-
Notifications
You must be signed in to change notification settings - Fork 502
/
OpenCLContext.cpp
894 lines (833 loc) · 43.2 KB
/
OpenCLContext.cpp
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
645
646
647
648
649
650
651
652
653
654
655
656
657
658
659
660
661
662
663
664
665
666
667
668
669
670
671
672
673
674
675
676
677
678
679
680
681
682
683
684
685
686
687
688
689
690
691
692
693
694
695
696
697
698
699
700
701
702
703
704
705
706
707
708
709
710
711
712
713
714
715
716
717
718
719
720
721
722
723
724
725
726
727
728
729
730
731
732
733
734
735
736
737
738
739
740
741
742
743
744
745
746
747
748
749
750
751
752
753
754
755
756
757
758
759
760
761
762
763
764
765
766
767
768
769
770
771
772
773
774
775
776
777
778
779
780
781
782
783
784
785
786
787
788
789
790
791
792
793
794
795
796
797
798
799
800
801
802
803
804
805
806
807
808
809
810
811
812
813
814
815
816
817
818
819
820
821
822
823
824
825
826
827
828
829
830
831
832
833
834
835
836
837
838
839
840
841
842
843
844
845
846
847
848
849
850
851
852
853
854
855
856
857
858
859
860
861
862
863
864
865
866
867
868
869
870
871
872
873
874
875
876
877
878
879
880
881
882
883
884
885
886
887
888
889
890
891
892
893
894
/* -------------------------------------------------------------------------- *
* OpenMM *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2009-2023 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
* This program 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. *
* *
* This program 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 this program. If not, see <http://www.gnu.org/licenses/>. *
* -------------------------------------------------------------------------- */
#ifdef WIN32
#define _USE_MATH_DEFINES // Needed to get M_PI
#endif
#include <cmath>
#include "OpenCLContext.h"
#include "OpenCLArray.h"
#include "OpenCLBondedUtilities.h"
#include "OpenCLEvent.h"
#include "OpenCLForceInfo.h"
#include "OpenCLIntegrationUtilities.h"
#include "OpenCLKernelSources.h"
#include "OpenCLNonbondedUtilities.h"
#include "OpenCLProgram.h"
#include "openmm/common/ComputeArray.h"
#include "openmm/Platform.h"
#include "openmm/System.h"
#include "openmm/VirtualSite.h"
#include "openmm/internal/ContextImpl.h"
#include <algorithm>
#include <fstream>
#include <iostream>
#include <set>
#include <sstream>
#include <typeinfo>
using namespace OpenMM;
using namespace std;
// Uncomment the following line to enable profiling of all kernel launches. The results are written
// to stdout in the JSON format used by https://ui.perfetto.dev.
//#define ENABLE_PROFILING
#ifndef CL_DEVICE_COMPUTE_CAPABILITY_MAJOR_NV
#define CL_DEVICE_COMPUTE_CAPABILITY_MAJOR_NV 0x4000
#endif
#ifndef CL_DEVICE_COMPUTE_CAPABILITY_MINOR_NV
#define CL_DEVICE_COMPUTE_CAPABILITY_MINOR_NV 0x4001
#endif
const int OpenCLContext::ThreadBlockSize = 64;
const int OpenCLContext::TileSize = 32;
static void CL_CALLBACK errorCallback(const char* errinfo, const void* private_info, size_t cb, void* user_data) {
string skip = "OpenCL Build Warning : Compiler build log:";
if (strncmp(errinfo, skip.c_str(), skip.length()) == 0)
return; // OS X Lion insists on calling this for every build warning, even though they aren't errors.
std::cerr << "OpenCL internal error: " << errinfo << std::endl;
}
static bool isSupported(cl::Platform platform) {
string vendor = platform.getInfo<CL_PLATFORM_VENDOR>();
return (vendor.find("NVIDIA") == 0 ||
vendor.find("Advanced Micro Devices") == 0 ||
vendor.find("Apple") == 0 ||
vendor.find("Intel") == 0);
}
OpenCLContext::OpenCLContext(const System& system, int platformIndex, int deviceIndex, const string& precision, OpenCLPlatform::PlatformData& platformData, OpenCLContext* originalContext) :
ComputeContext(system), platformData(platformData), numForceBuffers(0), hasAssignedPosqCharges(false), profileStartTime(0),
integration(NULL), expression(NULL), bonded(NULL), nonbonded(NULL), pinnedBuffer(NULL) {
if (precision == "single") {
useDoublePrecision = false;
useMixedPrecision = false;
}
else if (precision == "mixed") {
useDoublePrecision = false;
useMixedPrecision = true;
}
else if (precision == "double") {
useDoublePrecision = true;
useMixedPrecision = false;
}
else
throw OpenMMException("Illegal value for Precision: "+precision);
try {
contextIndex = platformData.contexts.size();
std::vector<cl::Platform> platforms;
cl::Platform::get(&platforms);
if (platformIndex < -1 || platformIndex >= (int) platforms.size())
throw OpenMMException("Illegal value for OpenCLPlatformIndex: "+intToString(platformIndex));
if (platforms.size() > 1 && platformIndex == -1 && deviceIndex != -1)
throw OpenMMException("Specified DeviceIndex but not OpenCLPlatformIndex. When multiple platforms are available, a platform index is needed to specify a device.");
const int minThreadBlockSize = 32;
int bestSpeed = -1;
int bestDevice = -1;
int bestPlatform = -1;
bool bestSupported = false;
for (int j = 0; j < platforms.size(); j++) {
// If they supplied a valid platformIndex, we only look through that platform
if (j != platformIndex && platformIndex != -1)
continue;
// Always prefer a supported platform over an unsupported one.
bool supported = isSupported(platforms[j]);
if (!supported && bestSupported)
continue;
string platformVendor = platforms[j].getInfo<CL_PLATFORM_VENDOR>();
vector<cl::Device> devices;
try {
platforms[j].getDevices(CL_DEVICE_TYPE_ALL, &devices);
}
catch (...) {
// There are no devices available for this platform.
continue;
}
if (deviceIndex < -1 || deviceIndex >= (int) devices.size())
throw OpenMMException("Illegal value for DeviceIndex: "+intToString(deviceIndex));
for (int i = 0; i < (int) devices.size(); i++) {
// If they supplied a valid deviceIndex, we only look through that one
if (i != deviceIndex && deviceIndex != -1)
continue;
if (platformVendor == "Apple" && (devices[i].getInfo<CL_DEVICE_TYPE>() == CL_DEVICE_TYPE_CPU))
continue; // The CPU device on OS X won't work correctly.
if (useMixedPrecision || useDoublePrecision) {
bool supportsDouble = (devices[i].getInfo<CL_DEVICE_EXTENSIONS>().find("cl_khr_fp64") != string::npos);
if (!supportsDouble)
continue; // This device does not support double precision.
}
int maxSize = devices[i].getInfo<CL_DEVICE_MAX_WORK_ITEM_SIZES>()[0];
int processingElementsPerComputeUnit = 8;
if (devices[i].getInfo<CL_DEVICE_TYPE>() != CL_DEVICE_TYPE_GPU) {
processingElementsPerComputeUnit = 1;
}
else if (devices[i].getInfo<CL_DEVICE_EXTENSIONS>().find("cl_nv_device_attribute_query") != string::npos) {
cl_uint computeCapabilityMajor;
clGetDeviceInfo(devices[i](), CL_DEVICE_COMPUTE_CAPABILITY_MAJOR_NV, sizeof(cl_uint), &computeCapabilityMajor, NULL);
processingElementsPerComputeUnit = (computeCapabilityMajor < 2 ? 8 : 32);
}
else if (devices[i].getInfo<CL_DEVICE_EXTENSIONS>().find("cl_amd_device_attribute_query") != string::npos) {
// This attribute does not ensure that all queries are supported by the runtime (it may be an older runtime,
// or the CPU device) so still have to check for errors.
try {
processingElementsPerComputeUnit =
// AMD GPUs either have a single VLIW SIMD or multiple scalar SIMDs.
// The SIMD width is the number of threads the SIMD executes per cycle.
// This will be less than the wavefront width since it takes several
// cycles to execute the full wavefront.
// The SIMD instruction width is the VLIW instruction width (or 1 for scalar),
// this is the number of ALUs that can be executing per instruction per thread.
devices[i].getInfo<CL_DEVICE_SIMD_PER_COMPUTE_UNIT_AMD>() *
devices[i].getInfo<CL_DEVICE_SIMD_WIDTH_AMD>() *
devices[i].getInfo<CL_DEVICE_SIMD_INSTRUCTION_WIDTH_AMD>();
// Just in case any of the queries return 0.
if (processingElementsPerComputeUnit <= 0)
processingElementsPerComputeUnit = 1;
}
catch (cl::Error err) {
// Runtime does not support the queries so use default.
}
}
int speed = devices[i].getInfo<CL_DEVICE_MAX_COMPUTE_UNITS>()*processingElementsPerComputeUnit*devices[i].getInfo<CL_DEVICE_MAX_CLOCK_FREQUENCY>();
if (maxSize >= minThreadBlockSize && (speed > bestSpeed || (supported && !bestSupported))) {
bestDevice = i;
bestSpeed = speed;
bestPlatform = j;
bestSupported = supported;
}
}
}
if (bestPlatform == -1)
throw OpenMMException("No compatible OpenCL platform is available");
if (bestDevice == -1)
throw OpenMMException("No compatible OpenCL device is available");
if (!bestSupported)
cout << "WARNING: Using an unsupported OpenCL implementation. Results may be incorrect." << endl;
vector<cl::Device> devices;
platforms[bestPlatform].getDevices(CL_DEVICE_TYPE_ALL, &devices);
string platformVendor = platforms[bestPlatform].getInfo<CL_PLATFORM_VENDOR>();
device = devices[bestDevice];
this->deviceIndex = bestDevice;
this->platformIndex = bestPlatform;
if (device.getInfo<CL_DEVICE_MAX_WORK_GROUP_SIZE>() < minThreadBlockSize)
throw OpenMMException("The specified OpenCL device is not compatible with OpenMM");
compilationDefines["WORK_GROUP_SIZE"] = intToString(ThreadBlockSize);
if (platformVendor.size() >= 5 && platformVendor.substr(0, 5) == "Intel")
defaultOptimizationOptions = "";
else
defaultOptimizationOptions = "-cl-mad-enable -cl-no-signed-zeros";
supports64BitGlobalAtomics = (device.getInfo<CL_DEVICE_EXTENSIONS>().find("cl_khr_int64_base_atomics") != string::npos);
supportsDoublePrecision = (device.getInfo<CL_DEVICE_EXTENSIONS>().find("cl_khr_fp64") != string::npos);
if ((useDoublePrecision || useMixedPrecision) && !supportsDoublePrecision)
throw OpenMMException("This device does not support double precision");
string vendor = device.getInfo<CL_DEVICE_VENDOR>();
int numThreadBlocksPerComputeUnit = 6;
if (vendor.size() >= 5 && vendor.substr(0, 5) == "Apple") {
simdWidth = 32;
// 768 threads per GPU core.
numThreadBlocksPerComputeUnit = 12;
}
else if (vendor.size() >= 6 && vendor.substr(0, 6) == "NVIDIA") {
compilationDefines["WARPS_ARE_ATOMIC"] = "";
simdWidth = 32;
if (device.getInfo<CL_DEVICE_EXTENSIONS>().find("cl_nv_device_attribute_query") != string::npos) {
// Compute level 1.2 and later Nvidia GPUs support 64 bit atomics, even though they don't list the
// proper extension as supported. We only use them on compute level 2.0 or later, since they're very
// slow on earlier GPUs.
cl_uint computeCapabilityMajor;
clGetDeviceInfo(device(), CL_DEVICE_COMPUTE_CAPABILITY_MAJOR_NV, sizeof(cl_uint), &computeCapabilityMajor, NULL);
if (computeCapabilityMajor > 1)
supports64BitGlobalAtomics = true;
if (computeCapabilityMajor == 5) {
// Workaround for a bug in Maxwell on CUDA 6.x.
string platformVersion = platforms[bestPlatform].getInfo<CL_PLATFORM_VERSION>();
if (platformVersion.find("CUDA 6") != string::npos)
supports64BitGlobalAtomics = false;
}
}
}
else if (vendor.size() >= 28 && vendor.substr(0, 28) == "Advanced Micro Devices, Inc.") {
if (device.getInfo<CL_DEVICE_TYPE>() != CL_DEVICE_TYPE_GPU) {
/// \todo Is 6 a good value for the OpenCL CPU device?
// numThreadBlocksPerComputeUnit = ?;
simdWidth = 1;
}
else {
bool amdPostSdk2_4 = false;
// Default to 1 which will use the default kernels.
simdWidth = 1;
if (device.getInfo<CL_DEVICE_EXTENSIONS>().find("cl_amd_device_attribute_query") != string::npos) {
// This attribute does not ensure that all queries are supported by the runtime so still have to
// check for errors.
try {
// Must catch cl:Error as will fail if runtime does not support queries.
cl_uint simdPerComputeUnit = device.getInfo<CL_DEVICE_SIMD_PER_COMPUTE_UNIT_AMD>();
simdWidth = device.getInfo<CL_DEVICE_WAVEFRONT_WIDTH_AMD>();
// If the GPU has multiple SIMDs per compute unit then it is uses the scalar instruction
// set instead of the VLIW instruction set. It therefore needs more thread blocks per
// compute unit to hide memory latency.
if (simdPerComputeUnit > 1) {
if (simdWidth == 32)
numThreadBlocksPerComputeUnit = 6*simdPerComputeUnit; // Navi seems to like more thread blocks than older GPUs
else
numThreadBlocksPerComputeUnit = 4*simdPerComputeUnit;
}
// If the queries are supported then must be newer than SDK 2.4.
amdPostSdk2_4 = true;
}
catch (cl::Error err) {
// Runtime does not support the query so is unlikely to be the newer scalar GPU.
// Stay with the default simdWidth and numThreadBlocksPerComputeUnit.
}
}
// AMD APP SDK 2.4 has a performance problem with atomics. Enable the work around. This is fixed after SDK 2.4.
if (!amdPostSdk2_4)
compilationDefines["AMD_ATOMIC_WORK_AROUND"] = "";
}
}
else
simdWidth = 1;
if (supports64BitGlobalAtomics)
compilationDefines["SUPPORTS_64_BIT_ATOMICS"] = "";
if (supportsDoublePrecision)
compilationDefines["SUPPORTS_DOUBLE_PRECISION"] = "";
if (simdWidth >= 32)
compilationDefines["SYNC_WARPS"] = "mem_fence(CLK_LOCAL_MEM_FENCE)";
else
compilationDefines["SYNC_WARPS"] = "barrier(CLK_LOCAL_MEM_FENCE)";
vector<cl::Device> contextDevices;
contextDevices.push_back(device);
cl_context_properties cprops[] = {CL_CONTEXT_PLATFORM, (cl_context_properties) platforms[bestPlatform](), 0};
if (originalContext == NULL) {
context = cl::Context(contextDevices, cprops, errorCallback);
#ifdef ENABLE_PROFILING
defaultQueue = cl::CommandQueue(context, device, CL_QUEUE_PROFILING_ENABLE);
printf("[ ");
#else
defaultQueue = cl::CommandQueue(context, device);
#endif
}
else {
context = originalContext->context;
defaultQueue = originalContext->defaultQueue;
}
currentQueue = defaultQueue;
numAtoms = system.getNumParticles();
paddedNumAtoms = TileSize*((numAtoms+TileSize-1)/TileSize);
numAtomBlocks = (paddedNumAtoms+(TileSize-1))/TileSize;
numThreadBlocks = numThreadBlocksPerComputeUnit*device.getInfo<CL_DEVICE_MAX_COMPUTE_UNITS>();
if (useDoublePrecision) {
posq.initialize<mm_double4>(*this, paddedNumAtoms, "posq");
velm.initialize<mm_double4>(*this, paddedNumAtoms, "velm");
compilationDefines["USE_DOUBLE_PRECISION"] = "1";
compilationDefines["convert_real4"] = "convert_double4";
compilationDefines["make_real2"] = "make_double2";
compilationDefines["make_real3"] = "make_double3";
compilationDefines["make_real4"] = "make_double4";
compilationDefines["convert_mixed4"] = "convert_double4";
compilationDefines["make_mixed2"] = "make_double2";
compilationDefines["make_mixed3"] = "make_double3";
compilationDefines["make_mixed4"] = "make_double4";
}
else if (useMixedPrecision) {
posq.initialize<mm_float4>(*this, paddedNumAtoms, "posq");
posqCorrection.initialize<mm_float4>(*this, paddedNumAtoms, "posq");
velm.initialize<mm_double4>(*this, paddedNumAtoms, "velm");
compilationDefines["USE_MIXED_PRECISION"] = "1";
compilationDefines["convert_real4"] = "convert_float4";
compilationDefines["make_real2"] = "make_float2";
compilationDefines["make_real3"] = "make_float3";
compilationDefines["make_real4"] = "make_float4";
compilationDefines["convert_mixed4"] = "convert_double4";
compilationDefines["make_mixed2"] = "make_double2";
compilationDefines["make_mixed3"] = "make_double3";
compilationDefines["make_mixed4"] = "make_double4";
}
else {
posq.initialize<mm_float4>(*this, paddedNumAtoms, "posq");
velm.initialize<mm_float4>(*this, paddedNumAtoms, "velm");
compilationDefines["convert_real4"] = "convert_float4";
compilationDefines["make_real2"] = "make_float2";
compilationDefines["make_real3"] = "make_float3";
compilationDefines["make_real4"] = "make_float4";
compilationDefines["convert_mixed4"] = "convert_float4";
compilationDefines["make_mixed2"] = "make_float2";
compilationDefines["make_mixed3"] = "make_float3";
compilationDefines["make_mixed4"] = "make_float4";
}
longForceBuffer.initialize<cl_long>(*this, 3*paddedNumAtoms, "longForceBuffer");
posCellOffsets.resize(paddedNumAtoms, mm_int4(0, 0, 0, 0));
atomIndexDevice.initialize<cl_int>(*this, paddedNumAtoms, "atomIndexDevice");
atomIndex.resize(paddedNumAtoms);
for (int i = 0; i < paddedNumAtoms; ++i)
atomIndex[i] = i;
atomIndexDevice.upload(atomIndex);
}
catch (cl::Error err) {
std::stringstream str;
str<<"Error initializing context: "<<err.what()<<" ("<<err.err()<<")";
throw OpenMMException(str.str());
}
// Create utility kernels that are used in multiple places.
cl::Program utilities = createProgram(OpenCLKernelSources::utilities);
clearBufferKernel = cl::Kernel(utilities, "clearBuffer");
clearTwoBuffersKernel = cl::Kernel(utilities, "clearTwoBuffers");
clearThreeBuffersKernel = cl::Kernel(utilities, "clearThreeBuffers");
clearFourBuffersKernel = cl::Kernel(utilities, "clearFourBuffers");
clearFiveBuffersKernel = cl::Kernel(utilities, "clearFiveBuffers");
clearSixBuffersKernel = cl::Kernel(utilities, "clearSixBuffers");
reduceReal4Kernel = cl::Kernel(utilities, "reduceReal4Buffer");
reduceForcesKernel = cl::Kernel(utilities, "reduceForces");
reduceEnergyKernel = cl::Kernel(utilities, "reduceEnergy");
setChargesKernel = cl::Kernel(utilities, "setCharges");
// Decide whether native_sqrt(), native_rsqrt(), and native_recip() are sufficiently accurate to use.
if (!useDoublePrecision) {
cl::Kernel accuracyKernel(utilities, "determineNativeAccuracy");
OpenCLArray valuesArray(*this, 20, sizeof(mm_float8), "values");
vector<mm_float8> values(valuesArray.getSize());
float nextValue = 1e-4f;
for (auto& val : values) {
val.s0 = nextValue;
nextValue *= (float) M_PI;
}
valuesArray.upload(values);
accuracyKernel.setArg<cl::Buffer>(0, valuesArray.getDeviceBuffer());
accuracyKernel.setArg<cl_int>(1, values.size());
executeKernel(accuracyKernel, values.size());
valuesArray.download(values);
double maxSqrtError = 0.0, maxRsqrtError = 0.0, maxRecipError = 0.0, maxExpError = 0.0, maxLogError = 0.0;
for (auto& val : values) {
double v = val.s0;
double correctSqrt = sqrt(v);
maxSqrtError = max(maxSqrtError, fabs(correctSqrt-val.s1)/correctSqrt);
maxRsqrtError = max(maxRsqrtError, fabs(1.0/correctSqrt-val.s2)*correctSqrt);
maxRecipError = max(maxRecipError, fabs(1.0/v-val.s3)/val.s3);
maxExpError = max(maxExpError, fabs(exp(v)-val.s4)/val.s4);
maxLogError = max(maxLogError, fabs(log(v)-val.s5)/val.s5);
}
compilationDefines["SQRT"] = (maxSqrtError < 1e-6) ? "native_sqrt" : "sqrt";
compilationDefines["RSQRT"] = (maxRsqrtError < 1e-6) ? "native_rsqrt" : "rsqrt";
compilationDefines["RECIP"] = (maxRecipError < 1e-6) ? "native_recip" : "1.0f/";
compilationDefines["EXP"] = (maxExpError < 1e-6) ? "native_exp" : "exp";
compilationDefines["LOG"] = (maxLogError < 1e-6) ? "native_log" : "log";
}
else {
compilationDefines["SQRT"] = "sqrt";
compilationDefines["RSQRT"] = "rsqrt";
compilationDefines["RECIP"] = "1.0/";
compilationDefines["EXP"] = "exp";
compilationDefines["LOG"] = "log";
}
compilationDefines["POW"] = "pow";
compilationDefines["COS"] = "cos";
compilationDefines["SIN"] = "sin";
compilationDefines["TAN"] = "tan";
compilationDefines["ACOS"] = "acos";
compilationDefines["ASIN"] = "asin";
compilationDefines["ATAN"] = "atan";
compilationDefines["ERF"] = "erf";
compilationDefines["ERFC"] = "erfc";
// Set defines for applying periodic boundary conditions.
Vec3 boxVectors[3];
system.getDefaultPeriodicBoxVectors(boxVectors[0], boxVectors[1], boxVectors[2]);
boxIsTriclinic = (boxVectors[0][1] != 0.0 || boxVectors[0][2] != 0.0 ||
boxVectors[1][0] != 0.0 || boxVectors[1][2] != 0.0 ||
boxVectors[2][0] != 0.0 || boxVectors[2][1] != 0.0);
if (boxIsTriclinic) {
compilationDefines["APPLY_PERIODIC_TO_DELTA(delta)"] =
"{"
"real scale3 = floor(delta.z*invPeriodicBoxSize.z+0.5f); \\\n"
"delta.xyz -= scale3*periodicBoxVecZ.xyz; \\\n"
"real scale2 = floor(delta.y*invPeriodicBoxSize.y+0.5f); \\\n"
"delta.xy -= scale2*periodicBoxVecY.xy; \\\n"
"real scale1 = floor(delta.x*invPeriodicBoxSize.x+0.5f); \\\n"
"delta.x -= scale1*periodicBoxVecX.x;}";
compilationDefines["APPLY_PERIODIC_TO_POS(pos)"] =
"{"
"real scale3 = floor(pos.z*invPeriodicBoxSize.z); \\\n"
"pos.xyz -= scale3*periodicBoxVecZ.xyz; \\\n"
"real scale2 = floor(pos.y*invPeriodicBoxSize.y); \\\n"
"pos.xy -= scale2*periodicBoxVecY.xy; \\\n"
"real scale1 = floor(pos.x*invPeriodicBoxSize.x); \\\n"
"pos.x -= scale1*periodicBoxVecX.x;}";
compilationDefines["APPLY_PERIODIC_TO_POS_WITH_CENTER(pos, center)"] =
"{"
"real scale3 = floor((pos.z-center.z)*invPeriodicBoxSize.z+0.5f); \\\n"
"pos.x -= scale3*periodicBoxVecZ.x; \\\n"
"pos.y -= scale3*periodicBoxVecZ.y; \\\n"
"pos.z -= scale3*periodicBoxVecZ.z; \\\n"
"real scale2 = floor((pos.y-center.y)*invPeriodicBoxSize.y+0.5f); \\\n"
"pos.x -= scale2*periodicBoxVecY.x; \\\n"
"pos.y -= scale2*periodicBoxVecY.y; \\\n"
"real scale1 = floor((pos.x-center.x)*invPeriodicBoxSize.x+0.5f); \\\n"
"pos.x -= scale1*periodicBoxVecX.x;}";
}
else {
compilationDefines["APPLY_PERIODIC_TO_DELTA(delta)"] =
"delta.xyz -= floor(delta.xyz*invPeriodicBoxSize.xyz+0.5f)*periodicBoxSize.xyz;";
compilationDefines["APPLY_PERIODIC_TO_POS(pos)"] =
"pos.xyz -= floor(pos.xyz*invPeriodicBoxSize.xyz)*periodicBoxSize.xyz;";
compilationDefines["APPLY_PERIODIC_TO_POS_WITH_CENTER(pos, center)"] =
"{"
"pos.x -= floor((pos.x-center.x)*invPeriodicBoxSize.x+0.5f)*periodicBoxSize.x; \\\n"
"pos.y -= floor((pos.y-center.y)*invPeriodicBoxSize.y+0.5f)*periodicBoxSize.y; \\\n"
"pos.z -= floor((pos.z-center.z)*invPeriodicBoxSize.z+0.5f)*periodicBoxSize.z;}";
}
// Create utilities objects.
bonded = new OpenCLBondedUtilities(*this);
nonbonded = new OpenCLNonbondedUtilities(*this);
integration = new OpenCLIntegrationUtilities(*this, system);
expression = new OpenCLExpressionUtilities(*this);
}
OpenCLContext::~OpenCLContext() {
for (auto force : forces)
delete force;
for (auto listener : reorderListeners)
delete listener;
for (auto computation : preComputations)
delete computation;
for (auto computation : postComputations)
delete computation;
if (pinnedBuffer != NULL)
delete pinnedBuffer;
if (integration != NULL)
delete integration;
if (expression != NULL)
delete expression;
if (bonded != NULL)
delete bonded;
if (nonbonded != NULL)
delete nonbonded;
#ifdef ENABLE_PROFILING
printProfilingEvents();
printf(" ]\n");
#endif
}
void OpenCLContext::initialize() {
bonded->initialize(system);
numForceBuffers = std::max(numForceBuffers, (int) platformData.contexts.size());
int energyBufferSize = max(numThreadBlocks*ThreadBlockSize, nonbonded->getNumEnergyBuffers());
int numComputeUnits = device.getInfo<CL_DEVICE_MAX_COMPUTE_UNITS>();
if (useDoublePrecision) {
forceBuffers.initialize<mm_double4>(*this, paddedNumAtoms*numForceBuffers, "forceBuffers");
force.initialize<mm_double4>(*this, &forceBuffers.getDeviceBuffer(), paddedNumAtoms, "force");
energyBuffer.initialize<cl_double>(*this, energyBufferSize, "energyBuffer");
energySum.initialize<cl_double>(*this, numComputeUnits, "energySum");
}
else if (useMixedPrecision) {
forceBuffers.initialize<mm_float4>(*this, paddedNumAtoms*numForceBuffers, "forceBuffers");
force.initialize<mm_float4>(*this, &forceBuffers.getDeviceBuffer(), paddedNumAtoms, "force");
energyBuffer.initialize<cl_double>(*this, energyBufferSize, "energyBuffer");
energySum.initialize<cl_double>(*this, numComputeUnits, "energySum");
}
else {
forceBuffers.initialize<mm_float4>(*this, paddedNumAtoms*numForceBuffers, "forceBuffers");
force.initialize<mm_float4>(*this, &forceBuffers.getDeviceBuffer(), paddedNumAtoms, "force");
energyBuffer.initialize<cl_float>(*this, energyBufferSize, "energyBuffer");
energySum.initialize<cl_float>(*this, numComputeUnits, "energySum");
}
reduceForcesKernel.setArg<cl::Buffer>(0, longForceBuffer.getDeviceBuffer());
reduceForcesKernel.setArg<cl::Buffer>(1, forceBuffers.getDeviceBuffer());
reduceForcesKernel.setArg<cl_int>(2, paddedNumAtoms);
reduceForcesKernel.setArg<cl_int>(3, numForceBuffers);
addAutoclearBuffer(longForceBuffer);
addAutoclearBuffer(forceBuffers);
addAutoclearBuffer(energyBuffer);
int numEnergyParamDerivs = energyParamDerivNames.size();
if (numEnergyParamDerivs > 0) {
if (useDoublePrecision || useMixedPrecision)
energyParamDerivBuffer.initialize<cl_double>(*this, numEnergyParamDerivs*energyBufferSize, "energyParamDerivBuffer");
else
energyParamDerivBuffer.initialize<cl_float>(*this, numEnergyParamDerivs*energyBufferSize, "energyParamDerivBuffer");
addAutoclearBuffer(energyParamDerivBuffer);
}
int bufferBytes = max(max((int) velm.getSize()*velm.getElementSize(),
energyBufferSize*energyBuffer.getElementSize()),
(int) longForceBuffer.getSize()*longForceBuffer.getElementSize());
pinnedBuffer = new cl::Buffer(context, CL_MEM_ALLOC_HOST_PTR, bufferBytes);
pinnedMemory = currentQueue.enqueueMapBuffer(*pinnedBuffer, CL_TRUE, CL_MAP_READ | CL_MAP_WRITE, 0, bufferBytes);
for (int i = 0; i < numAtoms; i++) {
double mass = system.getParticleMass(i);
if (useDoublePrecision || useMixedPrecision)
((mm_double4*) pinnedMemory)[i] = mm_double4(0.0, 0.0, 0.0, mass == 0.0 ? 0.0 : 1.0/mass);
else
((mm_float4*) pinnedMemory)[i] = mm_float4(0.0f, 0.0f, 0.0f, mass == 0.0 ? 0.0f : (cl_float) (1.0/mass));
}
velm.upload(pinnedMemory);
findMoleculeGroups();
nonbonded->initialize(system);
}
void OpenCLContext::initializeContexts() {
getPlatformData().initializeContexts(system);
}
void OpenCLContext::addForce(ComputeForceInfo* force) {
ComputeContext::addForce(force);
OpenCLForceInfo* clinfo = dynamic_cast<OpenCLForceInfo*>(force);
if (clinfo != NULL)
requestForceBuffers(clinfo->getRequiredForceBuffers());
}
void OpenCLContext::requestForceBuffers(int minBuffers) {
numForceBuffers = std::max(numForceBuffers, minBuffers);
}
cl::Program OpenCLContext::createProgram(const string source, const char* optimizationFlags) {
return createProgram(source, map<string, string>(), optimizationFlags);
}
cl::Program OpenCLContext::createProgram(const string source, const map<string, string>& defines, const char* optimizationFlags) {
string options = (optimizationFlags == NULL ? defaultOptimizationOptions : string(optimizationFlags));
stringstream src;
if (!options.empty())
src << "// Compilation Options: " << options << endl << endl;
for (auto& pair : compilationDefines) {
// Query defines to avoid duplicate variables
if (defines.find(pair.first) == defines.end()) {
src << "#define " << pair.first;
if (!pair.second.empty())
src << " " << pair.second;
src << endl;
}
}
if (!compilationDefines.empty())
src << endl;
if (supportsDoublePrecision)
src << "#pragma OPENCL EXTENSION cl_khr_fp64 : enable\n";
if (useDoublePrecision) {
src << "typedef double real;\n";
src << "typedef double2 real2;\n";
src << "typedef double3 real3;\n";
src << "typedef double4 real4;\n";
}
else {
src << "typedef float real;\n";
src << "typedef float2 real2;\n";
src << "typedef float3 real3;\n";
src << "typedef float4 real4;\n";
}
if (useDoublePrecision || useMixedPrecision) {
src << "typedef double mixed;\n";
src << "typedef double2 mixed2;\n";
src << "typedef double3 mixed3;\n";
src << "typedef double4 mixed4;\n";
}
else {
src << "typedef float mixed;\n";
src << "typedef float2 mixed2;\n";
src << "typedef float3 mixed3;\n";
src << "typedef float4 mixed4;\n";
}
src << OpenCLKernelSources::common << endl;
for (auto& pair : defines) {
src << "#define " << pair.first;
if (!pair.second.empty())
src << " " << pair.second;
src << endl;
}
if (!defines.empty())
src << endl;
src << source << endl;
cl::Program::Sources sources({src.str()});
cl::Program program(context, sources);
try {
program.build(vector<cl::Device>(1, device), options.c_str());
} catch (cl::Error err) {
throw OpenMMException("Error compiling kernel: "+program.getBuildInfo<CL_PROGRAM_BUILD_LOG>(device));
}
return program;
}
cl::CommandQueue& OpenCLContext::getQueue() {
return currentQueue;
}
void OpenCLContext::setQueue(cl::CommandQueue& queue) {
currentQueue = queue;
}
void OpenCLContext::restoreDefaultQueue() {
currentQueue = defaultQueue;
}
OpenCLArray* OpenCLContext::createArray() {
return new OpenCLArray();
}
ComputeEvent OpenCLContext::createEvent() {
return shared_ptr<ComputeEventImpl>(new OpenCLEvent(*this));
}
ComputeProgram OpenCLContext::compileProgram(const std::string source, const std::map<std::string, std::string>& defines) {
cl::Program program = createProgram(source, defines);
return shared_ptr<ComputeProgramImpl>(new OpenCLProgram(*this, program));
}
OpenCLArray& OpenCLContext::unwrap(ArrayInterface& array) const {
OpenCLArray* clarray;
ComputeArray* wrapper = dynamic_cast<ComputeArray*>(&array);
if (wrapper != NULL)
clarray = dynamic_cast<OpenCLArray*>(&wrapper->getArray());
else
clarray = dynamic_cast<OpenCLArray*>(&array);
if (clarray == NULL)
throw OpenMMException("Array argument is not an OpenCLArray");
return *clarray;
}
void OpenCLContext::executeKernel(cl::Kernel& kernel, int workUnits, int blockSize) {
if (blockSize == -1)
blockSize = ThreadBlockSize;
int size = std::min((workUnits+blockSize-1)/blockSize, numThreadBlocks)*blockSize;
try {
#ifdef ENABLE_PROFILING
cl::Event event;
currentQueue.enqueueNDRangeKernel(kernel, cl::NullRange, cl::NDRange(size), cl::NDRange(blockSize), NULL, &event);
profilingEvents.push_back(event);
profilingKernelNames.push_back(kernel.getInfo<CL_KERNEL_FUNCTION_NAME>());
if (profilingEvents.size() >= 500)
printProfilingEvents();
#else
currentQueue.enqueueNDRangeKernel(kernel, cl::NullRange, cl::NDRange(size), cl::NDRange(blockSize));
#endif
}
catch (cl::Error err) {
stringstream str;
str<<"Error invoking kernel "<<kernel.getInfo<CL_KERNEL_FUNCTION_NAME>()<<": "<<err.what()<<" ("<<err.err()<<")";
throw OpenMMException(str.str());
}
}
void OpenCLContext::printProfilingEvents() {
for (int i = 0; i < profilingEvents.size(); i++) {
cl::Event event = profilingEvents[i];
event.wait();
cl_ulong start, end;
event.getProfilingInfo(CL_PROFILING_COMMAND_START, &start);
event.getProfilingInfo(CL_PROFILING_COMMAND_END, &end);
if (profileStartTime == 0)
profileStartTime = start;
else
printf(",\n");
printf("{ \"pid\":1, \"tid\":1, \"ts\":%.6g, \"dur\":%g, \"ph\":\"X\", \"name\":\"%s\" }",
0.001*(start-profileStartTime), 0.001*(end-start), profilingKernelNames[i].c_str());
}
profilingEvents.clear();
profilingKernelNames.clear();
}
int OpenCLContext::computeThreadBlockSize(double memory) const {
int maxShared = device.getInfo<CL_DEVICE_LOCAL_MEM_SIZE>();
// On some implementations, more local memory gets used than we calculate by
// adding up the sizes of the fields. To be safe, include a factor of 0.5.
int max = (int) (0.5*maxShared/memory);
if (max < 64)
return 32;
int threads = 64;
while (threads+64 < max)
threads += 64;
return threads;
}
void OpenCLContext::clearBuffer(ArrayInterface& array) {
clearBuffer(unwrap(array).getDeviceBuffer(), array.getSize()*array.getElementSize());
}
void OpenCLContext::clearBuffer(cl::Memory& memory, int size) {
int words = size/4;
clearBufferKernel.setArg<cl::Memory>(0, memory);
clearBufferKernel.setArg<cl_int>(1, words);
executeKernel(clearBufferKernel, words, 128);
}
void OpenCLContext::addAutoclearBuffer(ArrayInterface& array) {
addAutoclearBuffer(unwrap(array).getDeviceBuffer(), array.getSize()*array.getElementSize());
}
void OpenCLContext::addAutoclearBuffer(cl::Memory& memory, int size) {
autoclearBuffers.push_back(&memory);
autoclearBufferSizes.push_back(size/4);
}
void OpenCLContext::clearAutoclearBuffers() {
int base = 0;
int total = autoclearBufferSizes.size();
while (total-base >= 6) {
clearSixBuffersKernel.setArg<cl::Memory>(0, *autoclearBuffers[base]);
clearSixBuffersKernel.setArg<cl_int>(1, autoclearBufferSizes[base]);
clearSixBuffersKernel.setArg<cl::Memory>(2, *autoclearBuffers[base+1]);
clearSixBuffersKernel.setArg<cl_int>(3, autoclearBufferSizes[base+1]);
clearSixBuffersKernel.setArg<cl::Memory>(4, *autoclearBuffers[base+2]);
clearSixBuffersKernel.setArg<cl_int>(5, autoclearBufferSizes[base+2]);
clearSixBuffersKernel.setArg<cl::Memory>(6, *autoclearBuffers[base+3]);
clearSixBuffersKernel.setArg<cl_int>(7, autoclearBufferSizes[base+3]);
clearSixBuffersKernel.setArg<cl::Memory>(8, *autoclearBuffers[base+4]);
clearSixBuffersKernel.setArg<cl_int>(9, autoclearBufferSizes[base+4]);
clearSixBuffersKernel.setArg<cl::Memory>(10, *autoclearBuffers[base+5]);
clearSixBuffersKernel.setArg<cl_int>(11, autoclearBufferSizes[base+5]);
executeKernel(clearSixBuffersKernel, max(max(max(max(max(autoclearBufferSizes[base], autoclearBufferSizes[base+1]), autoclearBufferSizes[base+2]), autoclearBufferSizes[base+3]), autoclearBufferSizes[base+4]), autoclearBufferSizes[base+5]), 128);
base += 6;
}
if (total-base == 5) {
clearFiveBuffersKernel.setArg<cl::Memory>(0, *autoclearBuffers[base]);
clearFiveBuffersKernel.setArg<cl_int>(1, autoclearBufferSizes[base]);
clearFiveBuffersKernel.setArg<cl::Memory>(2, *autoclearBuffers[base+1]);
clearFiveBuffersKernel.setArg<cl_int>(3, autoclearBufferSizes[base+1]);
clearFiveBuffersKernel.setArg<cl::Memory>(4, *autoclearBuffers[base+2]);
clearFiveBuffersKernel.setArg<cl_int>(5, autoclearBufferSizes[base+2]);
clearFiveBuffersKernel.setArg<cl::Memory>(6, *autoclearBuffers[base+3]);
clearFiveBuffersKernel.setArg<cl_int>(7, autoclearBufferSizes[base+3]);
clearFiveBuffersKernel.setArg<cl::Memory>(8, *autoclearBuffers[base+4]);
clearFiveBuffersKernel.setArg<cl_int>(9, autoclearBufferSizes[base+4]);
executeKernel(clearFiveBuffersKernel, max(max(max(max(autoclearBufferSizes[base], autoclearBufferSizes[base+1]), autoclearBufferSizes[base+2]), autoclearBufferSizes[base+3]), autoclearBufferSizes[base+4]), 128);
}
else if (total-base == 4) {
clearFourBuffersKernel.setArg<cl::Memory>(0, *autoclearBuffers[base]);
clearFourBuffersKernel.setArg<cl_int>(1, autoclearBufferSizes[base]);
clearFourBuffersKernel.setArg<cl::Memory>(2, *autoclearBuffers[base+1]);
clearFourBuffersKernel.setArg<cl_int>(3, autoclearBufferSizes[base+1]);
clearFourBuffersKernel.setArg<cl::Memory>(4, *autoclearBuffers[base+2]);
clearFourBuffersKernel.setArg<cl_int>(5, autoclearBufferSizes[base+2]);
clearFourBuffersKernel.setArg<cl::Memory>(6, *autoclearBuffers[base+3]);
clearFourBuffersKernel.setArg<cl_int>(7, autoclearBufferSizes[base+3]);
executeKernel(clearFourBuffersKernel, max(max(max(autoclearBufferSizes[base], autoclearBufferSizes[base+1]), autoclearBufferSizes[base+2]), autoclearBufferSizes[base+3]), 128);
}
else if (total-base == 3) {
clearThreeBuffersKernel.setArg<cl::Memory>(0, *autoclearBuffers[base]);
clearThreeBuffersKernel.setArg<cl_int>(1, autoclearBufferSizes[base]);
clearThreeBuffersKernel.setArg<cl::Memory>(2, *autoclearBuffers[base+1]);
clearThreeBuffersKernel.setArg<cl_int>(3, autoclearBufferSizes[base+1]);
clearThreeBuffersKernel.setArg<cl::Memory>(4, *autoclearBuffers[base+2]);
clearThreeBuffersKernel.setArg<cl_int>(5, autoclearBufferSizes[base+2]);
executeKernel(clearThreeBuffersKernel, max(max(autoclearBufferSizes[base], autoclearBufferSizes[base+1]), autoclearBufferSizes[base+2]), 128);
}
else if (total-base == 2) {
clearTwoBuffersKernel.setArg<cl::Memory>(0, *autoclearBuffers[base]);
clearTwoBuffersKernel.setArg<cl_int>(1, autoclearBufferSizes[base]);
clearTwoBuffersKernel.setArg<cl::Memory>(2, *autoclearBuffers[base+1]);
clearTwoBuffersKernel.setArg<cl_int>(3, autoclearBufferSizes[base+1]);
executeKernel(clearTwoBuffersKernel, max(autoclearBufferSizes[base], autoclearBufferSizes[base+1]), 128);
}
else if (total-base == 1) {
clearBuffer(*autoclearBuffers[base], autoclearBufferSizes[base]*4);
}
}
void OpenCLContext::reduceForces() {
executeKernel(reduceForcesKernel, paddedNumAtoms, 128);
}
void OpenCLContext::reduceBuffer(OpenCLArray& array, OpenCLArray& longBuffer, int numBuffers) {
int bufferSize = array.getSize()/numBuffers;
reduceReal4Kernel.setArg<cl::Buffer>(0, array.getDeviceBuffer());
reduceReal4Kernel.setArg<cl::Buffer>(1, longBuffer.getDeviceBuffer());
reduceReal4Kernel.setArg<cl_int>(2, bufferSize);
reduceReal4Kernel.setArg<cl_int>(3, numBuffers);
executeKernel(reduceReal4Kernel, bufferSize, 128);
}
double OpenCLContext::reduceEnergy() {
int workGroupSize = device.getInfo<CL_DEVICE_MAX_WORK_GROUP_SIZE>();
if (workGroupSize > 512)
workGroupSize = 512;
reduceEnergyKernel.setArg<cl::Buffer>(0, energyBuffer.getDeviceBuffer());
reduceEnergyKernel.setArg<cl::Buffer>(1, energySum.getDeviceBuffer());
reduceEnergyKernel.setArg<cl_int>(2, energyBuffer.getSize());
reduceEnergyKernel.setArg<cl_int>(3, workGroupSize);
reduceEnergyKernel.setArg(4, workGroupSize*energyBuffer.getElementSize(), NULL);
executeKernel(reduceEnergyKernel, workGroupSize*energySum.getSize(), workGroupSize);
energySum.download(pinnedMemory);
double result = 0;
if (getUseDoublePrecision() || getUseMixedPrecision()) {
for (int i = 0; i < energySum.getSize(); i++)
result += ((double*) pinnedMemory)[i];
}
else {
for (int i = 0; i < energySum.getSize(); i++)
result += ((float*) pinnedMemory)[i];
}
return result;
}
void OpenCLContext::setCharges(const vector<double>& charges) {
if (!chargeBuffer.isInitialized())
chargeBuffer.initialize(*this, numAtoms, useDoublePrecision ? sizeof(double) : sizeof(float), "chargeBuffer");
vector<double> c(numAtoms);
for (int i = 0; i < numAtoms; i++)
c[i] = charges[i];
chargeBuffer.upload(c, true);
setChargesKernel.setArg<cl::Buffer>(0, chargeBuffer.getDeviceBuffer());
setChargesKernel.setArg<cl::Buffer>(1, posq.getDeviceBuffer());
setChargesKernel.setArg<cl::Buffer>(2, atomIndexDevice.getDeviceBuffer());
setChargesKernel.setArg<cl_int>(3, numAtoms);
executeKernel(setChargesKernel, numAtoms);
}
bool OpenCLContext::requestPosqCharges() {
bool allow = !hasAssignedPosqCharges;
hasAssignedPosqCharges = true;
return allow;
}
void OpenCLContext::addEnergyParameterDerivative(const string& param) {
// See if this parameter has already been registered.
for (int i = 0; i < energyParamDerivNames.size(); i++)
if (param == energyParamDerivNames[i])
return;
energyParamDerivNames.push_back(param);
}
void OpenCLContext::flushQueue() {
getQueue().flush();
}