Adding an openACC interface to ParallelTaskManager

regtest/targetGPU/rt-PBC/COLVAR.reference

@@ -0,0 +1,3 @@
+#! FIELDS time d2
+ 0.000000 1.000000
+ 0.050000 9.000000

regtest/targetGPU/rt-PBC/config

@@ -0,0 +1,4 @@
+type=driver
+plumed_needs="dlopen"
+arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz"
+export NVCOMPILER_ACC_NOTIFY=31

regtest/targetGPU/rt-PBC/pbctest.cpp

@@ -0,0 +1,138 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+   Copyright (c) 2013 The plumed team
+   (see the PEOPLE file at the root of the distribution for a list of names)
+
+   See http://www.plumed-code.org for more information.
+
+   This file is part of plumed, version 2.0.
+
+   plumed is free software: you can redistribute it and/or modify
+   it under the terms of the GNU Lesser General Public License as published by
+   the Free Software Foundation, either version 3 of the License, or
+   (at your option) any later version.
+
+   plumed is distributed in the hope that it will be useful,
+   but WITHOUT ANY WARRANTY; without even the implied warranty of
+   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+   GNU Lesser General Public License for more details.
+
+   You should have received a copy of the GNU Lesser General Public License
+   along with plumed.  If not, see <http://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+#include "colvar/Colvar.h"
+#include "core/ActionRegister.h"
+
+#include <string>
+#include <cmath>
+
+using namespace std;
+
+namespace PLMD{
+
+  class Distance : public colvar::Colvar {
+    bool components;
+    bool pbc;
+
+  public:
+    static void registerKeywords( Keywords& keys );
+    Distance(const ActionOptions&);
+  // active methods:
+    virtual void calculate();
+  };
+
+PLUMED_REGISTER_ACTION(Distance,"TESTPBCS")
+
+void Distance::registerKeywords( Keywords& keys ){
+  Colvar::registerKeywords( keys );
+  keys.add("atoms","ATOMS","the pair of atom that we are calculating the distance between");
+  keys.addFlag("COMPONENTS",false,"calculate the x, y and z components of the distance separately and store them as label.x, label.y and label.z");  
+}
+
+Distance::Distance(const ActionOptions&ao):
+PLUMED_COLVAR_INIT(ao),
+components(false),
+pbc(true)
+{
+  vector<AtomNumber> atoms;
+  parseAtomList("ATOMS",atoms);
+  if(atoms.size()!=2)
+    error("Number of specified atoms should be 2");
+  parseFlag("COMPONENTS",components);
+  pbc=true;
+  checkRead();
+
+  log.printf("  between atoms %d %d\n",atoms[0].serial(),atoms[1].serial());
+  if(pbc) log.printf("  using periodic boundary conditions\n");
+  else    log.printf("  without periodic boundary conditions\n");
+
+
+  if(!components){
+
+    addValueWithDerivatives(); setNotPeriodic();
+
+  } else{
+    addComponentWithDerivatives("x"); componentIsNotPeriodic("x");
+    addComponentWithDerivatives("y"); componentIsNotPeriodic("y");
+    addComponentWithDerivatives("z"); componentIsNotPeriodic("z");
+  }
+
+  requestAtoms(atoms);
+}
+
+void Distance::calculate(){
+
+
+  Vector a=getPosition(0);
+  Vector b=getPosition(1);
+  std::vector<Vector> d(1);
+  auto & pbc=getPbc();
+
+
+
+  //doing this on the GPU losing A lot of time, to check if pbc is correcly there
+  #pragma acc data copyin(a[0:3],b[0:3]) copyout(d[0:1])
+  {
+
+#pragma acc kernels present(pbc)
+{
+  d[0]=delta(a,b);
+  pbc.apply(d);
+}
+
+  }
+    auto distance=d[0];
+
+  const double value=distance.modulo();
+  const double invvalue=1.0/value;
+
+  if(!components){
+
+    setAtomsDerivatives(0,-invvalue*distance);
+    setAtomsDerivatives(1,invvalue*distance);
+    setBoxDerivatives  (-invvalue*Tensor(distance,distance));
+    setValue           (value);
+
+  }else{
+
+    Value* valuex=getPntrToComponent("x");
+    Value* valuey=getPntrToComponent("y");
+    Value* valuez=getPntrToComponent("z");
+
+    setAtomsDerivatives (valuex,0,Vector(-1,0,0));
+    setAtomsDerivatives (valuex,1,Vector(+1,0,0));
+    setBoxDerivatives   (valuex,Tensor(distance,Vector(-1,0,0)));
+    valuex->set(distance[0]);
+
+    setAtomsDerivatives (valuey,0,Vector(0,-1,0));
+    setAtomsDerivatives (valuey,1,Vector(0,+1,0));
+    setBoxDerivatives   (valuey,Tensor(distance,Vector(0,-1,0)));
+    valuey->set(distance[1]);
+
+    setAtomsDerivatives (valuez,0,Vector(0,0,-1));
+    setAtomsDerivatives (valuez,1,Vector(0,0,+1));
+    setBoxDerivatives   (valuez,Tensor(distance,Vector(0,0,-1)));
+    valuez->set(distance[2]);
+  };
+}
+
+}

regtest/targetGPU/rt-PBC/plumed.dat

@@ -0,0 +1,8 @@
+# This is loading a collective variable on the fly:
+LOAD FILE=./pbctest.cpp
+
+d2: TESTPBCS ATOMS=1,2
+
+PRINT FILE=COLVAR ARG=d2
+
+ENDPLUMED

regtest/targetGPU/rt-PBC/trajectory.xyz

@@ -0,0 +1,20 @@
+8
+10 0 0 0 10 0 0 0 10
+X 0.5 0.5 0.5
+X 0.5 0.5 9.5
+X 0.5 9.5 0.5
+X 0.5 9.5 9.5
+X 9.5 0.5 0.5
+X 9.5 0.5 9.5
+X 9.5 9.5 0.5
+X 9.5 9.5 9.5
+8
+10 10 0 0 10 10 10 0 10
+X 0.5 0.5 0.5
+X 0.5 0.5 9.5
+X 0.5 9.5 0.5
+X 0.5 9.5 9.5
+X 9.5 0.5 0.5
+X 9.5 0.5 9.5
+X 9.5 9.5 0.5
+X 9.5 9.4 9.5

regtest/targetGPU/rt-basic-print/Makefile

@@ -0,0 +1 @@
+include ../../scripts/test.make

regtest/targetGPU/rt-basic-print/angles.reference

@@ -0,0 +1,6 @@
+#! FIELDS time a1 a2 a3 a4.1 a4.2 a4.3
+ 0.000000   1.0395   0.0456   2.0492   1.0395   0.0456   2.0492
+ 0.050000   1.0470   0.0616   2.0374   1.0470   0.0616   2.0374
+ 0.100000   1.0147   0.0585   2.0184   1.0147   0.0585   2.0184
+ 0.150000   0.9828   0.0960   1.9817   0.9828   0.0960   1.9817
+ 0.200000   0.9937   0.1207   1.9483   0.9937   0.1207   1.9483

regtest/targetGPU/rt-basic-print/cdipoles.reference

@@ -0,0 +1,6 @@
+#! FIELDS time cdip1.x cdip2.x cdip4.x.1 cdip4.x.2 cdip1.y cdip2.y cdip4.y.1 cdip4.y.2 cdip1.z cdip2.z cdip4.z.1 cdip4.z.2
+ 0.000000  -0.4267   0.3432  -0.4267   0.3432   0.2611  -1.5313   0.2611  -1.5313  -1.5227  -3.1923  -1.5227  -3.1923
+ 0.050000  -0.4213   0.2062  -0.4213   0.2062   0.2417  -1.6996   0.2417  -1.6996  -1.5227  -3.1625  -1.5227  -3.1625
+ 0.100000  -0.4196  -0.1063  -0.4196  -0.1063   0.2235  -1.8309   0.2235  -1.8309  -1.5305  -3.2191  -1.5305  -3.2191
+ 0.150000  -0.4213  -0.4574  -0.4213  -0.4574   0.2043  -1.8013   0.2043  -1.8013  -1.5469  -3.2733  -1.5469  -3.2733
+ 0.200000  -0.4273  -0.7214  -0.4273  -0.7214   0.1736  -1.6515   0.1736  -1.6515  -1.5567  -3.3560  -1.5567  -3.3560

regtest/targetGPU/rt-basic-print/cdists.reference

@@ -0,0 +1,6 @@
+#! FIELDS time cd1.x cd2.x cd3.x cd4.x.1 cd4.x.2 cd4.x.3 cd1.y cd2.y cd3.y cd4.y.1 cd4.y.2 cd4.y.3 cd1.z cd2.z cd3.z cd4.z.1 cd4.z.2 cd4.z.3
+ 0.000000   0.9469  -0.7971   0.8627   0.9469  -0.7971   0.8627  -0.0122   0.0471  -0.0036  -0.0122   0.0471  -0.0036   0.8351   0.7525   0.8682   0.8351   0.7525   0.8682
+ 0.050000   1.0252  -0.8061   0.8707   1.0252  -0.8061   0.8707  -0.0079   0.0553  -0.0081  -0.0079   0.0553  -0.0081   0.8276   0.6842   0.9041   0.8276   0.6842   0.9041
+ 0.100000   1.1035  -0.8696   0.8712   1.1035  -0.8696   0.8712  -0.0087   0.0253  -0.0381  -0.0087   0.0253  -0.0381   0.8507   0.6663   0.9327   0.8507   0.6663   0.9327
+ 0.150000   1.1806  -0.9524   0.8806   1.1806  -0.9524   0.8806   0.0050   0.0044  -0.0700   0.0050   0.0044  -0.0700   0.8849   0.6672   0.9457   0.8849   0.6672   0.9457
+ 0.200000   1.2153  -1.0250   0.8986   1.2153  -1.0250   0.8986   0.0035   0.0151  -0.0441   0.0035   0.0151  -0.0441   0.8633   0.6541   0.9340   0.8633   0.6541   0.9340

regtest/targetGPU/rt-basic-print/config

@@ -0,0 +1,25 @@
+#Hello!
+# this test shows that when POSITIONS and DISTANCE are both using the GPU something breaks
+type=driver
+# this is to test a different name
+arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f --pdb test.pdb"
+extra_files="../../trajectories/trajectory.xyz"
+
+
+
+export NVCOMPILER_ACC_NOTIFY=0
+
+#####NVCOMPILER_ACC_NOTIFY:
+# With no argument, a debug message will be written to stderr for each kernel 
+# launch and/or data transfer. When set to an integer value, the value is used as
+#  a bit mask to print information about:
+# 
+# 1: kernel launches
+# 
+# 2: data transfers
+# 
+# 4: region entry/exit
+# 
+# 8: wait operations or synchronizations with the device
+# 
+# 16: device memory allocates and deallocates

regtest/targetGPU/rt-basic-print/ctorsions.reference

@@ -0,0 +1,6 @@
+#! FIELDS time ct1 ct2 ct3 ct4.1 ct4.2 ct4.3
+ 0.000000   0.3599   1.0000   0.4204   0.3599   1.0000   0.4204
+ 0.050000   0.4072   0.9999   0.4266   0.4072   0.9999   0.4266
+ 0.100000   0.4886   0.9999   0.2833   0.4886   0.9999   0.2833
+ 0.150000   0.5689   0.9993   0.1439   0.5689   0.9993   0.1439
+ 0.200000   0.6255   0.9995   0.0727   0.6255   0.9995   0.0727

regtest/targetGPU/rt-basic-print/ctorsions2.reference

@@ -0,0 +1,6 @@
+#! FIELDS time ct1 ct2 ct3 ct5.1 ct5.2 ct5.3
+ 0.000000   0.3599   1.0000   0.4204   0.3599   1.0000   0.4204
+ 0.050000   0.4072   0.9999   0.4266   0.4072   0.9999   0.4266
+ 0.100000   0.4886   0.9999   0.2833   0.4886   0.9999   0.2833
+ 0.150000   0.5689   0.9993   0.1439   0.5689   0.9993   0.1439
+ 0.200000   0.6255   0.9995   0.0727   0.6255   0.9995   0.0727

regtest/targetGPU/rt-basic-print/dipoles.reference

@@ -0,0 +1,6 @@
+#! FIELDS time dip1 dip2 dip4.1 dip4.2
+ 0.000000   1.6028   3.5572   1.6028   3.5572
+ 0.050000   1.5983   3.5962   1.5983   3.5962
+ 0.100000   1.6026   3.7048   1.6026   3.7048
+ 0.150000   1.6162   3.7641   1.6162   3.7641
+ 0.200000   1.6235   3.8092   1.6235   3.8092

regtest/targetGPU/rt-basic-print/dists.reference

@@ -0,0 +1,6 @@
+#! FIELDS time d1 d2 d3 d4.1 d4.2 d4.3
+ 0.000000   1.2626   1.0972   1.2240   1.2626   1.0972   1.2240
+ 0.050000   1.3176   1.0588   1.2552   1.3176   1.0588   1.2552
+ 0.100000   1.3934   1.0958   1.2768   1.3934   1.0958   1.2768
+ 0.150000   1.4755   1.1628   1.2941   1.4755   1.1628   1.2941
+ 0.200000   1.4908   1.2160   1.2968   1.4908   1.2160   1.2968

regtest/targetGPU/rt-basic-print/plumed.dat

@@ -0,0 +1,61 @@
+d1: DISTANCE ATOMS=1,2
+d2: DISTANCE ATOMS=3,4
+d3: DISTANCE ATOMS=5,6
+d4: DISTANCE ATOMS1=1,2 ATOMS2=3,4 ATOMS3=5,6 USEGPU
+PRINT ARG=d1,d2,d3,d4 FILE=dists FMT=%8.4f
+
+cd1: DISTANCE ATOMS=1,2 COMPONENTS
+cd2: DISTANCE ATOMS=3,4 COMPONENTS
+cd3: DISTANCE ATOMS=5,6 COMPONENTS
+cd4: DISTANCE ATOMS1=1,2 ATOMS2=3,4 ATOMS3=5,6 COMPONENTS USEGPU
+PRINT ARG=cd1.x,cd2.x,cd3.x,cd4.x,cd1.y,cd2.y,cd3.y,cd4.y,cd1.z,cd2.z,cd3.z,cd4.z FILE=cdists FMT=%8.4f
+
+scd1: DISTANCE ATOMS=1,2 SCALED_COMPONENTS
+scd2: DISTANCE ATOMS=3,4 SCALED_COMPONENTS
+scd3: DISTANCE ATOMS=5,6 SCALED_COMPONENTS
+scd4: DISTANCE ATOMS1=1,2 ATOMS2=3,4 ATOMS3=5,6 SCALED_COMPONENTS USEGPU
+PRINT ARG=scd1.a,scd2.a,scd3.a,scd4.a,scd1.b,scd2.b,scd3.b,scd4.b,scd1.c,scd2.c,scd3.c,scd4.c FILE=scdists FMT=%8.4f
+
+a1: ANGLE ATOMS=1,2,3
+a2: ANGLE ATOMS=4,5,6,7
+a3: ANGLE ATOMS=8,9,10
+a4: ANGLE ATOMS1=1,2,3 ATOMS2=4,5,6,7 ATOMS3=8,9,10 USEGPU
+PRINT ARG=a1,a2,a3,a4 FILE=angles FMT=%8.4f
+
+t1: TORSION ATOMS=1,2,3,4
+t2: TORSION VECTORA=5,6 AXIS=7,8 VECTORB=9,10
+t3: TORSION ATOMS=11,12,13,14
+t4: TORSION ATOMS1=1,2,3,4 VECTORA2=5,6 AXIS2=7,8 VECTORB2=9,10 ATOMS3=11,12,13,14 USEGPU
+PRINT ARG=t1,t2,t3,t4 FILE=torsions FMT=%8.4f
+
+ct1: TORSION ATOMS=1,2,3,4 COSINE 
+ct2: TORSION VECTORA=5,6 AXIS=7,8 VECTORB=9,10 COSINE
+ct3: TORSION ATOMS=11,12,13,14 COSINE
+ct4: TORSION ATOMS1=1,2,3,4 VECTORA2=5,6 AXIS2=7,8 VECTORB2=9,10 ATOMS3=11,12,13,14 COSINE USEGPU
+PRINT ARG=ct1,ct2,ct3,ct4 FILE=ctorsions FMT=%8.4f
+
+tt4: TORSION ATOMS1=1,2,3,4 VECTORA2=5,6 AXIS2=7,8 VECTORB2=9,10 ATOMS3=11,12,13,14 USEGPU
+ct5: CUSTOM ARG=tt4 FUNC=cos(x) PERIODIC=NO
+PRINT ARG=ct1,ct2,ct3,ct5 FILE=ctorsions2 FMT=%8.4f
+
+p1: POSITION ATOM=1
+p2: POSITION ATOM=3
+p3: POSITION ATOM=5
+p4: POSITION ATOM1=1 ATOM2=3 ATOM3=5 USEGPU
+PRINT ARG=p1.x,p2.x,p3.x,p4.x,p1.y,p2.y,p3.y,p4.y,p1.z,p2.z,p3.z,p4.z FILE=pos FMT=%8.4f
+
+sp1: POSITION ATOM=1 SCALED_COMPONENTS
+sp2: POSITION ATOM=3 SCALED_COMPONENTS
+sp3: POSITION ATOM=5 SCALED_COMPONENTS
+sp4: POSITION ATOM1=1 ATOM2=3 ATOM3=5 SCALED_COMPONENTS USEGPU
+PRINT ARG=sp1.a,sp2.a,sp3.a,sp4.a,sp1.b,sp2.b,sp3.b,sp4.b,sp1.c,sp2.c,sp3.c,sp4.c FILE=spos FMT=%8.4f
+
+dip1: DIPOLE GROUP=1-6
+dip2: DIPOLE GROUP=7-12
+dip4: DIPOLE GROUP1=1-6 GROUP2=7-12 USEGPU
+PRINT ARG=dip1,dip2,dip4 FILE=dipoles FMT=%8.4f
+
+cdip1: DIPOLE GROUP=1-6 COMPONENTS
+cdip2: DIPOLE GROUP=7-12 COMPONENTS
+cdip4: DIPOLE GROUP1=1-6 GROUP2=7-12 COMPONENTS USEGPU
+PRINT ARG=cdip1.x,cdip2.x,cdip4.x,cdip1.y,cdip2.y,cdip4.y,cdip1.z,cdip2.z,cdip4.z FILE=cdipoles FMT=%8.4f

regtest/targetGPU/rt-basic-print/pos.reference

@@ -0,0 +1,6 @@
+#! FIELDS time p1.x p2.x p3.x p4.x.1 p4.x.2 p4.x.3 p1.y p2.y p3.y p4.y.1 p4.y.2 p4.y.3 p1.z p2.z p3.z p4.z.1 p4.z.2 p4.z.3
+ 0.000000  -0.0344   0.8323  -0.0019  -0.0344   0.8323  -0.0019  -0.0030   0.8489   0.0445  -0.0030   0.8489   0.0445   0.0090   0.0428   1.6216   0.0090   0.0428   1.6216
+ 0.050000  -0.0551   0.8420  -0.0082  -0.0551   0.8420  -0.0082  -0.0033   0.8616   0.0885  -0.0033   0.8616   0.0885   0.0122   0.0793   1.5777   0.0122   0.0793   1.5777
+ 0.100000  -0.0728   0.8579  -0.0086  -0.0728   0.8579  -0.0086   0.0172   0.8613   0.1559   0.0172   0.8613   0.1559   0.0094   0.0861   1.5568   0.0094   0.0861   1.5568
+ 0.150000  -0.0874   0.8938  -0.0086  -0.0874   0.8938  -0.0086   0.0351   0.8548   0.2284   0.0351   0.8548   0.2284   0.0130   0.0685   1.5670   0.0130   0.0685   1.5670
+ 0.200000  -0.0914   0.9332  -0.0138  -0.0914   0.9332  -0.0138   0.0528   0.8608   0.2562   0.0528   0.8608   0.2562   0.0408   0.0482   1.5913   0.0408   0.0482   1.5913

regtest/targetGPU/rt-basic-print/scdists.reference

@@ -0,0 +1,30 @@
+#! FIELDS time scd1.a scd2.a scd3.a scd4.a.1 scd4.a.2 scd4.a.3 scd1.b scd2.b scd3.b scd4.b.1 scd4.b.2 scd4.b.3 scd1.c scd2.c scd3.c scd4.c.1 scd4.c.2 scd4.c.3
+#! SET min_scd1.a -0.5
+#! SET max_scd1.a +0.5
+#! SET min_scd2.a -0.5
+#! SET max_scd2.a +0.5
+#! SET min_scd3.a -0.5
+#! SET max_scd3.a +0.5
+#! SET min_scd4.a -0.5
+#! SET max_scd4.a +0.5
+#! SET min_scd1.b -0.5
+#! SET max_scd1.b +0.5
+#! SET min_scd2.b -0.5
+#! SET max_scd2.b +0.5
+#! SET min_scd3.b -0.5
+#! SET max_scd3.b +0.5
+#! SET min_scd4.b -0.5
+#! SET max_scd4.b +0.5
+#! SET min_scd1.c -0.5
+#! SET max_scd1.c +0.5
+#! SET min_scd2.c -0.5
+#! SET max_scd2.c +0.5
+#! SET min_scd3.c -0.5
+#! SET max_scd3.c +0.5
+#! SET min_scd4.c -0.5
+#! SET max_scd4.c +0.5
+ 0.000000   0.1879  -0.1582   0.1712   0.1879  -0.1582   0.1712  -0.0024   0.0093  -0.0007  -0.0024   0.0093  -0.0007   0.1657   0.1494   0.1723   0.1657   0.1494   0.1723
+ 0.050000   0.2035  -0.1600   0.1728   0.2035  -0.1600   0.1728  -0.0016   0.0110  -0.0016  -0.0016   0.0110  -0.0016   0.1642   0.1358   0.1794   0.1642   0.1358   0.1794
+ 0.100000   0.2190  -0.1726   0.1729   0.2190  -0.1726   0.1729  -0.0017   0.0050  -0.0076  -0.0017   0.0050  -0.0076   0.1688   0.1322   0.1851   0.1688   0.1322   0.1851
+ 0.150000   0.2343  -0.1890   0.1748   0.2343  -0.1890   0.1748   0.0010   0.0009  -0.0139   0.0010   0.0009  -0.0139   0.1756   0.1324   0.1877   0.1756   0.1324   0.1877
+ 0.200000   0.2412  -0.2034   0.1783   0.2412  -0.2034   0.1783   0.0007   0.0030  -0.0088   0.0007   0.0030  -0.0088   0.1713   0.1298   0.1854   0.1713   0.1298   0.1854

regtest/targetGPU/rt-basic-print/spos.reference

@@ -0,0 +1,30 @@
+#! FIELDS time sp1.a sp2.a sp3.a sp4.a.1 sp4.a.2 sp4.a.3 sp1.b sp2.b sp3.b sp4.b.1 sp4.b.2 sp4.b.3 sp1.c sp2.c sp3.c sp4.c.1 sp4.c.2 sp4.c.3
+#! SET min_sp1.a -0.5
+#! SET max_sp1.a +0.5
+#! SET min_sp2.a -0.5
+#! SET max_sp2.a +0.5
+#! SET min_sp3.a -0.5
+#! SET max_sp3.a +0.5
+#! SET min_sp4.a -0.5
+#! SET max_sp4.a +0.5
+#! SET min_sp1.b -0.5
+#! SET max_sp1.b +0.5
+#! SET min_sp2.b -0.5
+#! SET max_sp2.b +0.5
+#! SET min_sp3.b -0.5
+#! SET max_sp3.b +0.5
+#! SET min_sp4.b -0.5
+#! SET max_sp4.b +0.5
+#! SET min_sp1.c -0.5
+#! SET max_sp1.c +0.5
+#! SET min_sp2.c -0.5
+#! SET max_sp2.c +0.5
+#! SET min_sp3.c -0.5
+#! SET max_sp3.c +0.5
+#! SET min_sp4.c -0.5
+#! SET max_sp4.c +0.5
+ 0.000000  -0.0068   0.1652  -0.0004  -0.0068   0.1652  -0.0004  -0.0006   0.1685   0.0088  -0.0006   0.1685   0.0088   0.0018   0.0085   0.3218   0.0018   0.0085   0.3218
+ 0.050000  -0.0109   0.1671  -0.0016  -0.0109   0.1671  -0.0016  -0.0007   0.1710   0.0176  -0.0007   0.1710   0.0176   0.0024   0.0157   0.3131   0.0024   0.0157   0.3131
+ 0.100000  -0.0145   0.1703  -0.0017  -0.0145   0.1703  -0.0017   0.0034   0.1709   0.0309   0.0034   0.1709   0.0309   0.0019   0.0171   0.3090   0.0019   0.0171   0.3090
+ 0.150000  -0.0173   0.1774  -0.0017  -0.0173   0.1774  -0.0017   0.0070   0.1696   0.0453   0.0070   0.1696   0.0453   0.0026   0.0136   0.3110   0.0026   0.0136   0.3110
+ 0.200000  -0.0181   0.1852  -0.0027  -0.0181   0.1852  -0.0027   0.0105   0.1708   0.0509   0.0105   0.1708   0.0509   0.0081   0.0096   0.3158   0.0081   0.0096   0.3158