn 0.0001 shift yes 49829 overlap yes collision noslip + +fix 3 all deform 1 x scale 1.25 y scale 1.25 +fix 4 all enforce2d + +# diagnostics + +compute tsmall small temp/deform +compute tbig big temp +variable pebig equal pe*atoms/count(big) +variable ebig equal etotal*atoms/count(big) + +compute_modify tbig extra/dof -350 + +compute 1 big erotate/asphere +compute 2 all ke +compute 3 all pe +variable toteng equal (c_1+c_2+c_3)/atoms + +thermo 1000 +thermo_style custom step c_tsmall f_2[9] c_1 etotal v_pebig v_ebig press +thermo_modify temp tbig +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:533) + +compute 10 big property/atom end1x end1y end2x end2y + +#dump 1 all custom 500 dump1.atom.srd id type x y z ix iy iz +#dump 2 all custom 500 dump1.line.srd id type # c_10[1] c_10[2] c_10[3] c_10[4] + +run 10000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282–-3297} +} + +- neighbor multi command: doi:10.1016/j.cpc.2008.03.005, doi:10.1007/s40571-020-00361-2 + +@Article{Intveld08, + author = {in 't Veld, P. J. and S. J.~Plimpton and G. S. Grest}, + title = {Accurate and Efficient Methods for Modeling Colloidal + Mixtures in an Explicit Solvent using Molecular Dynamics}, + journal = {Comput.\ Phys.\ Commut.}, + year = 2008, + volume = 179, + pages = {320--329} +} + +@article{Shire2020, + author = {Shire, Tom and Hanley, Kevin J. and Stratford, Kevin}, + title = {{DEM} Simulations of Polydisperse Media: Efficient Contact + Detection Applied to Investigate the Quasi-Static Limit}, + journal = {Computational Particle Mechanics}, + year = {2020} +@article{Monti2022, + author = {Monti, Joseph M. and Clemmer, Joel T. and Srivastava, + Ishan and Silbert, Leonardo E. and Grest, Gary S. + and Lechman, Jeremy B.}, + title = {Large-scale frictionless jamming with power-law particle + size distributions}, + journal = {Phys. Rev. E}, + volume = {106} + issue = {3} + year = {2022} +} + +- fix srd command: doi:10.1063/1.3419070 + +@Article{Petersen10, + author = {M. K. Petersen and J. B. Lechman and S. J. Plimpton and + G. S. Grest and in 't Veld, P. J. and P. R. Schunk}, + title = {Mesoscale Hydrodynamics via Stochastic Rotation + Dynamics: Comparison with {L}ennard-{J}ones Fluid}, + journal = {J.~Chem.\ Phys.}, + year = 2010, + volume = 132, + pages = 174106 +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +WARNING: Using compute temp/deform with inconsistent fix deform remap option (src/compute_temp_deform.cpp:71) +WARNING: Using fix srd with box deformation but no SRD thermostat (src/SRD/fix_srd.cpp:405) +SRD info: + SRD/big particles = 19884 400 + big particle diameter max/min = 1.9988171 0.50330564 + SRD temperature & lamda = 1 0.02 + SRD max distance & max velocity = 0.08 40 + SRD grid counts: 230 230 1 + SRD grid size: request, actual (xyz) = 0.25, 0.25040659 0.25040659 1 + SRD per actual grid cell = 0.45503978 + SRD viscosity = 0.92062623 + big/SRD mass density ratio = 12.298053 +WARNING: SRD bin size for fix srd differs from user request (src/SRD/fix_srd.cpp:2809) +WARNING: Fix srd grid size > 1/4 of big particle diameter (src/SRD/fix_srd.cpp:2830) + # of rescaled SRD velocities = 0 + ave/max small velocity = 15.906001 29.105426 + ave/max big velocity = 0 0 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.3 + ghost atom cutoff = 3.3 + binsize = 1.65, bins = 35 35 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair line/lj, perpetual + attributes: half, newton on + pair build: half/multi/atomonly/newton + stencil: half/multi/2d + bin: multi +Per MPI rank memory allocation (min/avg/max) = 43.18 | 43.18 | 43.18 Mbytes + Step c_tsmall f_2[9] c_1 TotEng v_pebig v_ebig Press + 0 1.6084386 0 0 0 0 0 0 + 1000 1.4566787 1.2042825 0.00015900089 0.0011955837 0 0.060628048 0.75322967 + 2000 1.3561018 1.2092936 0.00026739313 0.0020783306 0 0.10539215 0.53247025 + 3000 1.3327447 1.1696777 0.0003215116 0.0024935719 0 0.12644903 0.32024668 + 4000 1.3031273 1.1385596 0.00037337107 0.0031214473 0 0.15828859 0.64066244 + 5000 1.28204 1.0983763 0.00047966362 0.0033295434 0 0.16884114 0.32103666 + 6000 1.2654396 1.0969562 0.00049917373 0.0037382387 0 0.18956609 0.16211614 + 7000 1.2401503 1.1232046 0.00045137168 0.0037522201 0 0.19027508 0.014071672 + 8000 1.2349025 1.059008 0.00056648801 0.0039664742 0 0.20113991 0.24483817 + 9000 1.2272907 1.0371006 0.00056271544 0.0037847074 0 0.19192251 0.032968056 + 10000 1.2153817 1.0209113 0.00053291164 0.0037197691 0 0.18862949 0.3237698 +Loop time of 6.0346 on 1 procs for 10000 steps with 20284 atoms + +Performance: 14317.424 tau/day, 1657.109 timesteps/s, 33.613 Matom-step/s +96.2% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.10636 | 0.10636 | 0.10636 | 0.0 | 1.76 +Neigh | 0.01905 | 0.01905 | 0.01905 | 0.0 | 0.32 +Comm | 0.041223 | 0.041223 | 0.041223 | 0.0 | 0.68 +Output | 0.0017015 | 0.0017015 | 0.0017015 | 0.0 | 0.03 +Modify | 5.8165 | 5.8165 | 5.8165 | 0.0 | 96.39 +Other | | 0.04976 | | | 0.82 + +Nlocal: 20284 ave 20284 max 20284 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 84 ave 84 max 84 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 500 +Dangerous builds = 0 + +#undump 1 +#undump 2 +unfix 3 + +change_box all triclinic +Changing box ... + triclinic box = (-35.995947 -35.995947 -0.5) to (35.995947 35.995947 0.5) with tilt (0 0 0) + +fix 2 small srd 20 big 1.0 0.25 49894 search 0.2 cubic warn 0.0001 shift yes 49829 overlap yes collision noslip #tstat yes + +#dump 1 all custom 500 dump2.atom.srd id type x y z ix iy iz +#dump 2 all custom 500 dump2.line.srd id type # c_10[1] c_10[2] c_10[3] c_10[4] + +fix 3 all deform 1 xy erate 0.0002 units box remap v + +run 30000 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +WARNING: Using fix srd with box deformation but no SRD thermostat (src/SRD/fix_srd.cpp:405) +SRD info: + SRD/big particles = 19884 400 + big particle diameter max/min = 1.9988171 0.50330564 + SRD temperature & lamda = 1 0.02 + SRD max distance & max velocity = 0.08 40 + SRD grid counts: 288 288 1 + SRD grid size: request, actual (xyz) = 0.25, 0.24997185 0.24997185 1 + SRD per actual grid cell = 0.26976265 + SRD viscosity = 1.0312189 + big/SRD mass density ratio = 20.672578 +WARNING: SRD bin size for fix srd differs from user request (src/SRD/fix_srd.cpp:2809) +WARNING: Fix srd grid size > 1/4 of big particle diameter (src/SRD/fix_srd.cpp:2830) + # of rescaled SRD velocities = 0 + ave/max small velocity = 12.805429 40 + ave/max big velocity = 0.50400801 2.1697856 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.3 + ghost atom cutoff = 3.3 + binsize = 1.65, bins = 44 44 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair line/lj, perpetual + attributes: half, newton on + pair build: half/multi/atomonly/newton/tri + stencil: half/multi/2d/tri + bin: multi +Per MPI rank memory allocation (min/avg/max) = 58.85 | 58.85 | 58.85 Mbytes + Step c_tsmall f_2[9] c_1 TotEng v_pebig v_ebig Press + 10000 1.0423767 0 0.00053289774 0.0037197858 0 0.18863034 0.014558088 + 11000 1.0333923 1.0309908 0.00058283908 0.0042336078 0 0.21468625 0.13036048 + 12000 1.0268543 1.0290122 0.00055294944 0.0044278861 0 0.2245381 0.53275676 + 13000 1.0257856 1.0140434 0.00051520803 0.0042888387 0 0.21748701 0.2066835 + 14000 1.0239497 1.0321558 0.00054742053 0.004259664 0 0.21600756 0.24430097 + 15000 1.0194475 1.0119806 0.00053619565 0.0041113765 0 0.2084879 0.18420434 + 16000 1.016421 1.0309991 0.00049553642 0.0041338645 0 0.20962827 0.18298406 + 17000 1.0088527 0.99723694 0.00049824173 0.0044777581 0 0.22706711 0.65557023 + 18000 1.0073877 1.0136962 0.00058327835 0.0045355884 0 0.22999969 0.13700737 + 19000 1.0026916 1.0253129 0.00056760151 0.0045138437 0 0.22889701 0.16443344 + 20000 1.0024042 0.98988084 0.00057568118 0.0048644983 0 0.24667871 0.060864322 + 21000 0.99500641 0.99075324 0.00062187543 0.0050480594 0 0.25598709 0.18428384 + 22000 0.99286446 0.98642266 0.00061024492 0.0050497174 0 0.25607117 0.18499738 + 23000 0.99204086 0.98869005 0.00064013575 0.0052921112 0 0.26836296 0.046987646 + 24000 0.98768375 1.0110613 0.00065868636 0.0049285304 0 0.24992578 0.22623751 + 25000 0.98763308 0.98752678 0.00067070463 0.0049364253 0 0.25032613 0.022819382 + 26000 0.9844889 1.0059918 0.00075364589 0.0053381778 0 0.270699 0.089735771 + 27000 0.98574608 0.99094039 0.00080711088 0.0054137233 0 0.27452991 0.14477885 + 28000 0.98139419 0.97487219 0.00071242405 0.0053315389 0 0.27036234 -0.016357088 + 29000 0.98458705 0.98600894 0.00068355573 0.0050157315 0 0.25434775 0.015749835 + 30000 0.98440759 1.0010793 0.00067594666 0.0048121267 0 0.24402295 0.20422918 + 31000 0.98060632 0.9825933 0.00069529947 0.0050649881 -0.00010700206 0.25684555 0.0014601267 + 32000 0.97616624 0.94976641 0.00067682494 0.0052111319 -0.00013230279 0.2642565 0.013738873 + 33000 0.97926122 0.95756794 0.00071774059 0.0053716513 -0.00024804252 0.27239644 0.10643895 + 34000 0.97227771 0.94365547 0.00080885359 0.0055744144 -0.00063217879 0.28267856 0.12472959 + 35000 0.97295679 0.98103625 0.0008130852 0.0057598371 -0.00097218501 0.29208134 0.88422099 + 36000 0.97131919 0.97164636 0.0008345433 0.0062212675 -0.001543055 0.31548048 0.22389401 + 37000 0.96988732 0.98589058 0.00083271625 0.0062999411 -0.0026064482 0.31947001 0.11797226 + 38000 0.97135512 0.96486494 0.00076943974 0.0057397763 -0.0041174109 0.29106406 0.072790492 + 39000 0.97386738 0.95218062 0.00079594844 0.0056308358 -0.0069006312 0.28553968 0.12417837 + 40000 0.97914045 1.0033941 0.000830798 0.0055952714 -0.0086705514 0.28373621 0.1976663 +Loop time of 15.944 on 1 procs for 30000 steps with 20284 atoms + +Performance: 16256.931 tau/day, 1881.589 timesteps/s, 38.166 Matom-step/s +99.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.31871 | 0.31871 | 0.31871 | 0.0 | 2.00 +Neigh | 0.082974 | 0.082974 | 0.082974 | 0.0 | 0.52 +Comm | 0.16092 | 0.16092 | 0.16092 | 0.0 | 1.01 +Output | 0.0047257 | 0.0047257 | 0.0047257 | 0.0 | 0.03 +Modify | 15.189 | 15.189 | 15.189 | 0.0 | 95.27 +Other | | 0.1871 | | | 1.17 + +Nlocal: 20284 ave 20284 max 20284 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 76 ave 76 max 76 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 38 ave 38 max 38 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 38 +Ave neighs/atom = 0.0018733978 +Neighbor list builds = 1500 +Dangerous builds = 0 +Total wall time: 0:00:22 diff --git a/examples/ASPHERE/line/log.21Sep24.line.srd.g++.4 b/examples/ASPHERE/line/log.21Sep24.line.srd.g++.4 new file mode 100644 index 0000000000..1f59ef2b75 --- /dev/null +++ b/examples/ASPHERE/line/log.21Sep24.line.srd.g++.4 @@ -0,0 +1,363 @@ +LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-296-g061c80104a-modified) + using 1 OpenMP thread(s) per MPI task +# Aspherical shear demo - 2d line boxes, solvated by SRD particles + +units lj +atom_style line +atom_modify first big +dimension 2 + +read_data data.line.srd +Reading data file ... + orthogonal box = (-28.796757 -28.796757 -0.5) to (28.796757 28.796757 0.5) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 400 atoms + 400 lines + read_data CPU = 0.003 seconds + +# add small particles as hi density lattice + +lattice sq 0.4 +Lattice spacing in x,y,z = 1.5811388 1.5811388 1.5811388 +region plane block INF INF INF INF -0.001 0.001 +lattice sq 10.0 +Lattice spacing in x,y,z = 0.31622777 0.31622777 0.31622777 +create_atoms 2 region plane +Created 33489 atoms + using lattice units in orthogonal box = (-28.796757 -28.796757 -0.5) to (28.796757 28.796757 0.5) + create_atoms CPU = 0.001 seconds + +group big type 1 +400 atoms in group big +group small type 2 +33489 atoms in group small +set group small mass 0.01 +Setting atom values ... + 33489 settings made for mass + +# delete overlaps +# must set 1-2 cutoff to non-zero value + +pair_style lj/cut 1.5 +pair_coeff 1 1 1.0 1.0 +pair_coeff 2 2 0.0 1.0 0.0 +pair_coeff 1 2 1.0 1.0 + +delete_atoms overlap 1.5 small big +System init for delete_atoms ... +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.8 + ghost atom cutoff = 1.8 + binsize = 0.9, bins = 64 64 2 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) command delete_atoms, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/2d + bin: standard + (2) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d + bin: standard +WARNING: Delete_atoms cutoff > minimum neighbor cutoff (src/delete_atoms.cpp:313) +Deleted 13605 atoms, new total = 20284 + +# SRD run + +reset_timestep 0 + +velocity small create 1.44 87287 loop geom + +neighbor 0.8 multi +neigh_modify delay 0 every 1 check yes +neigh_modify exclude molecule/intra big include big + +comm_modify mode multi group big vel yes +neigh_modify include big + +# no pairwise interactions with small particles + +pair_style line/lj 2.5 +pair_coeff 1 1 1.0 1.0 1.0 1.0 2.5 +pair_coeff 2 2 0.0 0.0 0.0 1.0 0.0 +pair_coeff 1 2 1.0 0.2 1.0 0.2 2.5 + +# use fix SRD to push small particles out from inside big ones +# if comment out, big particles won't see SRD particles + +timestep 0.0001 + +fix 1 big rigid molecule + 100 rigid bodies with 400 atoms +fix 2 small srd 20 big 1.0 0.25 49894 search 0.2 cubic warn 0.0001 shift yes 49829 overlap yes collision noslip + +fix 3 all deform 1 x scale 1.25 y scale 1.25 +fix 4 all enforce2d + +# diagnostics + +compute tsmall small temp/deform +compute tbig big temp +variable pebig equal pe*atoms/count(big) +variable ebig equal etotal*atoms/count(big) + +compute_modify tbig extra/dof -350 + +compute 1 big erotate/asphere +compute 2 all ke +compute 3 all pe +variable toteng equal (c_1+c_2+c_3)/atoms + +thermo 1000 +thermo_style custom step c_tsmall f_2[9] c_1 etotal v_pebig v_ebig press +thermo_modify temp tbig +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:533) + +compute 10 big property/atom end1x end1y end2x end2y + +#dump 1 all custom 500 dump1.atom.srd id type x y z ix iy iz +#dump 2 all custom 500 dump1.line.srd id type # c_10[1] c_10[2] c_10[3] c_10[4] + +run 10000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282–-3297} +} + +- neighbor multi command: doi:10.1016/j.cpc.2008.03.005, doi:10.1007/s40571-020-00361-2 + +@Article{Intveld08, + author = {in 't Veld, P. J. and S. J.~Plimpton and G. S. Grest}, + title = {Accurate and Efficient Methods for Modeling Colloidal + Mixtures in an Explicit Solvent using Molecular Dynamics}, + journal = {Comput.\ Phys.\ Commut.}, + year = 2008, + volume = 179, + pages = {320--329} +} + +@article{Shire2020, + author = {Shire, Tom and Hanley, Kevin J. and Stratford, Kevin}, + title = {{DEM} Simulations of Polydisperse Media: Efficient Contact + Detection Applied to Investigate the Quasi-Static Limit}, + journal = {Computational Particle Mechanics}, + year = {2020} +@article{Monti2022, + author = {Monti, Joseph M. and Clemmer, Joel T. and Srivastava, + Ishan and Silbert, Leonardo E. and Grest, Gary S. + and Lechman, Jeremy B.}, + title = {Large-scale frictionless jamming with power-law particle + size distributions}, + journal = {Phys. Rev. E}, + volume = {106} + issue = {3} + year = {2022} +} + +- fix srd command: doi:10.1063/1.3419070 + +@Article{Petersen10, + author = {M. K. Petersen and J. B. Lechman and S. J. Plimpton and + G. S. Grest and in 't Veld, P. J. and P. R. Schunk}, + title = {Mesoscale Hydrodynamics via Stochastic Rotation + Dynamics: Comparison with {L}ennard-{J}ones Fluid}, + journal = {J.~Chem.\ Phys.}, + year = 2010, + volume = 132, + pages = 174106 +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +WARNING: Using compute temp/deform with inconsistent fix deform remap option (src/compute_temp_deform.cpp:71) +WARNING: Using fix srd with box deformation but no SRD thermostat (src/SRD/fix_srd.cpp:405) +SRD info: + SRD/big particles = 19884 400 + big particle diameter max/min = 1.9988171 0.50330564 + SRD temperature & lamda = 1 0.02 + SRD max distance & max velocity = 0.08 40 + SRD grid counts: 230 230 1 + SRD grid size: request, actual (xyz) = 0.25, 0.25040659 0.25040659 1 + SRD per actual grid cell = 0.45503978 + SRD viscosity = 0.92062623 + big/SRD mass density ratio = 12.298053 +WARNING: SRD bin size for fix srd differs from user request (src/SRD/fix_srd.cpp:2809) +WARNING: Fix srd grid size > 1/4 of big particle diameter (src/SRD/fix_srd.cpp:2830) + # of rescaled SRD velocities = 0 + ave/max small velocity = 15.906001 29.105426 + ave/max big velocity = 0 0 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.3 + ghost atom cutoff = 3.3 + binsize = 1.65, bins = 35 35 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair line/lj, perpetual + attributes: half, newton on + pair build: half/multi/atomonly/newton + stencil: half/multi/2d + bin: multi +Per MPI rank memory allocation (min/avg/max) = 13.44 | 13.45 | 13.47 Mbytes + Step c_tsmall f_2[9] c_1 TotEng v_pebig v_ebig Press + 0 1.6084386 0 0 0 0 0 0 + 1000 1.4539924 1.2578325 0.0001679809 0.0010497614 0 0.053233399 0.69841607 + 2000 1.3516746 1.1693535 0.00031932331 0.0021450754 0 0.10877677 0.058141137 + 3000 1.3294093 1.1539986 0.00032558495 0.0022345521 0 0.11331414 0.085892255 + 4000 1.3049311 1.1174444 0.00039637116 0.0026520968 0 0.13448783 0.10574422 + 5000 1.2790124 1.1209176 0.0004519172 0.0032635257 0 0.16549339 0.59225702 + 6000 1.2631214 1.0868777 0.00052274216 0.003527049 0 0.17885666 0.26093936 + 7000 1.2520054 1.0780954 0.00051683183 0.0038111141 0 0.1932616 -0.0014733978 + 8000 1.2412037 1.0587149 0.00056620143 0.0038329297 0 0.19436786 0.31576462 + 9000 1.2242125 1.0699712 0.00065335672 0.0039948578 0 0.20257924 0.19755012 + 10000 1.2155758 1.0279682 0.00059730828 0.004142635 0 0.21007302 0.30022953 +Loop time of 1.92412 on 4 procs for 10000 steps with 20284 atoms + +Performance: 44903.607 tau/day, 5197.177 timesteps/s, 105.420 Matom-step/s +97.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.026855 | 0.027529 | 0.028377 | 0.4 | 1.43 +Neigh | 0.0073723 | 0.007433 | 0.0075693 | 0.1 | 0.39 +Comm | 0.062837 | 0.065574 | 0.066747 | 0.6 | 3.41 +Output | 0.00072894 | 0.00076558 | 0.00083361 | 0.0 | 0.04 +Modify | 1.7861 | 1.7926 | 1.8 | 0.4 | 93.16 +Other | | 0.03026 | | | 1.57 + +Nlocal: 5071 ave 5096 max 5051 min +Histogram: 1 0 1 0 0 1 0 0 0 1 +Nghost: 44 ave 51 max 40 min +Histogram: 2 0 0 1 0 0 0 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 500 +Dangerous builds = 0 + +#undump 1 +#undump 2 +unfix 3 + +change_box all triclinic +Changing box ... + triclinic box = (-35.995947 -35.995947 -0.5) to (35.995947 35.995947 0.5) with tilt (0 0 0) + +fix 2 small srd 20 big 1.0 0.25 49894 search 0.2 cubic warn 0.0001 shift yes 49829 overlap yes collision noslip #tstat yes + +#dump 1 all custom 500 dump2.atom.srd id type x y z ix iy iz +#dump 2 all custom 500 dump2.line.srd id type # c_10[1] c_10[2] c_10[3] c_10[4] + +fix 3 all deform 1 xy erate 0.0002 units box remap v + +run 30000 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +WARNING: Using fix srd with box deformation but no SRD thermostat (src/SRD/fix_srd.cpp:405) +SRD info: + SRD/big particles = 19884 400 + big particle diameter max/min = 1.9988171 0.50330564 + SRD temperature & lamda = 1 0.02 + SRD max distance & max velocity = 0.08 40 + SRD grid counts: 288 288 1 + SRD grid size: request, actual (xyz) = 0.25, 0.24997185 0.24997185 1 + SRD per actual grid cell = 0.26976265 + SRD viscosity = 1.0312189 + big/SRD mass density ratio = 20.672578 +WARNING: SRD bin size for fix srd differs from user request (src/SRD/fix_srd.cpp:2809) +WARNING: Fix srd grid size > 1/4 of big particle diameter (src/SRD/fix_srd.cpp:2830) + # of rescaled SRD velocities = 0 + ave/max small velocity = 12.826666 40 + ave/max big velocity = 0.53469722 1.7415554 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.3 + ghost atom cutoff = 3.3 + binsize = 1.65, bins = 44 44 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair line/lj, perpetual + attributes: half, newton on + pair build: half/multi/atomonly/newton/tri + stencil: half/multi/2d/tri + bin: multi +Per MPI rank memory allocation (min/avg/max) = 17.6 | 17.6 | 17.61 Mbytes + Step c_tsmall f_2[9] c_1 TotEng v_pebig v_ebig Press + 10000 1.0416233 0 0.0005972922 0.0041426543 0 0.210074 0.016213064 + 11000 1.0366852 1.0236717 0.00066926382 0.004404743 0 0.22336452 0.097686059 + 12000 1.028695 1.0023004 0.00065323121 0.0043971164 0 0.22297777 0.30007875 + 13000 1.0223214 1.0296267 0.00060201395 0.0041815724 0 0.21204754 0.17307062 + 14000 1.0210601 1.0092227 0.00057020066 0.0041936718 0 0.2126611 0.13379405 + 15000 1.0169223 1.003359 0.00060818329 0.0046120335 0 0.23387622 0.39144341 + 16000 1.012222 0.99937463 0.00060471571 0.004533278 0 0.22988253 0.16026051 + 17000 1.0087993 0.98937449 0.00061843646 0.0048888197 0 0.24791205 0.095507016 + 18000 1.0030288 0.94092316 0.00054252694 0.0046740839 0 0.2370228 -0.070838649 + 19000 1.0010739 0.99759814 0.00054041829 0.0045481798 0 0.2306382 0.1944996 + 20000 1.004189 1.0157285 0.00053330893 0.0044999261 0 0.22819125 0.14452619 + 21000 0.99601133 1.003771 0.00053282188 0.0048954851 0 0.24825005 0.20196263 + 22000 0.99445408 1.0163465 0.00059954941 0.0051668276 0 0.26200983 0.21332194 + 23000 0.99663947 0.94920707 0.00057729723 0.0051052499 0 0.25888722 0.19282224 + 24000 0.99500015 1.0021742 0.00064312956 0.0053430656 0 0.27094686 0.18044164 + 25000 0.99388189 0.98446723 0.00060150964 0.0054017824 0 0.27392438 0.18844037 + 26000 0.99632932 0.94670024 0.00052479857 0.004905147 0 0.24874 0.17961314 + 27000 0.99112962 1.0247118 0.00053159824 0.004752248 0 0.2409865 0.12037737 + 28000 0.98887153 0.97734068 0.00052255365 0.0050199491 0 0.25456162 0.29110866 + 29000 0.98938025 0.99467239 0.00053095044 0.0050303107 0 0.25508706 0.59776339 + 30000 0.99081592 0.98822122 0.00056693985 0.0052452228 0 0.26598525 0.0150843 + 31000 0.99050903 1.0184912 0.00056742049 0.0056515686 0 0.28659104 0.07877756 + 32000 0.98929926 0.99257634 0.00058111732 0.005740055 0 0.29107819 0.19146041 + 33000 0.98698723 0.94872564 0.00056547335 0.0057628447 0 0.29223385 0.076755599 + 34000 0.98967998 0.98777081 0.00056045905 0.0055645603 0 0.28217885 0.095025284 + 35000 0.98777734 0.95746323 0.00050104756 0.0055630681 -4.7847642e-05 0.28210318 0.25667997 + 36000 0.98661597 0.98801246 0.00047074618 0.0054500805 -5.8956193e-05 0.27637358 0.18221607 + 37000 0.98390111 0.9837894 0.00044581144 0.0054703357 -7.4197741e-05 0.27740072 0.11959303 + 38000 0.98092646 1.0142057 0.0004945556 0.0056372628 -8.6736668e-05 0.2858656 0.017325263 + 39000 0.98125957 0.94219822 0.00059691168 0.0060914156 -9.9726556e-05 0.30889569 0.0081217281 + 40000 0.98362942 0.9649582 0.00062286697 0.0063736358 -0.00010700337 0.32320707 0.293121 +Loop time of 5.08621 on 4 procs for 30000 steps with 20284 atoms + +Performance: 50961.296 tau/day, 5898.298 timesteps/s, 119.641 Matom-step/s +98.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.084321 | 0.084948 | 0.086233 | 0.3 | 1.67 +Neigh | 0.027521 | 0.029247 | 0.030632 | 0.7 | 0.58 +Comm | 0.19101 | 0.20262 | 0.2068 | 1.5 | 3.98 +Output | 0.0019581 | 0.0020369 | 0.0022544 | 0.3 | 0.04 +Modify | 4.681 | 4.6884 | 4.7051 | 0.4 | 92.18 +Other | | 0.07891 | | | 1.55 + +Nlocal: 5071 ave 5197 max 4951 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Nghost: 44 ave 50 max 41 min +Histogram: 2 0 0 1 0 0 0 0 0 1 +Neighs: 5.75 ave 12 max 0 min +Histogram: 1 0 0 1 0 1 0 0 0 1 + +Total # of neighbors = 23 +Ave neighs/atom = 0.0011338986 +Neighbor list builds = 1500 +Dangerous builds = 0 +Total wall time: 0:00:07 diff --git a/examples/ASPHERE/line/log.21Sep24.line.srd.g++.8 b/examples/ASPHERE/line/log.21Sep24.line.srd.g++.8 new file mode 100644 index 0000000000..13b28fce8e --- /dev/null +++ b/examples/ASPHERE/line/log.21Sep24.line.srd.g++.8 @@ -0,0 +1,323 @@ +LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-296-g061c80104a-modified) + using 1 OpenMP thread(s) per MPI task +# Aspherical shear demo - 2d line boxes, solvated by SRD particles + +units lj +atom_style line +atom_modify first big +dimension 2 + +read_data data.line.srd +Reading data file ... + orthogonal box = (-28.796757 -28.796757 -0.5) to (28.796757 28.796757 0.5) + 4 by 2 by 1 MPI processor grid + reading atoms ... + 400 atoms + 400 lines + read_data CPU = 0.002 seconds + +# add small particles as hi density lattice + +lattice sq 0.4 +Lattice spacing in x,y,z = 1.5811388 1.5811388 1.5811388 +region plane block INF INF INF INF -0.001 0.001 +lattice sq 10.0 +Lattice spacing in x,y,z = 0.31622777 0.31622777 0.31622777 +create_atoms 2 region plane +Created 33489 atoms + using lattice units in orthogonal box = (-28.796757 -28.796757 -0.5) to (28.796757 28.796757 0.5) + create_atoms CPU = 0.001 seconds + +group big type 1 +400 atoms in group big +group small type 2 +33489 atoms in group small +set group small mass 0.01 +Setting atom values ... + 33489 settings made for mass + +# delete overlaps +# must set 1-2 cutoff to non-zero value + +pair_style lj/cut 1.5 +pair_coeff 1 1 1.0 1.0 +pair_coeff 2 2 0.0 1.0 0.0 +pair_coeff 1 2 1.0 1.0 + +delete_atoms overlap 1.5 small big +System init for delete_atoms ... +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.8 + ghost atom cutoff = 1.8 + binsize = 0.9, bins = 64 64 2 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) command delete_atoms, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/2d + bin: standard + (2) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d + bin: standard +WARNING: Delete_atoms cutoff > minimum neighbor cutoff (src/delete_atoms.cpp:313) +Deleted 13605 atoms, new total = 20284 + +# SRD run + +reset_timestep 0 + +velocity small create 1.44 87287 loop geom + +neighbor 0.8 multi +neigh_modify delay 0 every 1 check yes +neigh_modify exclude molecule/intra big include big + +comm_modify mode multi group big vel yes +neigh_modify include big + +# no pairwise interactions with small particles + +pair_style line/lj 2.5 +pair_coeff 1 1 1.0 1.0 1.0 1.0 2.5 +pair_coeff 2 2 0.0 0.0 0.0 1.0 0.0 +pair_coeff 1 2 1.0 0.2 1.0 0.2 2.5 + +# use fix SRD to push small particles out from inside big ones +# if comment out, big particles won't see SRD particles + +timestep 0.0002 + +fix 1 big rigid molecule + 100 rigid bodies with 400 atoms +fix 2 small srd 20 big 1.0 0.25 49894 search 0.2 cubic warn 0.0001 shift yes 49829 overlap yes collision noslip + +fix 3 all deform 1 x scale 1.25 y scale 1.25 +fix 4 all enforce2d + +# diagnostics + +compute tsmall small temp/deform +compute tbig big temp +variable pebig equal pe*atoms/count(big) +variable ebig equal etotal*atoms/count(big) + +compute_modify tbig extra/dof -350 + +compute 1 big erotate/asphere +compute 2 all ke +compute 3 all pe +variable toteng equal (c_1+c_2+c_3)/atoms + +thermo 1000 +thermo_style custom step c_tsmall f_2[9] c_1 etotal v_pebig v_ebig press +thermo_modify temp tbig +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:533) + +compute 10 big property/atom end1x end1y end2x end2y + +#dump 1 all custom 500 dump1.atom.srd id type x y z ix iy iz +#dump 2 all custom 500 dump1.line.srd id type # c_10[1] c_10[2] c_10[3] c_10[4] + +run 10000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282–-3297} +} + +- neighbor multi command: doi:10.1016/j.cpc.2008.03.005, doi:10.1007/s40571-020-00361-2 + +@Article{Intveld08, + author = {in 't Veld, P. J. and S. J.~Plimpton and G. S. Grest}, + title = {Accurate and Efficient Methods for Modeling Colloidal + Mixtures in an Explicit Solvent using Molecular Dynamics}, + journal = {Comput.\ Phys.\ Commut.}, + year = 2008, + volume = 179, + pages = {320--329} +} + +@article{Shire2020, + author = {Shire, Tom and Hanley, Kevin J. and Stratford, Kevin}, + title = {{DEM} Simulations of Polydisperse Media: Efficient Contact + Detection Applied to Investigate the Quasi-Static Limit}, + journal = {Computational Particle Mechanics}, + year = {2020} +@article{Monti2022, + author = {Monti, Joseph M. and Clemmer, Joel T. and Srivastava, + Ishan and Silbert, Leonardo E. and Grest, Gary S. + and Lechman, Jeremy B.}, + title = {Large-scale frictionless jamming with power-law particle + size distributions}, + journal = {Phys. Rev. E}, + volume = {106} + issue = {3} + year = {2022} +} + +- fix srd command: doi:10.1063/1.3419070 + +@Article{Petersen10, + author = {M. K. Petersen and J. B. Lechman and S. J. Plimpton and + G. S. Grest and in 't Veld, P. J. and P. R. Schunk}, + title = {Mesoscale Hydrodynamics via Stochastic Rotation + Dynamics: Comparison with {L}ennard-{J}ones Fluid}, + journal = {J.~Chem.\ Phys.}, + year = 2010, + volume = 132, + pages = 174106 +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +WARNING: Using compute temp/deform with inconsistent fix deform remap option (src/compute_temp_deform.cpp:71) +WARNING: Using fix srd with box deformation but no SRD thermostat (src/SRD/fix_srd.cpp:405) +SRD info: + SRD/big particles = 19884 400 + big particle diameter max/min = 1.9988171 0.50330564 + SRD temperature & lamda = 1 0.04 + SRD max distance & max velocity = 0.16 40 + SRD grid counts: 230 230 1 + SRD grid size: request, actual (xyz) = 0.25, 0.25040659 0.25040659 1 + SRD per actual grid cell = 0.45503978 + SRD viscosity = 1.0732692 + big/SRD mass density ratio = 12.298053 +WARNING: SRD bin size for fix srd differs from user request (src/SRD/fix_srd.cpp:2809) +WARNING: Fix srd grid size > 1/4 of big particle diameter (src/SRD/fix_srd.cpp:2830) + # of rescaled SRD velocities = 0 + ave/max small velocity = 15.906001 29.105426 + ave/max big velocity = 0 0 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.3 + ghost atom cutoff = 3.3 + binsize = 1.65, bins = 35 35 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair line/lj, perpetual + attributes: half, newton on + pair build: half/multi/atomonly/newton + stencil: half/multi/2d + bin: multi +Per MPI rank memory allocation (min/avg/max) = 9.752 | 9.762 | 9.781 Mbytes + Step c_tsmall f_2[9] c_1 TotEng v_pebig v_ebig Press + 0 1.4809886 0 0 0 0 0 0 + 1000 1.2265081 1.1522909 0.00027866069 0.0022427232 0 0.1137285 0.58262976 + 2000 1.1757141 1.1251323 0.00040597152 0.003287261 0 0.16669701 0.27109853 + 3000 1.126304 1.0646585 0.00050542958 0.0040748897 0 0.20663766 0.36959653 + 4000 1.1140297 1.0761435 0.00060430927 0.0052863645 0 0.26807154 0.35099205 + 5000 1.0823307 1.0256814 0.00066557681 0.0051213284 0 0.25970256 0.28491631 + 6000 1.0656188 1.0387091 0.00066454105 0.005213537 0 0.26437846 0.2150581 + 7000 1.0600108 1.0099931 0.0007238719 0.005470459 0 0.27740698 0.21846568 + 8000 1.0464374 1.0049819 0.00061068366 0.0053702582 0 0.27232579 0.1326171 + 9000 1.0381097 1.0126049 0.00057318728 0.0055976321 0 0.28385592 0.16797796 + 10000 1.0312982 1.0018962 0.00050597007 0.0051153126 0 0.2593975 0.15281043 +Loop time of 1.2997 on 8 procs for 10000 steps with 20284 atoms + +Performance: 132953.355 tau/day, 7694.060 timesteps/s, 156.066 Matom-step/s +96.7% CPU use with 8 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.01406 | 0.014495 | 0.01532 | 0.3 | 1.12 +Neigh | 0.0051916 | 0.0053424 | 0.0054386 | 0.1 | 0.41 +Comm | 0.062053 | 0.065305 | 0.069014 | 0.9 | 5.02 +Output | 0.00062289 | 0.00065254 | 0.00077243 | 0.0 | 0.05 +Modify | 1.169 | 1.178 | 1.1905 | 0.6 | 90.64 +Other | | 0.03589 | | | 2.76 + +Nlocal: 2535.5 ave 2637 max 2476 min +Histogram: 1 3 1 1 0 0 0 0 1 1 +Nghost: 31.125 ave 42 max 25 min +Histogram: 3 0 1 2 0 0 0 0 1 1 +Neighs: 0 ave 0 max 0 min +Histogram: 8 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 500 +Dangerous builds = 0 + +#undump 1 +#undump 2 +unfix 3 + +change_box all triclinic +Changing box ... + triclinic box = (-35.995947 -35.995947 -0.5) to (35.995947 35.995947 0.5) with tilt (0 0 0) + +fix 2 small srd 20 big 1.0 0.25 49894 search 0.2 cubic warn 0.0001 shift yes 49829 overlap yes collision noslip #tstat yes + +#dump 1 all custom 500 dump2.atom.srd id type x y z ix iy iz +#dump 2 all custom 500 dump2.line.srd id type # c_10[1] c_10[2] c_10[3] c_10[4] + +fix 3 all deform 1 xy erate 0.0002 units box remap v + +run 40000 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +WARNING: Using fix srd with box deformation but no SRD thermostat (src/SRD/fix_srd.cpp:405) +SRD info: + SRD/big particles = 19884 400 + big particle diameter max/min = 1.9988171 0.50330564 + SRD temperature & lamda = 1 0.04 + SRD max distance & max velocity = 0.16 40 + SRD grid counts: 288 288 1 + SRD grid size: request, actual (xyz) = 0.25, 0.24997185 0.24997185 1 + SRD per actual grid cell = 0.26976265 + SRD viscosity = 1.5799049 + big/SRD mass density ratio = 20.672578 +WARNING: SRD bin size for fix srd differs from user request (src/SRD/fix_srd.cpp:2809) +WARNING: Fix srd grid size > 1/4 of big particle diameter (src/SRD/fix_srd.cpp:2830) + # of rescaled SRD velocities = 1 + ave/max small velocity = 12.481632 40 + ave/max big velocity = 0.58815233 1.5489134 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.3 + ghost atom cutoff = 3.3 + binsize = 1.65, bins = 44 44 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair line/lj, perpetual + attributes: half, newton on + pair build: half/multi/atomonly/newton/tri + stencil: half/multi/2d/tri + bin: multi +Per MPI rank memory allocation (min/avg/max) = 11.95 | 11.95 | 11.95 Mbytes + Step c_tsmall f_2[9] c_1 TotEng v_pebig v_ebig Press + 10000 0.98889306 0 0.00050595647 0.0051153289 0 0.25939833 0.020019811 + 11000 0.98995417 0.99721412 0.0005166709 0.0054320552 0 0.27545952 0.03376188 + 12000 0.99401168 0.95502319 0.00053659416 0.0054974426 0 0.27877531 0.056856034 + 13000 0.98790692 0.96488357 0.00061076364 0.0053196554 0 0.26975972 0.2677228 + 14000 0.98939233 0.98809694 0.00052317779 0.0050536922 0 0.25627273 0.20381427 + 15000 0.99046365 0.97048828 0.00056914402 0.0053274908 0 0.27015706 0.082163088 + 16000 0.99743447 1.0111983 0.00053706165 0.0048068384 0 0.24375478 0.06429569 + 17000 0.99622359 1.0124982 0.0005905197 0.0055966416 -7.4541903e-05 0.2838057 0.25418037 + 18000 0.99283929 0.99581721 0.00061730878 0.0059098964 -0.00014754106 0.29969084 0.12701702 + 19000 0.99175517 1.0115581 0.0005128714 0.0059214809 -0.00046203987 0.30027829 0.2640506 + 20000 0.98895811 0.97731528 0.00052294314 0.0055670021 -0.0016029702 0.28230268 0.26239209 + 21000 0.98904093 0.98120258 0.00054169978 0.0052762731 -0.0026834879 0.26755981 0.15432481 + 22000 0.98773149 0.99217218 0.00056091602 0.0052754729 -0.0044093345 0.26751923 0.2208051 + 23000 0.98802862 0.96564549 0.00062226338 0.0053263454 -0.008790914 0.27009898 0.18058977 + 24000 0.98754002 1.024015 0.00057178953 0.0054083382 -0.0094859317 0.27425683 0.01598147 + 25000 0.98656341 0.94647246 0.00066215791 0.0053555849 -0.014877058 0.27158171 0.28794628 + 26000 0.98750471 1.0077626 0.00058955769 0.0057081639 -0.013151869 0.28946099 0.20814911 + 27 \ No newline at end of file From 2a6fdfec02ed1ed1e93d2724e9a706ad020fafce Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 21 Sep 2024 22:20:24 -0400 Subject: [PATCH 257/314] improve error message and labelmap detection --- src/reader_xyz.cpp | 12 +++++++++++- 1 file changed, 11 insertions(+), 1 deletion(-) diff --git a/src/reader_xyz.cpp b/src/reader_xyz.cpp index 085bd807f1..393d471858 100644 --- a/src/reader_xyz.cpp +++ b/src/reader_xyz.cpp @@ -19,6 +19,7 @@ #include "atom.h" #include "error.h" +#include "label_map.h" #include "memory.h" #include "tokenizer.h" @@ -175,7 +176,14 @@ void ReaderXYZ::read_atoms(int n, int nfield, double **fields) ++nid; auto values = ValueTokenizer(line); - mytype = utils::expand_type_int(FLERR, values.next_string(), Atom::ATOM, lmp); + auto label = values.next_string(); + + // must have a complete atom type label map to parse xyz files with string labels + if (!utils::is_integer(label)) { + if (!atom->labelmapflag || !atom->lmap->is_complete(Atom::ATOM)) + error->one(FLERR, "Must define atom labelmap to parse XYZ files with strings for types"); + } + mytype = utils::expand_type_int(FLERR, label, Atom::ATOM, lmp); myx = values.next_double(); myy = values.next_double(); myz = values.next_double(); @@ -202,6 +210,8 @@ void ReaderXYZ::read_atoms(int n, int nfield, double **fields) } } catch (TokenizerException &e) { error->one(FLERR, "Error reading xyz file: {}", e.what()); + } catch (LAMMPSAbortException &e) { + throw e; } } From abb8b5ae453f03a043ee01cfaae6e34c3004e95b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 22 Sep 2024 00:11:03 -0400 Subject: [PATCH 258/314] reorder to avoid overflows --- src/RHEO/compute_rheo_surface.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/RHEO/compute_rheo_surface.cpp b/src/RHEO/compute_rheo_surface.cpp index 4ff9587f6c..8af60afeda 100644 --- a/src/RHEO/compute_rheo_surface.cpp +++ b/src/RHEO/compute_rheo_surface.cpp @@ -127,9 +127,9 @@ void ComputeRHEOSurface::compute_peratom() size_t nbytes = nmax_store * sizeof(double); memset(&divr[0], 0, nbytes); memset(&rsurface[0], 0, nbytes); - memset(&nsurface[0][0], 0, dim * nbytes); - memset(&gradC[0][0], 0, dim * dim * nbytes); - memset(&B[0][0], 0, dim * dim * nbytes); + memset(&nsurface[0][0], 0, nbytes * dim); + memset(&gradC[0][0], 0, nbytes * dim * dim); + memset(&B[0][0], 0, nbytes * dim * dim); // loop over neighbors to calculate the average orientation of neighbors for (ii = 0; ii < inum; ii++) { From 0d6abcb86a693eeff6aef717c7d3de102628ea06 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Sun, 22 Sep 2024 15:31:01 +0200 Subject: [PATCH 259/314] unit test for extract() in bond-mm3.yaml --- unittest/force-styles/tests/bond-mm3.yaml | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/unittest/force-styles/tests/bond-mm3.yaml b/unittest/force-styles/tests/bond-mm3.yaml index eb7443f1c2..f5ba5c237c 100644 --- a/unittest/force-styles/tests/bond-mm3.yaml +++ b/unittest/force-styles/tests/bond-mm3.yaml @@ -17,7 +17,9 @@ bond_coeff: ! | 4 650.0 1.2 5 450.0 1.0 equilibrium: 5 1.5 1.1 1.3 1.2 1 -extract: ! "" +extract: ! | + k2 1 + r0 1 natoms: 29 init_energy: 4.247265008273143 init_stress: ! |- From 96d99e3dd63b99adcada4016feffab4018d42d1d Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Sun, 22 Sep 2024 15:33:46 +0200 Subject: [PATCH 260/314] unit test for extract() in bond-fene_expand.yaml --- unittest/force-styles/tests/bond-fene_expand.yaml | 7 ++++++- 1 file changed, 6 insertions(+), 1 deletion(-) diff --git a/unittest/force-styles/tests/bond-fene_expand.yaml b/unittest/force-styles/tests/bond-fene_expand.yaml index fc859d477c..250f89af15 100644 --- a/unittest/force-styles/tests/bond-fene_expand.yaml +++ b/unittest/force-styles/tests/bond-fene_expand.yaml @@ -17,7 +17,12 @@ bond_coeff: ! | 4 650 2.4 0.015 1.2 0.15 5 450 2 0.018 1 0.09 equilibrium: 5 1.5550000000000002 1.117 1.321 1.3139999999999998 1.06 -extract: ! "" +extract: ! | + k 1 + r0 1 + epsilon 1 + sigma 1 + shift 1 natoms: 29 init_energy: 5926.020859124294 init_stress: ! |- From 25c9f5a6ffcc54efc4a05f3ea2fcb2ca9556ff28 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Sun, 22 Sep 2024 20:01:52 +0200 Subject: [PATCH 261/314] unit test for extract() in angle-mm3.yaml --- unittest/force-styles/tests/angle-mm3.yaml | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/unittest/force-styles/tests/angle-mm3.yaml b/unittest/force-styles/tests/angle-mm3.yaml index 9fb9460183..381f43187e 100644 --- a/unittest/force-styles/tests/angle-mm3.yaml +++ b/unittest/force-styles/tests/angle-mm3.yaml @@ -16,7 +16,9 @@ angle_coeff: ! | 3 50.0 120.0 4 100.0 108.5 equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474 -extract: ! "" +extract: ! | + k2 1 + theta0 1 natoms: 29 init_energy: 44.72461548562619 init_stress: ! |2- From cd4bada16f2d3a3369942fc61044233d1fdd65af Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Sun, 22 Sep 2024 20:03:33 +0200 Subject: [PATCH 262/314] unit test for extract() in angle-charmm.yaml --- unittest/force-styles/tests/angle-charmm.yaml | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/unittest/force-styles/tests/angle-charmm.yaml b/unittest/force-styles/tests/angle-charmm.yaml index 52e78abaf6..8ff5118390 100644 --- a/unittest/force-styles/tests/angle-charmm.yaml +++ b/unittest/force-styles/tests/angle-charmm.yaml @@ -15,7 +15,9 @@ angle_coeff: ! | 3 40.0 120.0 35.0 2.410 4 33.0 108.5 30.0 2.163 equilibrium: 4 1.9216075064457567 1.9425514574696887 2.0943951023931953 1.8936822384138476 -extract: ! "" +extract: ! | + k 1 + theta0 1 natoms: 29 init_energy: 85.42486388459771 init_stress: ! |2- From 1287977beeb14e7c1ae8dc99067e952196852d1a Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Sun, 22 Sep 2024 20:04:32 +0200 Subject: [PATCH 263/314] unit test for extract() in angle-spica.yaml --- unittest/force-styles/tests/angle-spica.yaml | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/unittest/force-styles/tests/angle-spica.yaml b/unittest/force-styles/tests/angle-spica.yaml index 7f88553c70..46e8238349 100644 --- a/unittest/force-styles/tests/angle-spica.yaml +++ b/unittest/force-styles/tests/angle-spica.yaml @@ -20,7 +20,9 @@ angle_coeff: ! | 3 40.0 120.0 4 33.0 108.5 equilibrium: 4 1.9216075064457565 1.9425514574696887 2.0943951023931953 1.8936822384138474 -extract: ! "" +extract: ! | + k 1 + theta0 1 natoms: 29 init_energy: 38.36438529349082 init_stress: ! |2- From d6d63b87d16403eb890a1090fe98d743d65d9b5c Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Sun, 22 Sep 2024 20:05:32 +0200 Subject: [PATCH 264/314] unit test for extract() in angle-class2.yaml --- unittest/force-styles/tests/angle-class2.yaml | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/unittest/force-styles/tests/angle-class2.yaml b/unittest/force-styles/tests/angle-class2.yaml index ae2e3ff5ee..8901157d17 100644 --- a/unittest/force-styles/tests/angle-class2.yaml +++ b/unittest/force-styles/tests/angle-class2.yaml @@ -23,7 +23,11 @@ angle_coeff: ! | 3 ba 10.0 10.0 1.5 1.5 4 ba 0.0 20.0 1.5 1.5 equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474 -extract: ! "" +extract: ! | + k2 1 + k3 1 + k4 1 + theta0 1 natoms: 29 init_energy: 46.44089683774903 init_stress: ! |2- From 517b4f43426a68dcf44d796180e348c8264af3ec Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Sun, 22 Sep 2024 20:06:17 +0200 Subject: [PATCH 265/314] unit test for extract() in angle-dipole.yaml --- unittest/force-styles/tests/angle-dipole.yaml | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/unittest/force-styles/tests/angle-dipole.yaml b/unittest/force-styles/tests/angle-dipole.yaml index 877ffa19c7..3914973f0d 100644 --- a/unittest/force-styles/tests/angle-dipole.yaml +++ b/unittest/force-styles/tests/angle-dipole.yaml @@ -20,7 +20,9 @@ angle_coeff: ! | 3 50.0 120.0 4 100.0 108.5 equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474 -extract: ! "" +extract: ! | + k 1 + gamma0 1 natoms: 29 init_energy: 1003.6681304854917 init_stress: ! |2- From 662ea3a191ff1e7829b14e63f6a57828921bc96c Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Sun, 22 Sep 2024 20:08:52 +0200 Subject: [PATCH 266/314] unit test for extract() in angle-quartic.yaml --- unittest/force-styles/tests/angle-quartic.yaml | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/unittest/force-styles/tests/angle-quartic.yaml b/unittest/force-styles/tests/angle-quartic.yaml index 6ded709e84..15ec06d82a 100644 --- a/unittest/force-styles/tests/angle-quartic.yaml +++ b/unittest/force-styles/tests/angle-quartic.yaml @@ -16,7 +16,11 @@ angle_coeff: ! | 3 120.0 50.0 -9.5 -1.5 4 108.5 100.0 5.0 -2.0 equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474 -extract: ! "" +extract: ! | + k2 1 + k3 1 + k4 1 + theta0 1 natoms: 29 init_energy: 41.0458477552901 init_stress: ! |2- From 8355d3796a05974308057d35be6da192c2578e05 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Sun, 22 Sep 2024 20:09:37 +0200 Subject: [PATCH 267/314] unit test for extract() in angle-cosine_squared_restricted.yaml --- .../force-styles/tests/angle-cosine_squared_restricted.yaml | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/unittest/force-styles/tests/angle-cosine_squared_restricted.yaml b/unittest/force-styles/tests/angle-cosine_squared_restricted.yaml index 400babb3c0..341ccb3919 100644 --- a/unittest/force-styles/tests/angle-cosine_squared_restricted.yaml +++ b/unittest/force-styles/tests/angle-cosine_squared_restricted.yaml @@ -17,7 +17,9 @@ angle_coeff: ! | 3 50.0 120.0 4 100.0 108.5 equilibrium: 4 1.9216075064457567 1.9373154697137058 2.0943951023931953 1.8936822384138476 -extract: ! "" +extract: ! | + k 1 + theta0 1 natoms: 29 init_energy: 43.16721849625078 init_stress: ! |2- From 950bcba5922b9e7f28b922cf7aa2fc7005bb84f0 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Sun, 22 Sep 2024 20:22:43 +0200 Subject: [PATCH 268/314] unit test for extract() in angle-fourier.yaml --- unittest/force-styles/tests/angle-fourier.yaml | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/unittest/force-styles/tests/angle-fourier.yaml b/unittest/force-styles/tests/angle-fourier.yaml index 61165c5a92..275d62beca 100644 --- a/unittest/force-styles/tests/angle-fourier.yaml +++ b/unittest/force-styles/tests/angle-fourier.yaml @@ -16,7 +16,11 @@ angle_coeff: ! | 3 50.0 0.0 0.0 1.0 4 100.0 0.3 0.3 0.3 equilibrium: 4 3.141592653589793 1.5707963267948966 1.5707963267948966 1.8234765819369754 -extract: ! "" +extract: ! | + k 1 + C0 1 + C1 1 + C2 1 natoms: 29 init_energy: 400.84036632010225 init_stress: ! |- From 11aa128951b2a3bbd7b89012c3e47bdfbd9c193b Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Sun, 22 Sep 2024 20:23:32 +0200 Subject: [PATCH 269/314] unit test for extract() in angle-fourier_simple.yaml --- unittest/force-styles/tests/angle-fourier_simple.yaml | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/unittest/force-styles/tests/angle-fourier_simple.yaml b/unittest/force-styles/tests/angle-fourier_simple.yaml index e1a394ee3a..bd72e67912 100644 --- a/unittest/force-styles/tests/angle-fourier_simple.yaml +++ b/unittest/force-styles/tests/angle-fourier_simple.yaml @@ -16,7 +16,10 @@ angle_coeff: ! | 3 50.0 1.0 3.0 4 100.0 -0.5 1.5 equilibrium: 4 3.141592653589793 1.5707963267948966 1.0471975511965976 2.0943951023931953 -extract: ! "" +extract: ! | + k 1 + C 1 + N 1 natoms: 29 init_energy: 2474.0748013590646 init_stress: ! |- From 6f6e365682f2b68a63dead1bb4e8d65c9796db92 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Sun, 22 Sep 2024 20:24:26 +0200 Subject: [PATCH 270/314] unit test for extract() in angle-cosine_periodic.yaml --- unittest/force-styles/tests/angle-cosine_periodic.yaml | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/unittest/force-styles/tests/angle-cosine_periodic.yaml b/unittest/force-styles/tests/angle-cosine_periodic.yaml index 5c8227fcbd..ee3e5c1469 100644 --- a/unittest/force-styles/tests/angle-cosine_periodic.yaml +++ b/unittest/force-styles/tests/angle-cosine_periodic.yaml @@ -15,7 +15,10 @@ angle_coeff: ! | 3 50.0 -1 3 4 100.0 -1 4 equilibrium: 4 3.141592653589793 3.141592653589793 2.0943951023931957 2.356194490192345 -extract: ! "" +extract: ! | + k 1 + b 1 + multiplicity 1 natoms: 29 init_energy: 1178.5476942873006 init_stress: ! |2- From d787ecdcb39861d6fc794a5e9a1ce573852931ce Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 23 Sep 2024 14:44:16 -0400 Subject: [PATCH 271/314] clarify docs for XYZ file format --- doc/src/read_dump.rst | 40 +++++++++++++++++++++++++--------------- 1 file changed, 25 insertions(+), 15 deletions(-) diff --git a/doc/src/read_dump.rst b/doc/src/read_dump.rst index f912390b10..a803feb65e 100644 --- a/doc/src/read_dump.rst +++ b/doc/src/read_dump.rst @@ -115,10 +115,11 @@ to tell LAMMPS how many parallel files exist, via its specified The format of the dump file is selected through the *format* keyword. If specified, it must be the last keyword used, since all remaining -arguments are passed on to the dump reader. The *native* format is -for native LAMMPS dump files, written with a :doc:`dump atom ` -or :doc:`dump custom ` command. The *xyz* format is for generic XYZ -formatted dump files. These formats take no additional values. +arguments are passed on to the dump reader. The *native* format is for +native LAMMPS dump files, written with a :doc:`dump atom ` or +:doc:`dump custom ` command. The *xyz* format is for generic XYZ +formatted dump files (see details below). These formats take no +additional values. The *molfile* format supports reading data through using the `VMD `_ molfile plugin interface. This dump reader format is only available, @@ -231,17 +232,26 @@ will then have a label corresponding to the fix-ID rather than "x" or labels for fields *id* and *type*\ . For dump files in *xyz* format, only the *type*, *x*, *y*, and *z* -fields are supported. If the atoms have an integer number as label -(like when they are created with default setting by :doc:`dump style -` *xyz*), that number will be used at atom type. The the atom -label is a string, it is required that a map is created using the -:doc:`labelmap command ` that maps those labels to the -(numeric) atom types that LAMMPS uses. The xyz format dump file does -not store atom IDs, so these are assigned consecutively to the atoms as -they appear in the dump file, starting from 1. Thus you should ensure -that order of atoms is consistent from snapshot to snapshot in the XYZ -dump file. See the :doc:`dump_modify sort ` command if the -XYZ dump file was written by LAMMPS. +fields are supported. There are many variants of the XYZ file format. +LAMMPS will read the number of atoms from the first line of each frame, +ignore the second (title) line, and then read one line for each atom in the format: + +.. parsed-literal:: + +