/home/eoseret/qaas/qaas_runs/178-547-6790/intel/miniqmc/build/miniqmc/src/Utilities/NewTimer.h: 242 - 249
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242:   ScopeGuard(TIMER& t) : timer(t) { timer.start(); }
[...]
249:   ~ScopeGuard() { timer.stop(); }
/usr/lib/gcc/aarch64-amazon-linux/14/../../../../include/c++/14/bits/alloc_traits.h: 335 - 335
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335:       { return __a.allocate(__n); }
/usr/lib/gcc/aarch64-amazon-linux/14/../../../../include/c++/14/bits/new_allocator.h: 134 - 172
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134: 	if (__builtin_expect(__n > this->_M_max_size(), false))
135: 	  {
136: 	    // _GLIBCXX_RESOLVE_LIB_DEFECTS
137: 	    // 3190. allocator::allocate sometimes returns too little storage
138: 	    if (__n > (std::size_t(-1) / sizeof(_Tp)))
139: 	      std::__throw_bad_array_new_length();
[...]
151: 	return static_cast<_Tp*>(_GLIBCXX_OPERATOR_NEW(__n * sizeof(_Tp)));
[...]
172: 	_GLIBCXX_OPERATOR_DELETE(_GLIBCXX_SIZED_DEALLOC(__p, __n));
/home/eoseret/qaas/qaas_runs/178-547-6790/intel/miniqmc/build/miniqmc/src/Platforms/CPU/SIMD/Mallocator.hpp: 76 - 78
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76:     if (n == 0)
77:       throw std::runtime_error("Mallocator::deallocate does not accept size 0 allocations.");
78:     free(p);
/usr/lib/gcc/aarch64-amazon-linux/14/../../../../include/c++/14/bits/random.h: 2011 - 2011
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2011: 	  return (__aurng() * (__p.b() - __p.a())) + __p.a();
/usr/lib/gcc/aarch64-amazon-linux/14/../../../../include/c++/14/bits/stl_construct.h: 119 - 119
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119:       ::new((void*)__p) _Tp(std::forward<_Args>(__args)...);
/home/eoseret/qaas/qaas_runs/178-547-6790/intel/miniqmc/build/miniqmc/src/Numerics/OhmmsPETE/TinyVector.h: 62 - 62
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62:       X[d] = T(0);
/home/eoseret/qaas/qaas_runs/178-547-6790/intel/miniqmc/build/miniqmc/src/Particle/ParticleAttrib.h: 34 - 34
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34:   explicit inline ParticleAttrib(size_t n = 0) : __my_base(n), InUnit(0) {}
/usr/lib/gcc/aarch64-amazon-linux/14/../../../../include/c++/14/bits/refwrap.h: 351 - 351
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351:       { return *_M_data; }
/usr/lib/gcc/aarch64-amazon-linux/14/../../../../include/c++/14/bits/stl_vector.h: 99 - 1131
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99: 	: _M_start(), _M_finish(), _M_end_of_storage()
[...]
368: 	_M_deallocate(_M_impl._M_start,
369: 		      _M_impl._M_end_of_storage - _M_impl._M_start);
[...]
380: 	return __n != 0 ? _Tr::allocate(_M_impl, __n) : pointer();
[...]
388: 	if (__p)
[...]
398: 	this->_M_impl._M_start = this->_M_allocate(__n);
399: 	this->_M_impl._M_finish = this->_M_impl._M_start;
400: 	this->_M_impl._M_end_of_storage = this->_M_impl._M_start + __n;
[...]
1131: 	return *(this->_M_impl._M_start + __n);
/home/eoseret/qaas/qaas_runs/178-547-6790/intel/miniqmc/build/miniqmc/src/Drivers/miniqmc.cpp: 411 - 475
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411: #pragma omp parallel for reduction(+ : my_accepted)
412:     for (int iw = 0; iw < nmovers; iw++)
413:     {
414:       auto& els          = *mover_list[iw]->els_ptr;
415:       auto& random_th    = mover_list[iw]->rng;
416:       auto& wavefunction = mover_list[iw]->wavefunction;
417:       auto& ecp          = mover_list[iw]->nlpp;
418: 
419:       ParticlePos delta(nels);
420:       ParticlePos rOnSphere(nknots);
421: 
422:       aligned_vector<RealType> ur(nels);
423: 
424:       Timers[Timer_Diffusion].get().start();
425:       for (int l = 0; l < nsubsteps; ++l) // drift-and-diffusion
426:       {
427:         random_th.generate_uniform(ur.data(), nels);
428:         random_th.generate_normal(&delta[0][0], nels3);
429:         for (int iel = 0; iel < nels; ++iel)
430:         {
431:           // Compute gradient at the current position
432:           Timers[Timer_evalGrad].get().start();
433:           PosType grad_now = wavefunction.evalGrad(els, iel);
434:           Timers[Timer_evalGrad].get().stop();
435: 
436:           // Construct trial move
437:           els.makeMove(iel, delta[iel]);
438: 
439:           // Compute gradient at the trial position
440:           Timers[Timer_ratioGrad].get().start();
441:           PosType grad_new;
442:           wavefunction.ratioGrad(els, iel, grad_new);
443:           Timers[Timer_ratioGrad].get().stop();
444: 
445:           // Accept/reject the trial move
446:           if (ur[iel] < accept) // MC
447:           {
448:             // Update position, and update temporary storage
449:             Timers[Timer_Update].get().start();
450:             wavefunction.acceptMove(els, iel);
451:             Timers[Timer_Update].get().stop();
452:             els.acceptMove(iel);
453:             my_accepted++;
454:           }
455:           else
456:           {
457:             els.rejectMove(iel);
458:             wavefunction.restore(iel);
459:           }
460:         } // iel
461:         wavefunction.completeUpdates();
462:       }   // substeps
463: 
464:       els.donePbyP();
465: 
466:       // evaluate Kinetic Energy
467:       wavefunction.evaluateGL(els);
468: 
469:       Timers[Timer_Diffusion].get().stop();
470: 
471:       // Compute NLPP energy using integral over spherical points
472:       {
473:         ecp.randomize(rOnSphere); // pick random sphere
474:         ScopedTimer local(Timers[Timer_ECP]);
475:         ecp.evaluate(els, wavefunction);
/usr/lib/gcc/aarch64-amazon-linux/14/../../../../include/c++/14/bits/random.tcc: 404 - 3374
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404:       for (size_t __k = 0; __k < (__n - __m); ++__k)
405:         {
406: 	  _UIntType __y = ((_M_x[__k] & __upper_mask)
407: 			   | (_M_x[__k + 1] & __lower_mask));
408: 	  _M_x[__k] = (_M_x[__k + __m] ^ (__y >> 1)
409: 		       ^ ((__y & 0x01) ? __a : 0));
410:         }
411: 
412:       for (size_t __k = (__n - __m); __k < (__n - 1); ++__k)
413: 	{
414: 	  _UIntType __y = ((_M_x[__k] & __upper_mask)
415: 			   | (_M_x[__k + 1] & __lower_mask));
416: 	  _M_x[__k] = (_M_x[__k + (__m - __n)] ^ (__y >> 1)
417: 		       ^ ((__y & 0x01) ? __a : 0));
418: 	}
419: 
420:       _UIntType __y = ((_M_x[__n - 1] & __upper_mask)
421: 		       | (_M_x[0] & __lower_mask));
422:       _M_x[__n - 1] = (_M_x[__m - 1] ^ (__y >> 1)
423: 		       ^ ((__y & 0x01) ? __a : 0));
[...]
458:       if (_M_p >= state_size)
459: 	_M_gen_rand();
460: 
461:       // Calculate o(x(i)).
462:       result_type __z = _M_x[_M_p++];
463:       __z ^= (__z >> __u) & __d;
464:       __z ^= (__z << __s) & __b;
465:       __z ^= (__z << __t) & __c;
466:       __z ^= (__z >> __l);
[...]
3365:       for (size_t __k = __m; __k != 0; --__k)
3366: 	{
3367: 	  __sum += _RealType(__urng() - __urng.min()) * __tmp;
3368: 	  __tmp *= __r;
3369: 	}
3370:       __ret = __sum / __tmp;
3371:       if (__builtin_expect(__ret >= _RealType(1), 0))
3372: 	{
3373: #if _GLIBCXX_USE_C99_MATH_FUNCS
3374: 	  __ret = std::nextafter(_RealType(1), _RealType(0));
/home/eoseret/qaas/qaas_runs/178-547-6790/intel/miniqmc/build/miniqmc/src/Utilities/StdRandom.h: 102 - 106
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102:     for (int i = 0; i < n; ++i)
103:       d[i] = uniform(myRNG);
104:   }
105: 
106:   inline void generate_normal(T* restrict d, int n) { BoxMuller2::generate(*this, d, n); }
/usr/lib/gcc/aarch64-amazon-linux/14/../../../../include/c++/14/bits/stl_algobase.h: 939 - 940
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939:       for (; __first != __last; ++__first)
940: 	*__first = __value;
/usr/lib/gcc/aarch64-amazon-linux/14/../../../../include/c++/14/bits/unique_ptr.h: 193 - 193
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193:       pointer    _M_ptr() const noexcept { return std::get<0>(_M_t); }
/home/eoseret/qaas/qaas_runs/178-547-6790/intel/miniqmc/build/miniqmc/src/Numerics/OhmmsPETE/OhmmsVector.h: 47 - 301
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47:   {
48:     if (n)
[...]
144:   virtual ~Vector() { free(); }
[...]
210:     if (nAllocated)
211:     {
212:       mAllocator.deallocate(X, nAllocated);
[...]
289:   T* X = nullptr;
[...]
300:     X          = mAllocator.allocate(n);
301:     nLocal     = n;
