fix when usolve-cutoff is 0

Author: zhi-wang

src/acc/amoeba/induce.cpp

@@ -3,6 +3,7 @@
 #include "ff/atom.h"
 #include "ff/image.h"
 #include "ff/nblist.h"
+#include "ff/switch.h"
 #include "math/lu.h"
 #include "seq/add.h"
 #include "seq/damp.h"
@@ -50,7 +51,7 @@ void induceMutualPcg1_acc(real (*uind)[3], real (*uinp)[3])
 
    // use sparse matrix preconditioner
    // or just use diagonal matrix preconditioner
-   const bool sparse_prec = polpcg::pcgprec;
+   const bool sparse_prec = polpcg::pcgprec and (switchOff(Switch::USOLVE) > 0);
    bool dirguess = polpcg::pcgguess;
    bool predict = polpred != UPred::NONE;
    if (predict and nualt < maxualt) {

src/acc/aplus/induce.cpp

@@ -4,6 +4,7 @@
 #include "ff/atom.h"
 #include "ff/image.h"
 #include "ff/nblist.h"
+#include "ff/switch.h"
 #include "seq/add.h"
 #include "seq/damp.h"
 #include "tool/error.h"
@@ -26,7 +27,7 @@ void induceMutualPcg3_acc(real (*uind)[3])
    bool dirguess = polpcg::pcgguess;
    // use sparse matrix preconditioner
    // or just use diagonal matrix preconditioner
-   const bool sparse_prec = polpcg::pcgprec;
+   const bool sparse_prec = polpcg::pcgprec and (switchOff(Switch::USOLVE) > 0);
 
    // zero out the induced dipoles at each site
 

src/acc/hippo/induce.cpp

@@ -5,6 +5,7 @@
 #include "ff/hippomod.h"
 #include "ff/image.h"
 #include "ff/nblist.h"
+#include "ff/switch.h"
 #include "math/lu.h"
 #include "seq/add.h"
 #include "seq/damp_hippo.h"
@@ -47,7 +48,7 @@ void induceMutualPcg2_acc(real (*uind)[3])
    bool dirguess = polpcg::pcgguess;
    // use sparse matrix preconditioner
    // or just use diagonal matrix preconditioner
-   const bool sparse_prec = polpcg::pcgprec;
+   const bool sparse_prec = polpcg::pcgprec and (switchOff(Switch::USOLVE) > 0);
 
    // zero out the induced dipoles at each site
 

src/cu/amoeba/pcg.cu

@@ -1,5 +1,6 @@
 #include "ff/amoeba/induce.h"
 #include "ff/amoebamod.h"
+#include "ff/switch.h"
 #include "seq/launch.h"
 #include "tool/error.h"
 #include "tool/ioprint.h"
@@ -150,7 +151,7 @@ void induceMutualPcg1_cu(real (*uind)[3], real (*uinp)[3])
    auto* vec = work09_;
    auto* vecp = work10_;
 
-   const bool sparse_prec = polpcg::pcgprec;
+   const bool sparse_prec = polpcg::pcgprec and (switchOff(Switch::USOLVE) > 0);
    bool dirguess = polpcg::pcgguess;
    bool predict = polpred != UPred::NONE;
    if (predict and nualt < maxualt) {

src/cu/aplus/pcg.cu

@@ -1,6 +1,7 @@
 #include "ff/amoeba/induce.h"
 #include "ff/amoebamod.h"
 #include "ff/aplus/induce.h"
+#include "ff/switch.h"
 #include "seq/launch.h"
 #include "tool/error.h"
 #include "tool/ioprint.h"
@@ -119,7 +120,7 @@ void induceMutualPcg3_cu(real (*uind)[3])
    auto* conj = work04_;
    auto* vec = work05_;
 
-   const bool sparse_prec = polpcg::pcgprec;
+   const bool sparse_prec = polpcg::pcgprec and (switchOff(Switch::USOLVE) > 0);
    bool dirguess = polpcg::pcgguess;
    bool predict = polpred != UPred::NONE;
    if (predict and nualt < maxualt) {

src/cu/hippo/pcg.cu

@@ -1,6 +1,7 @@
 #include "ff/amoeba/induce.h"
 #include "ff/amoebamod.h"
 #include "ff/hippo/induce.h"
+#include "ff/switch.h"
 #include "seq/launch.h"
 #include "tool/error.h"
 #include "tool/ioprint.h"
@@ -119,7 +120,7 @@ void induceMutualPcg2_cu(real (*uind)[3])
    auto* conj = work04_;
    auto* vec = work05_;
 
-   const bool sparse_prec = polpcg::pcgprec;
+   const bool sparse_prec = polpcg::pcgprec and (switchOff(Switch::USOLVE) > 0);
    bool dirguess = polpcg::pcgguess;
    bool predict = polpred != UPred::NONE;
    if (predict and nualt < maxualt) {

src/nblist.cpp

@@ -148,10 +148,14 @@ Nbl ulistVersion()
    if (not use(Potent::POLAR)) {
       u = Nbl::UNDEFINED;
    } else if (!limits::use_ulist) {
+      // if usolvcut > 0, the preconditioner is still used even though use_ulist is false
+      if (switchOff(Switch::USOLVE) <= 0)
+         u = Nbl::UNDEFINED;
+      else
 #if TINKER_GPULANG_CUDA
-      u = Nbl::SPATIAL;
+         u = Nbl::SPATIAL;
 #else
-      u = Nbl::DOUBLE_LOOP, pltfm_config = Platform::ACC;
+         u = Nbl::DOUBLE_LOOP, pltfm_config = Platform::ACC;
 #endif
    } else if (!bound::use_bounds) {
 #if TINKER_GPULANG_CUDA