From e77ec4dea6c9c91fde9e1cb6cdbb63ce83dad07e Mon Sep 17 00:00:00 2001 From: sjplimp Date: Tue, 23 Aug 2011 21:12:28 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6767 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/GPU/Install.sh | 7 +++++++ src/GPU/Package.sh | 6 ++++++ src/GPU/pair_cg_cmm_coul_long_gpu.cpp | 4 ++-- src/GPU/pair_cg_cmm_coul_msm_gpu.cpp | 2 +- src/GPU/pair_gayberne_gpu.cpp | 6 +++--- src/GPU/pair_lj96_cut_gpu.cpp | 2 +- src/GPU/pair_lj_charmm_coul_long_gpu.cpp | 4 ++-- src/GPU/pair_lj_class2_coul_long_gpu.cpp | 4 ++-- src/GPU/pair_lj_class2_gpu.cpp | 2 +- src/GPU/pair_lj_cut_coul_cut_gpu.cpp | 4 ++-- src/GPU/pair_lj_cut_coul_long_gpu.cpp | 4 ++-- src/GPU/pair_lj_cut_gpu.cpp | 2 +- src/GPU/pair_lj_cut_tgpu.cpp | 2 +- src/GPU/pair_lj_expand_gpu.cpp | 2 +- src/GPU/pair_morse_gpu.cpp | 2 +- src/GPU/pair_resquared_gpu.cpp | 6 +++--- 16 files changed, 36 insertions(+), 23 deletions(-) diff --git a/src/GPU/Install.sh b/src/GPU/Install.sh index 32ee689bed..4f16599890 100644 --- a/src/GPU/Install.sh +++ b/src/GPU/Install.sh @@ -45,6 +45,11 @@ if (test $1 = 1) then cp pair_lj_charmm_coul_long_gpu.h .. fi + if (test -e ../pair_coul_long.cpp) then + cp pair_coul_long_gpu.cpp .. + cp pair_coul_long_gpu.h .. + fi + if (test -e ../pair_cg_cmm.cpp) then cp pair_cg_cmm_gpu.cpp .. cp pair_cg_cmm_gpu.h .. @@ -112,6 +117,7 @@ elif (test $1 = 0) then rm -f ../pair_lj_class2_coul_long_gpu.cpp rm -f ../pair_lj_charmm_coul_long_gpu.cpp rm -f ../pair_lj_cut_tgpu.cpp + rm -f ../pair_coul_long_gpu.cpp rm -f ../pair_cg_cmm_gpu.cpp rm -f ../pair_cg_cmm_coul_long_gpu.cpp rm -f ../pair_cg_cmm_coul_msm.cpp @@ -134,6 +140,7 @@ elif (test $1 = 0) then rm -f ../pair_lj_class2_coul_long_gpu.h rm -f ../pair_lj_charmm_coul_long_gpu.h rm -f ../pair_lj_cut_tgpu.h + rm -f ../pair_coul_long_gpu.h rm -f ../pair_cg_cmm_gpu.h rm -f ../pair_cg_cmm_coul_long_gpu.h rm -f ../pair_cg_cmm_coul_msm.h diff --git a/src/GPU/Package.sh b/src/GPU/Package.sh index 60aa6820ca..2eb20755e6 100644 --- a/src/GPU/Package.sh +++ b/src/GPU/Package.sh @@ -15,6 +15,12 @@ for file in *.cpp *.h; do if (test $file = pair_lj_cut_coul_long_gpu.h -a ! -e ../pair_lj_cut_coul_long.cpp) then continue fi + if (test $file = pair_coul_long_gpu.cpp -a ! -e ../pair_coul_long.cpp) then + continue + fi + if (test $file = pair_coul_long_gpu.h -a ! -e ../pair_coul_long.cpp) then + continue + fi if (test $file = pair_cg_cmm_gpu.cpp -a ! -e ../pair_cg_cmm.cpp) then continue fi diff --git a/src/GPU/pair_cg_cmm_coul_long_gpu.cpp b/src/GPU/pair_cg_cmm_coul_long_gpu.cpp index 153cb98a9e..d19b2d6512 100644 --- a/src/GPU/pair_cg_cmm_coul_long_gpu.cpp +++ b/src/GPU/pair_cg_cmm_coul_long_gpu.cpp @@ -144,9 +144,9 @@ void PairCGCMMCoulLongGPU::init_style() cut_respa = NULL; if (!atom->q_flag) - error->all("Pair style cg/cmm/coul/long requires atom attribute q"); + error->all("Pair style cg/cmm/coul/long/gpu requires atom attribute q"); if (force->newton_pair) - error->all("Cannot use newton pair with GPU cg/cmm pair style"); + error->all("Cannot use newton pair with cg/cmm/coul/long/gpu pair style"); // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; diff --git a/src/GPU/pair_cg_cmm_coul_msm_gpu.cpp b/src/GPU/pair_cg_cmm_coul_msm_gpu.cpp index e88144bea1..d946b739d5 100644 --- a/src/GPU/pair_cg_cmm_coul_msm_gpu.cpp +++ b/src/GPU/pair_cg_cmm_coul_msm_gpu.cpp @@ -136,7 +136,7 @@ void PairCGCMMCoulMSMGPU::init_style() { PairCGCMMCoulMSM::init_style(); if (force->newton_pair) - error->all("Cannot use newton pair with GPU cg/cmm pair style"); + error->all("Cannot use newton pair with cg/cmm/coul/msm/gpu pair style"); // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; diff --git a/src/GPU/pair_gayberne_gpu.cpp b/src/GPU/pair_gayberne_gpu.cpp index 6713242885..c137f0f67c 100644 --- a/src/GPU/pair_gayberne_gpu.cpp +++ b/src/GPU/pair_gayberne_gpu.cpp @@ -156,9 +156,9 @@ void PairGayBerneGPU::compute(int eflag, int vflag) void PairGayBerneGPU::init_style() { if (force->newton_pair) - error->all("Cannot use newton pair with GPU Gay-Berne pair style"); + error->all("Cannot use newton pair with gayberne/gpu pair style"); if (!atom->ellipsoid_flag) - error->all("Pair gayberne requires atom style ellipsoid"); + error->all("Pair gayberne/gpu requires atom style ellipsoid"); // per-type shape precalculations // require that atom shapes are identical within each type @@ -166,7 +166,7 @@ void PairGayBerneGPU::init_style() for (int i = 1; i <= atom->ntypes; i++) { if (!atom->shape_consistency(i,shape1[i][0],shape1[i][1],shape1[i][2])) - error->all("Pair gayberne requires atoms with same type have same shape"); + error->all("Pair gayberne/gpu requires atoms with same type have same shape"); if (shape1[i][0] == 0.0) shape1[i][0] = shape1[i][1] = shape1[i][2] = 1.0; shape2[i][0] = shape1[i][0]*shape1[i][0]; diff --git a/src/GPU/pair_lj96_cut_gpu.cpp b/src/GPU/pair_lj96_cut_gpu.cpp index 108b108125..ce51b12a7b 100644 --- a/src/GPU/pair_lj96_cut_gpu.cpp +++ b/src/GPU/pair_lj96_cut_gpu.cpp @@ -128,7 +128,7 @@ void PairLJ96CutGPU::init_style() cut_respa = NULL; if (force->newton_pair) - error->all("Cannot use newton pair with GPU LJ96 pair style"); + error->all("Cannot use newton pair with lj96/cut/gpu pair style"); // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; diff --git a/src/GPU/pair_lj_charmm_coul_long_gpu.cpp b/src/GPU/pair_lj_charmm_coul_long_gpu.cpp index f66319d66d..fa48db0d9a 100644 --- a/src/GPU/pair_lj_charmm_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_charmm_coul_long_gpu.cpp @@ -147,9 +147,9 @@ void PairLJCharmmCoulLongGPU::init_style() cut_respa = NULL; if (!atom->q_flag) - error->all("Pair style lj/charmm/coul/long requires atom attribute q"); + error->all("Pair style lj/charmm/coul/long/gpu requires atom attribute q"); if (force->newton_pair) - error->all("Cannot use newton pair with GPU CHARMM pair style"); + error->all("Cannot use newton pair with lj/charmm/coul/long/gpu pair style"); // Repeat cutsq calculation because done after call to init_style double cut; diff --git a/src/GPU/pair_lj_class2_coul_long_gpu.cpp b/src/GPU/pair_lj_class2_coul_long_gpu.cpp index 6441f05419..2c7ea41531 100644 --- a/src/GPU/pair_lj_class2_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_class2_coul_long_gpu.cpp @@ -142,9 +142,9 @@ void PairLJClass2CoulLongGPU::compute(int eflag, int vflag) void PairLJClass2CoulLongGPU::init_style() { if (!atom->q_flag) - error->all("Pair style lj/class2/coul/long requires atom attribute q"); + error->all("Pair style lj/class2/coul/long/gpu requires atom attribute q"); if (force->newton_pair) - error->all("Cannot use newton pair with GPU LJ pair style"); + error->all("Cannot use newton pair with lj/class2/coul/long/gpu pair style"); // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; diff --git a/src/GPU/pair_lj_class2_gpu.cpp b/src/GPU/pair_lj_class2_gpu.cpp index f351c7ab97..c45fb5bfdb 100644 --- a/src/GPU/pair_lj_class2_gpu.cpp +++ b/src/GPU/pair_lj_class2_gpu.cpp @@ -125,7 +125,7 @@ void PairLJClass2GPU::compute(int eflag, int vflag) void PairLJClass2GPU::init_style() { if (force->newton_pair) - error->all("Cannot use newton pair with GPU LJ96 pair style"); + error->all("Cannot use newton pair with lj/class2/gpu pair style"); // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; diff --git a/src/GPU/pair_lj_cut_coul_cut_gpu.cpp b/src/GPU/pair_lj_cut_coul_cut_gpu.cpp index 791e47410e..cd19e81ca2 100644 --- a/src/GPU/pair_lj_cut_coul_cut_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_cut_gpu.cpp @@ -133,10 +133,10 @@ void PairLJCutCoulCutGPU::compute(int eflag, int vflag) void PairLJCutCoulCutGPU::init_style() { if (!atom->q_flag) - error->all("Pair style lj/cut/coul/cut requires atom attribute q"); + error->all("Pair style lj/cut/coul/cut/gpu requires atom attribute q"); if (force->newton_pair) - error->all("Cannot use newton pair with GPU LJ pair style"); + error->all("Cannot use newton pair with lj/cut/coul/cut/gpu pair style"); // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; diff --git a/src/GPU/pair_lj_cut_coul_long_gpu.cpp b/src/GPU/pair_lj_cut_coul_long_gpu.cpp index ad0414e6bb..2b3a915f0e 100644 --- a/src/GPU/pair_lj_cut_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_long_gpu.cpp @@ -145,9 +145,9 @@ void PairLJCutCoulLongGPU::init_style() cut_respa = NULL; if (!atom->q_flag) - error->all("Pair style lj/cut/coul/cut requires atom attribute q"); + error->all("Pair style lj/cut/coul/long/gpu requires atom attribute q"); if (force->newton_pair) - error->all("Cannot use newton pair with GPU LJ pair style"); + error->all("Cannot use newton pair with lj/cut/could/cut/gpu pair style"); // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; diff --git a/src/GPU/pair_lj_cut_gpu.cpp b/src/GPU/pair_lj_cut_gpu.cpp index c37ce7bd56..63a908d3e7 100644 --- a/src/GPU/pair_lj_cut_gpu.cpp +++ b/src/GPU/pair_lj_cut_gpu.cpp @@ -128,7 +128,7 @@ void PairLJCutGPU::init_style() cut_respa = NULL; if (force->newton_pair) - error->all("Cannot use newton pair with GPU LJ pair style"); + error->all("Cannot use newton pair with lj/cut/gpu pair style"); // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; diff --git a/src/GPU/pair_lj_cut_tgpu.cpp b/src/GPU/pair_lj_cut_tgpu.cpp index 2807fdaf60..043cf0e5bb 100644 --- a/src/GPU/pair_lj_cut_tgpu.cpp +++ b/src/GPU/pair_lj_cut_tgpu.cpp @@ -140,7 +140,7 @@ void PairLJCutTGPU::init_style() cut_respa = NULL; if (force->newton_pair) - error->all("Cannot use newton pair with GPU LJ pair style"); + error->all("Cannot use newton pair with lj/cut/tgpu pair style"); // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; diff --git a/src/GPU/pair_lj_expand_gpu.cpp b/src/GPU/pair_lj_expand_gpu.cpp index fc0c8812a3..f45429a9db 100644 --- a/src/GPU/pair_lj_expand_gpu.cpp +++ b/src/GPU/pair_lj_expand_gpu.cpp @@ -127,7 +127,7 @@ void PairLJExpandGPU::compute(int eflag, int vflag) void PairLJExpandGPU::init_style() { if (force->newton_pair) - error->all("Cannot use newton pair with GPU LJ pair style"); + error->all("Cannot use newton pair with lj/expand/gpu pair style"); // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; diff --git a/src/GPU/pair_morse_gpu.cpp b/src/GPU/pair_morse_gpu.cpp index a0d6be917b..ae5fcdfe64 100644 --- a/src/GPU/pair_morse_gpu.cpp +++ b/src/GPU/pair_morse_gpu.cpp @@ -125,7 +125,7 @@ void PairMorseGPU::compute(int eflag, int vflag) void PairMorseGPU::init_style() { if (force->newton_pair) - error->all("Cannot use newton pair with GPU Morse pair style"); + error->all("Cannot use newton pair with morse/gpu pair style"); // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; diff --git a/src/GPU/pair_resquared_gpu.cpp b/src/GPU/pair_resquared_gpu.cpp index 3d9a5b9f9a..69b6060394 100644 --- a/src/GPU/pair_resquared_gpu.cpp +++ b/src/GPU/pair_resquared_gpu.cpp @@ -155,9 +155,9 @@ void PairRESquaredGPU::compute(int eflag, int vflag) void PairRESquaredGPU::init_style() { if (force->newton_pair) - error->all("Cannot use newton pair with GPU RESquared pair style"); + error->all("Cannot use newton pair with resquared/gpu pair style"); if (!atom->ellipsoid_flag) - error->all("Pair resquared requires atom style ellipsoid"); + error->all("Pair resquared/gpu requires atom style ellipsoid"); // per-type shape precalculations // require that atom shapes are identical within each type @@ -165,7 +165,7 @@ void PairRESquaredGPU::init_style() for (int i = 1; i <= atom->ntypes; i++) { if (!atom->shape_consistency(i,shape1[i][0],shape1[i][1],shape1[i][2])) - error->all("Pair gayberne requires atoms with same type have same shape"); + error->all("Pair resquared/gpu requires atoms with same type have same shape"); if (setwell[i]) { shape2[i][0] = shape1[i][0]*shape1[i][0]; shape2[i][1] = shape1[i][1]*shape1[i][1];