Changeset 962

Timestamp:

Jun 20, 2013 4:05:55 PM (10 years ago)

Author:

vondreele

Message:

implement multiprocessing for MC/SA calculations

Location:

trunk

Files:

• GSASIIgrid.py (modified) (2 diffs)
• GSASIImath.py (modified) (3 diffs)
• GSASIIphsGUI.py (modified) (4 diffs)

trunk/GSASIIgrid.py

@@ -59 +59 @@
 [ wxID_FOURCALC, wxID_FOURSEARCH, wxID_FOURCLEAR, wxID_PEAKSMOVE, wxID_PEAKSCLEAR, 
     wxID_CHARGEFLIP, wxID_PEAKSUNIQUE, wxID_PEAKSDELETE, wxID_PEAKSDA,
-    wxID_PEAKSDISTVP, wxID_PEAKSVIEWPT, wxID_FINDEQVPEAKS,wxID_SHOWBONDS,wxID_RUNMCSA,
-] = [wx.NewId() for item in range(14)]
+    wxID_PEAKSDISTVP, wxID_PEAKSVIEWPT, wxID_FINDEQVPEAKS,wxID_SHOWBONDS,wxID_MULTIMCSA,
+    wxID_SINGLEMCSA
+] = [wx.NewId() for item in range(15)]
 
 [ wxID_PWDRADD, wxID_HKLFADD,wxID_PWDANALYSIS,wxID_DATADELETE,
@@ -1741 +1742 @@
         self.GeneralCalc.Append(help='Clear map',id=wxID_FOURCLEAR, kind=wx.ITEM_NORMAL,
             text='Clear map')
-        self.GeneralCalc.Append(help='Run Monte Carlo - Simulated Annealing',id=wxID_RUNMCSA, kind=wx.ITEM_NORMAL,
-            text='MC/SA')
+        self.GeneralCalc.Append(help='Run Monte Carlo - Simulated Annealing on single processor',id=wxID_SINGLEMCSA, kind=wx.ITEM_NORMAL,
+            text='Single MC/SA')
+        self.GeneralCalc.Append(help='Run Monte Carlo - Simulated Annealing on multiprocessors',id=wxID_MULTIMCSA, kind=wx.ITEM_NORMAL,
+            text='Multi MC/SA')
         self.PostfillDataMenu()
         

trunk/GSASIImath.py

@@ -2317 +2317 @@
         x0 = schedule.getstart_temp(best_state)
     else:
+        x0 = random.uniform(size=len(x0))*(upper-lower) + lower
         best_state.x = None
         best_state.cost = numpy.Inf
@@ -2347 +2348 @@
                 newmsg='%s%8.5f\n%s%8.4f%s'%('Temperature =',schedule.T,'MC/SA Residual =',best_state.cost*100,'%'))[0]
             if not GoOn:
+                best_state.x = last_state.x.copy()
+                best_state.cost = last_state.cost
                 break
         schedule.update_temp()
@@ -2389 +2392 @@
         return best_state.x, retval
 
+def worker(iCyc,data,RBdata,reflType,reflData,covData,out_q):
+    outlist = []
+    for n in range(iCyc):
+        result = mcsaSearch(data,RBdata,reflType,reflData,covData,None)
+        outlist.append(result[0])
+        print ' MC/SA residual: %.3f%% structure factor time: %.3f'%(100*result[0][2],result[1])
+    out_q.put(outlist)
+
+def MPmcsaSearch(nCyc,data,RBdata,reflType,reflData,covData):
+    import multiprocessing as mp
+    
+    nprocs = mp.cpu_count()
+    out_q = mp.Queue()
+    procs = []
+    iCyc = np.zeros(nprocs)
+    for i in range(nCyc):
+        iCyc[i%nprocs] += 1
+    for i in range(nprocs):
+        p = mp.Process(target=worker,args=(int(iCyc[i]),data,RBdata,reflType,reflData,covData,out_q))
+        procs.append(p)
+        p.start()
+    resultlist = []
+    for i in range(nprocs):
+        resultlist += out_q.get()
+    for p in procs:
+        p.join()
+        
+    return resultlist
+    
 
 def mcsaSearch(data,RBdata,reflType,reflData,covData,pgbar):

trunk/GSASIIphsGUI.py

@@ -726 +726 @@
             line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
             line2Sizer.Add(wx.StaticText(General,label=' MC/SA runs: '),0,wx.ALIGN_CENTER_VERTICAL)
-            Cchoice = ['1','2','3','5','10','15','20','30']
+            Cchoice = ['1','2','3','4','8','12','20','32','64','128']
             cycles = wx.ComboBox(General,-1,value=str(MCSA.get('Cycles',1)),choices=Cchoice,
                 style=wx.CB_READONLY|wx.CB_DROPDOWN)
             cycles.Bind(wx.EVT_COMBOBOX,OnCycles)        
             line2Sizer.Add(cycles,0,wx.ALIGN_CENTER_VERTICAL)
-            Achoice = ['log','fast','cauchy','boltzmann','Tremayne']
+            Achoice = ['log','fast']                #these work
+#            Achoice = ['log','fast','cauchy','boltzmann','Tremayne']
             line2Sizer.Add(wx.StaticText(General,label=' MC/SA schedule: '),0,wx.ALIGN_CENTER_VERTICAL)
             Alist = wx.ComboBox(General,-1,value=MCSA['Algorithm'],choices=Achoice,
@@ -4326 +4327 @@
             MCSA.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
             G2frame.dataFrame.Update()
-
-    def OnRunMCSA(event):
+            
+    def OnRunMultiMCSA(event):
+        RunMCSA('multi')
+        
+    def OnRunSingleMCSA(event):
+        RunMCSA('single')
+
+    def RunMCSA(process):
         generalData = data['General']
         mcsaControls = generalData['MCSA controls']
@@ -4361 +4368 @@
             print '**** ERROR - no models defined for MC/SA run****'
             return
-        pgbar = wx.ProgressDialog('MC/SA','Residual Rcf =',101.0, 
-            style = wx.PD_ELAPSED_TIME|wx.PD_AUTO_HIDE|wx.PD_CAN_ABORT)
-        screenSize = wx.ClientDisplayRect()
-        Size = pgbar.GetSize()
-        Size = (int(Size[0]*1.2),Size[1]) # increase size a bit along x
-        pgbar.SetPosition(wx.Point(screenSize[2]-Size[0]-305,screenSize[1]+5))
-        pgbar.SetSize(Size)
+        if process == 'single':
+            pgbar = wx.ProgressDialog('MC/SA','Residual Rcf =',101.0, 
+                style = wx.PD_ELAPSED_TIME|wx.PD_AUTO_HIDE|wx.PD_CAN_ABORT)
+            screenSize = wx.ClientDisplayRect()
+            Size = pgbar.GetSize()
+            Size = (int(Size[0]*1.2),Size[1]) # increase size a bit along x
+            pgbar.SetPosition(wx.Point(screenSize[2]-Size[0]-305,screenSize[1]+5))
+            pgbar.SetSize(Size)
+        else:
+            pgbar = None
         time1 = time.time()
         try:
             tsf = 0.
-            for i in range(mcsaControls['Cycles']):
-                Result,tsum = G2mth.mcsaSearch(data,RBdata,reflType,reflData,covData,pgbar)
-                MCSAdata['Results'].append(Result)
-                print ' MC/SA runs completed: %d residual: %.3f%%'%(i,100*Result[2])
-                tsf += tsum
+            nCyc = mcsaControls['Cycles']
+            if process == 'single':
+                for i in range(nCyc):
+                    Result,tsum = G2mth.mcsaSearch(data,RBdata,reflType,reflData,covData,pgbar)
+                    MCSAdata['Results'].append(Result)
+                    print ' MC/SA run completed: %d residual: %.3f%%'%(i,100*Result[2])
+                    tsf += tsum
+                print ' Structure factor time: %.2f'%(tsf)
+            else:
+                MCSAdata['Results'] = G2mth.MPmcsaSearch(nCyc,data,RBdata,reflType,reflData,covData)
             print ' MC/SA run time: %.2f'%(time.time()-time1)
-            print ' Structure factor time: %.2f'%(tsf)
         finally:
-            pgbar.Destroy()
+            if process == 'single':
+                pgbar.Destroy()
         MCSAdata['Results'] = G2mth.sortArray(MCSAdata['Results'],2,reverse=False)
         UpdateMCSA()
@@ -5078 +5093 @@
     G2frame.dataFrame.Bind(wx.EVT_MENU, OnChargeFlip, id=G2gd.wxID_CHARGEFLIP)
     G2frame.dataFrame.Bind(wx.EVT_MENU, OnFourClear, id=G2gd.wxID_FOURCLEAR)
-    G2frame.dataFrame.Bind(wx.EVT_MENU, OnRunMCSA, id=G2gd.wxID_RUNMCSA)    
+    G2frame.dataFrame.Bind(wx.EVT_MENU, OnRunSingleMCSA, id=G2gd.wxID_SINGLEMCSA)    
+    G2frame.dataFrame.Bind(wx.EVT_MENU, OnRunMultiMCSA, id=G2gd.wxID_MULTIMCSA)    
     G2frame.dataDisplay.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, OnPageChanged)