From 5df60ac13168613ce3bdcd9651188ebda12c42e1 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 25 Jan 2012 16:00:02 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7579 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/Eqs/angle_cosine_delta.jpg | Bin 3276 -> 310 bytes doc/Eqs/angle_cosine_delta.tex | 2 +- doc/Section_accelerate.html | 13 ++++++++ doc/Section_commands.html | 58 +++++++++++++++++---------------- doc/Section_errors.html | 24 ++++++++++++++ doc/pair_buck.html | 6 ++++ doc/pair_eam.html | 6 ++++ doc/pair_table.html | 2 ++ doc/pair_yukawa.html | 2 ++ 9 files changed, 84 insertions(+), 29 deletions(-) diff --git a/doc/Eqs/angle_cosine_delta.jpg b/doc/Eqs/angle_cosine_delta.jpg index e39b62471e6e61826543a3b017970a8329349327..719a62d8b0787d0b25f856c7f4d72cf117686838 100644 GIT binary patch delta 223 zcmX>jxs7Q;e7y-HFC(KM!~Y`;VhoIoj0`A%gA*t&EdUf{M-gXcVdXS0+w%Vw0|!Wp zJ;SC8tjCLMrK1}!8_jHhD$O~>u;X3+;_L#ev|t0M81D=RaoMw9a`V`IPNjjwB7m52 zGY8Y-o%?#%9(Xy^=Kx3)2+R^0V#>`gZrvektT_WB#K3k&fxGY7FSG5;%TkS@VhlH1 V7z^**cf0nWvhsri8mgxj&gN49gLC|?0 zNCE@~v4hybV9J-mOIg7!2(&bhlS3j-9>@Hex{Z$ne z>`Q+tVydVpuA>*=^Eo1-IKk8BlCZ<3^+~f2t>@~1pT1q-gEyj?B_wZvIL|UOV#!6@4QDfX_NsWQTv>kHga)h&r|4SP#q7% zR%vEJqk*ty!NSKM7Nlt|R6*Mvhg`L!HL68xf&km}G3t>etX$0A!{U z_wLHvWm)RGwV?<3-T=P;&|f73q8JPo=ZClPZgYFhV2Cx!HHRzhciZ3k`Bt$m*;ppm z(agBs#I`!!mpqgfWO#dFgqlWNtgWJ{kJQC9YCBe{vtBO>lMr6_c=QFb7SNbv6O(Nu zTTPvq#V$Gc(Iq$z5o&{oTM?7ej1+A<^t$lIG&eyQ2O=H=1H_1RKiMdaM0dm7N$fUt zNXq(?B(I!;lR$YL>_EXzm{fk6K?u0h@jWrpPt!X?Z8`h!KwrdDZ=}PReu|DLGh~v7 z{Wvm+nR4<%VKed$W(a4ppO!!!>%E2B39_5ym9~*W-r=N+)=BY|2vR%_6hY8C%Brx( zvgrX#U_39+hoTCHPDcdvC8(*&Tqtaz4!U#%?(XcgS(}*4rq*t@a#R{j54I^6V zb*xuz9hE}<2B}miQ-oJJov28Mn5zii+6P*=y{0BepB5g42Os=#aq^|hEaxS5R{|VX zAm)E~C$>_yAvc3Yv-(qee~V>*YP5mxLJdbx+COdXPmmGaUrKSFQUnv*TaV(a9z6M^ zbr=Td&a}h%3{$7vg?_8d6o@~~=8CC7r!!Cc-r1%lkK_;YXCAvZ#x#8aqZr>PZ-KA- zch5nxf3-mR*>QKP?v~r)Q{F+wZe5Fx ziEpeMzOg$!4G$(R-nd@Yt(Mv4i>KM7^~f#fxt*mC+*A7sJuxxYiPJAc+HNgQz6v@k zp!THrCnh%*qJ64dJ+dv$a1{y%048PI5(&#j!e*==fBEG7&F<-$JHm!(>$|AgxjfRO zD0V>Dw1wlXC(Ij&`uQb0S=}7d)Fku8 z>MT&FQ! zJwE*f>fR;@lx;?F1rjoHfvHZ_(-4i5b+^3g=eN7&XDPGIz%!Q>-Ccv5E)MzlcR%vz zn3JGEVBMrfHD97*$x{Bph;$pxKEXG2xoV1QoC8+>5pj1k z2m3Q#nc#M1$)(2;=j$gI5^T)ICxWWwbNM?B*k4l=Jp;PHx zf(P%mI72o!2cPWPu*hn3pzoe=nGtHVE4>>})pUA46hoj1nNVZh@~VgBp@%k-ya8jq za*GaUw|2s5qXDPEtIs@30P>`-{DHT4?1$?%-7P>cw{kkcq{EOpWTfhE2Ww$C-+Ya` z19lY}nvOI3_TmR#*0F};(zEL_qbwEM*dLTe9*@Q3Ifz?Cpb@27w1GrdDe38qw9d##J`ylqg$q5Y9s25BEgCYGA7Eeq8~ZFgs!GhU+kQ8u zxQ_+Q7m_B&S3>WdgKWjlLC99?G187qznUc7e1uR3Q9|D(CMd@q7+>KUZ^dzsrtXZI zayeamd6XCt_PXJk8ZHgWSxR-+v-ri>6V@&<9|N|Chu*>^`WR^UF%P{b(RR z;OD1Gt^=Z{dEzp6RdQ#sk;chT@~;u`*mpopE5$IdZ!1)6Y&1*hH0go#i<_+G`#v7v zS-y5+)!aw!v9hQn@;PW=dGSb%eh%t#vUhIwkDF4zB;(rxL6w_e4=zR>*r#GhtevZ! zYkx?xUmMcGhV(YUIofc3qtua{_~b3}h~aO{Dl`_383u!}OB+)4eO5E}4+#;Uf#uVO zOF3vL!bm8jX9>Jdmx6o^{4*}6yjtofzDP4K!keH~tQOXbycQDr@PltwmI!?`x5y7; z(Nf{5a8HL;q08^j%WQih^}SA6xHR5Pl|dHLc`wsS}EKh`t~n9bC_XF zg>3sJ3QQnGJLYe+zf*d4W<-ylgeKMoiq4_xav6S_37r+1Yx0hPu^7ycP-3~lbDX?A z$bFlpJlb)AqL%$}NA@wFnxOZq7TQU=oCI$XddMaY1Xx$5&2G%w;+lof^td zG>AmVx&}yQoY?Ly32XMZ2TnTqIc)E!gJE3pAyT>Nj{iy{e$HV>cdC~H;k9Ge@ zgR18gizi13?EdAVOw-XEg%+=F<2z(sU1Xqy0Ltp1CW}&?Mj{@>y%aBD53kE z;G<_n5ebtB6&fe>6=Nn7b6 zAlzFYy;J|F!o!p>CK+$pBwEe?^|i+Hg_O_71ReohjMS zgXP(LOxI2EnN<9ZDyH3K$CK;BEfp^bL$lYU&lGHcLCcIH0NzeG9vnZu+fEJo7ns7; z@bvm@)il4mJ{<;WE2Y{zhr7}*SR$>Go~{+hU?4oOhqRA$w?ZkIbuCXFPh9;v^kDS-;3$C`(J+tF? z5jned!WEuQ)0kN92@7wlcO8=C-Rjz+o~ca@bW@S%3V8#is3-^5;}u6rr+krp)oT-$C4w)NBI$##eGO#Z&TxOJ`5=geVYar+Ki%#ae? zDZsKqfuyhrMQXFG@=b3CkWF6w-tKT^{;Fd=@)@(tz|wtgNmM5whNSsPw=BUwubtpG XUG^Wm|36IsZ}|Vq<@!#Q=d=F=L24mt diff --git a/doc/Eqs/angle_cosine_delta.tex b/doc/Eqs/angle_cosine_delta.tex index 08207edbd3..918e9e5046 100644 --- a/doc/Eqs/angle_cosine_delta.tex +++ b/doc/Eqs/angle_cosine_delta.tex @@ -3,7 +3,7 @@ \begin{document} $$ - E = K [\cos(\theta) - \cos(\theta_0)] + E = K [1 - \cos(\theta - \theta_0)] $$ \end{document} diff --git a/doc/Section_accelerate.html b/doc/Section_accelerate.html index 88f985bf5e..3311b552b9 100644 --- a/doc/Section_accelerate.html +++ b/doc/Section_accelerate.html @@ -574,6 +574,19 @@ calculations. The USER-CUDA package currently supports a wider range of pair styles and can also accelerate many fix styles and some compute styles, as well as neighbor list and PPPM calculations. +
  • The USER-CUDA package does not support acceleration for minimization. + +
  • The USER-CUDA package does not support hybrid pair styles. + +
  • The USER-CUDA package can order atoms in the neighbor list differently +from run to run resulting in a different order for force accumulation. + +
  • The USER-CUDA package has a limit on the number of atom types that can be +used in a simulation. + +
  • The GPU package requires neighbor lists to be built on the CPU when using +exclusion lists or a triclinic simulation box. +
  • The GPU package uses more GPU memory than the USER-CUDA package. This is generally not a problem since typical runs are computation-limited rather than memory-limited. diff --git a/doc/Section_commands.html b/doc/Section_commands.html index 3495b5f140..5a8dfe2157 100644 --- a/doc/Section_commands.html +++ b/doc/Section_commands.html @@ -453,35 +453,37 @@ package.
    - - - - - + + + + + + - - - - - - - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + + + + + + + +
    adp/ompairebo/ompborn/coul/long/cudaborn/coul/long/omp
    born/coul/wolf/ompborn/ompbrownian/ompbrownian/poly/omp
    buck/coul/cut/cudabuck/coul/cut/ompbuck/coul/long/cudabuck/coul/long/omp
    buck/coul/ompbuck/cudabuck/ompcolloid/omp
    comb/ompcoul/cut/ompcoul/debye/ompcoul/long/gpu
    coul/long/ompcoul/wolfdipole/cut/ompdipole/sf/omp
    dpd/ompdpd/tstat/ompeam/alloy/cudaeam/alloy/omp
    buck/coul/cut/cudabuck/coul/cut/gpubuck/coul/cut/ompbuck/coul/long/cuda
    buck/coul/long/gpubuck/coul/long/ompbuck/coul/ompbuck/cuda
    buck/gpubuck/ompcolloid/ompcomb/omp
    coul/cut/ompcoul/debye/ompcoul/long/gpucoul/long/omp
    coul/wolfdipole/cut/ompdipole/sf/ompdpd/omp
    dpd/tstat/ompeam/alloy/cudaeam/alloy/gpueam/alloy/omp
    eam/alloy/opteam/cd/ompeam/cudaeam/fs/cuda
    eam/fs/ompeam/fs/opteam/ompeam/opt
    edip/ompeim/ompgauss/ompgayberne/gpu
    gayberne/ompgran/hertz/history/ompgran/hooke/cudagran/hooke/history/omp
    gran/hooke/omphbond/dreiding/lj/omphbond/dreiding/morse/ompline/lj/omp
    lj/charmm/coul/charmm/cudalj/charmm/coul/charmm/omplj/charmm/coul/charmm/implicit/cudalj/charmm/coul/charmm/implicit/omp
    lj/charmm/coul/long/cudalj/charmm/coul/long/gpulj/charmm/coul/long/omplj/charmm/coul/long/opt
    lj/charmm/coul/pppm/omplj/class2/coul/cut/cudalj/class2/coul/cut/omplj/class2/coul/long/cuda
    lj/class2/coul/long/gpulj/class2/coul/pppm/omplj/class2/coul/long/omplj/class2/cuda
    lj/class2/gpulj/class2/omplj/coul/omplj/cut/coul/cut/cuda
    lj/cut/coul/cut/gpulj/cut/coul/cut/omplj/cut/coul/debye/cudalj/cut/coul/debye/omp
    lj/cut/coul/long/cudalj/cut/coul/long/gpulj/cut/coul/long/omplj/cut/coul/long/opt
    lj/cut/coul/long/tip4p/omplj/cut/coul/long/tip4p/optlj/cut/coul/pppm/omplj/cut/coul/pppm/tip4p/omp
    lj/cut/cudalj/cut/experimental/cudalj/cut/gpulj/cut/omp
    lj/cut/optlj/expand/cudalj/expand/gpulj/expand/omp
    lj/gromacs/coul/gromacs/cudalj/gromacs/coul/gromacs/omplj/gromacs/cudalj/gromacs/omp
    lj/sdk/gpulj/sdk/omplj/sdk/coul/long/gpulj/sdk/coul/long/omp
    lj/sf/omplj/smooth/cudalj/smooth/omplj/smooth/linear/omp
    lj96/cut/cudalj96/cut/gpulj96/cut/omplubricate/omp
    lubricate/poly/ompmorse/cudamorse/gpumorse/omp
    morse/optperi/lps/ompperi/pmb/omprebo/omp
    resquared/gpuresquared/ompsoft/ompsw/cuda
    sw/omptable/omptersoff/cudatersoff/omp
    tersoff/table/omptersoff/zbl/omptri/lj/ompyukawa/omp
    eam/fs/gpueam/fs/ompeam/fs/opteam/gpu
    eam/ompeam/optedip/ompeim/omp
    gauss/ompgayberne/gpugayberne/ompgran/hertz/history/omp
    gran/hooke/cudagran/hooke/history/ompgran/hooke/omphbond/dreiding/lj/omp
    hbond/dreiding/morse/ompline/lj/omplj/charmm/coul/charmm/cudalj/charmm/coul/charmm/omp
    lj/charmm/coul/charmm/implicit/cudalj/charmm/coul/charmm/implicit/omplj/charmm/coul/long/cudalj/charmm/coul/long/gpu
    lj/charmm/coul/long/omplj/charmm/coul/long/optlj/charmm/coul/pppm/omplj/class2/coul/cut/cuda
    lj/class2/coul/cut/omplj/class2/coul/long/cudalj/class2/coul/long/gpulj/class2/coul/pppm/omp
    lj/class2/coul/long/omplj/class2/cudalj/class2/gpulj/class2/omp
    lj/coul/omplj/cut/coul/cut/cudalj/cut/coul/cut/gpulj/cut/coul/cut/omp
    lj/cut/coul/debye/cudalj/cut/coul/debye/omplj/cut/coul/long/cudalj/cut/coul/long/gpu
    lj/cut/coul/long/omplj/cut/coul/long/optlj/cut/coul/long/tip4p/omplj/cut/coul/long/tip4p/opt
    lj/cut/coul/pppm/omplj/cut/coul/pppm/tip4p/omplj/cut/cudalj/cut/experimental/cuda
    lj/cut/gpulj/cut/omplj/cut/optlj/expand/cuda
    lj/expand/gpulj/expand/omplj/gromacs/coul/gromacs/cudalj/gromacs/coul/gromacs/omp
    lj/gromacs/cudalj/gromacs/omplj/sdk/gpulj/sdk/omp
    lj/sdk/coul/long/gpulj/sdk/coul/long/omplj/sf/omplj/smooth/cuda
    lj/smooth/omplj/smooth/linear/omplj96/cut/cudalj96/cut/gpu
    lj96/cut/omplubricate/omplubricate/poly/ompmorse/cuda
    morse/gpumorse/ompmorse/optperi/lps/omp
    peri/pmb/omprebo/ompresquared/gpuresquared/omp
    soft/ompsw/cudasw/omptable/gpu
    table/omptersoff/cudatersoff/omptersoff/table/omp
    tersoff/zbl/omptri/lj/ompyukawa/gpuyukawa/omp
    yukawa/colloid/omp
    diff --git a/doc/Section_errors.html b/doc/Section_errors.html index a6ca97835b..d4023ad812 100644 --- a/doc/Section_errors.html +++ b/doc/Section_errors.html @@ -1343,10 +1343,26 @@ in LAMMPS. the simulation box is very small in some dimension, compared to the neighbor cutoff. Use the "nsq" style instead of "bin" style. +
    Cannot use newton pair with buck/gpu pair style + +
    UNDOCUMENTED + +
    Cannot use newton pair with buck/coul/cut/gpu pair style + +
    UNDOCUMENTED + +
    Cannot use newton pair with buck/coul/long/gpu pair style + +
    UNDOCUMENTED +
    Cannot use newton pair with coul/long/gpu pair style
    UNDOCUMENTED +
    Cannot use newton pair with eam/gpu pair style + +
    UNDOCUMENTED +
    Cannot use newton pair with gayberne/gpu pair style
    UNDOCUMENTED @@ -1391,6 +1407,14 @@ neighbor cutoff. Use the "nsq" style instead of "bin" style.
    UNDOCUMENTED +
    Cannot use newton pair with table/gpu pair style + +
    UNDOCUMENTED + +
    Cannot use newton pair with yukawa/gpu pair style + +
    UNDOCUMENTED +
    Cannot use non-zero forces in an energy minimization
    Fix setforce cannot be used in this manner. Use fix addforce diff --git a/doc/pair_buck.html b/doc/pair_buck.html index 8c0d4f27f6..03f068b096 100644 --- a/doc/pair_buck.html +++ b/doc/pair_buck.html @@ -13,18 +13,24 @@

    pair_style buck/cuda command

    +

    pair_style buck/gpu command +

    pair_style buck/omp command

    pair_style buck/coul/cut command

    pair_style buck/coul/cut/cuda command

    +

    pair_style buck/coul/cut/gpu command +

    pair_style buck/coul/cut/omp command

    pair_style buck/coul/long command

    pair_style buck/coul/long/cuda command

    +

    pair_style buck/coul/long/gpu command +

    pair_style buck/coul/long/omp command

    Syntax: diff --git a/doc/pair_eam.html b/doc/pair_eam.html index 8237e2a521..929485b8cd 100644 --- a/doc/pair_eam.html +++ b/doc/pair_eam.html @@ -13,6 +13,8 @@

    pair_style eam/cuda command

    +

    pair_style eam/gpu command +

    pair_style eam/omp command

    pair_style eam/opt command @@ -21,6 +23,8 @@

    pair_style eam/alloy/cuda command

    +

    pair_style eam/alloy/gpu command +

    pair_style eam/alloy/omp command

    pair_style eam/alloy/opt command @@ -33,6 +37,8 @@

    pair_style eam/fs/cuda command

    +

    pair_style eam/fs/gpu command +

    pair_style eam/fs/omp command

    pair_style eam/fs/opt command diff --git a/doc/pair_table.html b/doc/pair_table.html index 23f0f5bd86..cc1f4702b1 100644 --- a/doc/pair_table.html +++ b/doc/pair_table.html @@ -11,6 +11,8 @@

    pair_style table command

    +

    pair_style table/gpu command +

    pair_style table/omp command

    Syntax: diff --git a/doc/pair_yukawa.html b/doc/pair_yukawa.html index 2018353626..496aee843c 100644 --- a/doc/pair_yukawa.html +++ b/doc/pair_yukawa.html @@ -11,6 +11,8 @@

    pair_style yukawa command

    +

    pair_style yukawa/gpu command +

    pair_style yukawa/omp command

    Syntax: