Change PaddedVector to PaddedHostVector for force CPU buffer

[alexxy/gromacs.git] / src / gromacs / mdrun / tpi.cpp

diff --git a/src/gromacs/mdrun/tpi.cpp b/src/gromacs/mdrun/tpi.cpp
index 46c73da8d6372bb7578a3b6b147a1d90850e497b..a72e3607b8dc38a537d38d3ad8d4b58427950aba 100644 (file)
--- a/src/gromacs/mdrun/tpi.cpp
+++ b/src/gromacs/mdrun/tpi.cpp
@@ -165,33 +165,33 @@ LegacySimulator::do_tpi()
 {
     GMX_RELEASE_ASSERT(gmx_omp_nthreads_get(emntDefault) == 1, "TPI does not support OpenMP");
 
-    gmx_localtop_t          top;
-    PaddedVector<gmx::RVec> f {};
-    real                    lambda, t, temp, beta, drmax, epot;
-    double                  embU, sum_embU, *sum_UgembU, V, V_all, VembU_all;
-    t_trxstatus            *status;
-    t_trxframe              rerun_fr;
-    gmx_bool                bDispCorr, bCharge, bRFExcl, bNotLastFrame, bStateChanged, bNS;
-    tensor                  force_vir, shake_vir, vir, pres;
-    int                     a_tp0, a_tp1, ngid, gid_tp, nener, e;
-    rvec                   *x_mol;
-    rvec                    mu_tot, x_init, dx;
-    int                     nnodes, frame;
-    int64_t                 frame_step_prev, frame_step;
-    int64_t                 nsteps, stepblocksize = 0, step;
-    int64_t                 seed;
-    int                     i;
-    FILE                   *fp_tpi = nullptr;
-    char                   *ptr, *dump_pdb, **leg, str[STRLEN], str2[STRLEN];
-    double                  dbl, dump_ener;
-    gmx_bool                bCavity;
-    int                     nat_cavity  = 0, d;
-    real                   *mass_cavity = nullptr, mass_tot;
-    int                     nbin;
-    double                  invbinw, *bin, refvolshift, logV, bUlogV;
-    gmx_bool                bEnergyOutOfBounds;
-    const char             *tpid_leg[2] = {"direct", "reweighted"};
-    auto                    mdatoms     = mdAtoms->mdatoms();
+    gmx_localtop_t              top;
+    PaddedHostVector<gmx::RVec> f {};
+    real                        lambda, t, temp, beta, drmax, epot;
+    double                      embU, sum_embU, *sum_UgembU, V, V_all, VembU_all;
+    t_trxstatus                *status;
+    t_trxframe                  rerun_fr;
+    gmx_bool                    bDispCorr, bCharge, bRFExcl, bNotLastFrame, bStateChanged, bNS;
+    tensor                      force_vir, shake_vir, vir, pres;
+    int                         a_tp0, a_tp1, ngid, gid_tp, nener, e;
+    rvec                       *x_mol;
+    rvec                        mu_tot, x_init, dx;
+    int                         nnodes, frame;
+    int64_t                     frame_step_prev, frame_step;
+    int64_t                     nsteps, stepblocksize = 0, step;
+    int64_t                     seed;
+    int                         i;
+    FILE                       *fp_tpi = nullptr;
+    char                       *ptr, *dump_pdb, **leg, str[STRLEN], str2[STRLEN];
+    double                      dbl, dump_ener;
+    gmx_bool                    bCavity;
+    int                         nat_cavity  = 0, d;
+    real                       *mass_cavity = nullptr, mass_tot;
+    int                         nbin;
+    double                      invbinw, *bin, refvolshift, logV, bUlogV;
+    gmx_bool                    bEnergyOutOfBounds;
+    const char                 *tpid_leg[2] = {"direct", "reweighted"};
+    auto                        mdatoms     = mdAtoms->mdatoms();
 
     GMX_UNUSED_VALUE(outputProvider);