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Matrix_OnDemand_2245_OPTIONS=clang-8_simd=avx2_256_opencl-1.2_cmake-3.14.5_tidy_host=bs_gpu01_label=bs_gpu01_nbnxn_vsite-output.txt

nbnxn_vsites failure output - Szilárd Páll, 02/28/2020 07:57 PM

 
1
Regression
2

    
3
complex.nbnxn_vsite
4
Failing for the past 1 build (Since Failed#2245 )
5
Took 0 ms.
6
add description
7
Error Message
8

    
9
Errors in checkpot.out (9 errors), checkforce.out (949 errors) 
10

    
11
Stacktrace
12

    
13

    
14
checkpot.out:
15
comparing energy file ./reference_s.edr and ener.edr
16

    
17
There are 42 and 44 terms in the energy files
18

    
19
enm[0] (- - Connect Bonds)
20
enm[12] (- - Conserved En.)
21
There are 9 terms to compare in the energy files
22

    
23
LJ (SR)          step   0:       1944.39,  step   0:      1940.26
24
Proper Dih.      step  20:       11.4772,  step  20:      11.1022
25
Improper Dih.    step  20:       1.15103,  step  20:      1.72191
26
LJ-14            step  20:       6.32054,  step  20:      6.64682
27
Coulomb-14       step  20:       644.129,  step  20:      644.844
28
LJ (SR)          step  20:        1994.1,  step  20:      1970.53
29
Coulomb (SR)     step  20:      -15303.3,  step  20:     -15206.5
30
Coul. recip.     step  20:       166.442,  step  20:      180.016
31
Potential        step  20:      -12450.8,  step  20:     -12362.9
32

    
33
Files read successfully
34

    
35
--------------------------------
36
checkforce.out:
37

    
38
x[   32] ( 4.72991e-01  1.73596e+00  1.42098e+00) - ( 2.82875e+00  1.73596e+00  1.42098e+00)
39
x[   33] ( 4.76123e-01  1.64041e+00  1.41624e+00) - ( 2.83188e+00  1.64041e+00  1.41624e+00)
40
x[   34] ( 4.24018e-01  1.76226e+00  1.34306e+00) - ( 2.77978e+00  1.76226e+00  1.34306e+00)
41
x[   47] ( 4.79992e-01  1.20900e+00  1.53001e+00) - ( 2.83575e+00  1.20900e+00  1.53001e+00)
42
x[   48] ( 4.95001e-01  1.15890e+00  1.44984e+00) - ( 2.85076e+00  1.15890e+00  1.44984e+00)
43
x[   49] ( 5.67119e-01  1.22003e+00  1.56808e+00) - ( 2.92288e+00  1.22003e+00  1.56808e+00)
44
x[   53] ( 1.16013e-01  1.22703e+00  1.20200e+00) - ( 2.47177e+00  1.22703e+00  1.20200e+00)
45
x[   54] ( 1.51809e-01  1.31354e+00  1.22190e+00) - ( 2.50757e+00  1.31354e+00  1.22190e+00)
46
x[   55] ( 1.34979e-01  1.21400e+00  1.10909e+00) - ( 2.49074e+00  1.21400e+00  1.10909e+00)
47
x[   59] ( 2.63999e-01  1.81198e+00  1.60100e+00) - ( 2.61976e+00  1.81198e+00  1.60100e+00)
48
x[   60] ( 3.33039e-01  1.77992e+00  1.54297e+00) - ( 2.68880e+00  1.77992e+00  1.54297e+00)
49
x[   61] ( 2.69976e-01  1.90733e+00  1.59502e+00) - ( 2.62574e+00  1.90733e+00  1.59502e+00)
50
x[   65] ( 4.76011e-01  8.54942e-01  9.99976e-01) - ( 2.83177e+00  8.54942e-01  9.99976e-01)
51
x[   66] ( 5.70814e-01  8.43122e-01  9.94052e-01) - ( 2.92657e+00  8.43122e-01  9.94052e-01)
52
x[   67] ( 4.65006e-01  9.42803e-01  1.03633e+00) - ( 2.82077e+00  9.42803e-01  1.03633e+00)
53
x[   94] ( 4.85342e-02  1.91768e-01  7.30687e-01) - ( 2.40429e+00  1.91768e-01  7.30687e-01)
54
x[   98] ( 1.40038e-02  1.41697e+00  3.55003e-01) - ( 2.36976e+00  1.41697e+00  3.55003e-01)
55
x[   99] ( 7.38521e-02  1.46020e+00  2.94079e-01) - ( 2.42961e+00  1.46020e+00  2.94079e-01)
56
x[  101] ( 4.54973e-01  1.46302e+00  1.38598e+00) - ( 2.81073e+00  1.46302e+00  1.38598e+00)
57
x[  102] ( 4.39248e-01  1.39285e+00  1.44915e+00) - ( 2.79501e+00  1.39285e+00  1.44915e+00)
58
x[  103] ( 5.50175e-01  1.47281e+00  1.38419e+00) - ( 2.90593e+00  1.47281e+00  1.38419e+00)
59
x[  104] ( 4.53970e-01  2.69786e-02  1.43401e+00) - ( 2.80973e+00  2.69786e-02  1.43401e+00)
60
x[  105] ( 5.15882e-01  7.09076e-02  1.37570e+00) - ( 2.87164e+00  7.09076e-02  1.37570e+00)
61
x[  106] ( 3.93588e-01  2.33743e+00  1.37516e+00) - ( 2.74935e+00  2.33743e+00  1.37516e+00)
62
x[  107] ( 3.55989e-01  8.54984e-01  1.43601e+00) - ( 2.71175e+00  8.54984e-01  1.43601e+00)
63
x[  108] ( 3.72916e-01  9.49058e-01  1.44110e+00) - ( 2.72868e+00  9.49058e-01  1.44110e+00)
64
x[  109] ( 2.88261e-01  8.39192e-01  1.50178e+00) - ( 2.64402e+00  8.39192e-01  1.50178e+00)
65
x[  119] ( 1.07299e+00  8.91045e-01  1.59300e+00) - ( 3.42875e+00  8.91045e-01  1.59300e+00)
66
x[  121] ( 1.00706e+00  9.58568e-01  1.57703e+00) - ( 3.36282e+00  9.58568e-01  1.57703e+00)
67
x[  131] ( 2.26991e-01  1.47699e+00  1.24499e+00) - ( 2.58275e+00  1.47699e+00  1.24499e+00)
68
x[  132] ( 1.94942e-01  1.56515e+00  1.26403e+00) - ( 2.55070e+00  1.56515e+00  1.26403e+00)
69
x[  133] ( 3.15208e-01  1.47499e+00  1.28209e+00) - ( 2.67097e+00  1.47499e+00  1.28209e+00)
70
x[  142] ( 8.33490e-02  2.19510e+00  5.83964e-01) - ( 2.43911e+00  2.19510e+00  5.83964e-01)
71
x[  149] ( 3.10934e-01  1.41997e+00  5.41001e-01) - ( 2.66669e+00  1.41997e+00  5.41001e-01)
72
x[  151] ( 3.85737e-01  1.47330e+00  5.67889e-01) - ( 2.74150e+00  1.47330e+00  5.67889e-01)
73
x[  188] ( 1.50024e-01  2.74019e-01  2.15992e-01) - ( 2.50578e+00  2.74019e-01  2.15992e-01)
74
x[  189] ( 1.46998e-01  2.91990e-01  3.09961e-01) - ( 2.50276e+00  2.91990e-01  3.09961e-01)
75
x[  194] ( 1.31984e-01  3.90035e-01  4.99011e-01) - ( 2.48774e+00  3.90035e-01  4.99011e-01)
76
x[  195] ( 1.18196e-01  4.84665e-01  4.94842e-01) - ( 2.47396e+00  4.84665e-01  4.94842e-01)
77
x[  196] ( 7.60594e-02  3.60782e-01  5.70977e-01) - ( 2.43182e+00  3.60782e-01  5.70977e-01)
78
x[  206] ( 9.27977e-01  1.58903e+00  1.42691e+00) - ( 3.28374e+00  1.58903e+00  1.42691e+00)
79
x[  207] ( 9.49130e-01  1.66475e+00  1.48151e+00) - ( 3.30489e+00  1.66475e+00  1.48151e+00)
80
x[  208] ( 9.39242e-01  1.51372e+00  1.48491e+00) - ( 3.29500e+00  1.51372e+00  1.48491e+00)
81
x[  245] ( 2.54036e-01  1.50017e-02  1.21596e+00) - ( 2.60980e+00  1.50017e-02  1.21596e+00)
82
x[  246] ( 1.75891e-01  7.01375e-02  1.21992e+00) - ( 2.53165e+00  7.01376e-02  1.21992e+00)
83
x[  247] ( 2.97541e-01  4.08357e-02  1.13471e+00) - ( 2.65330e+00  4.08357e-02  1.13471e+00)
84
x[  260] ( 3.94964e-01  4.52045e-01  7.67980e-01) - ( 2.75072e+00  4.52045e-01  7.67980e-01)
85
x[  261] ( 4.39134e-01  4.51839e-01  6.83061e-01) - ( 2.79489e+00  4.51839e-01  6.83061e-01)
86
x[  262] ( 3.28442e-01  5.20439e-01  7.60263e-01) - ( 2.68420e+00  5.20439e-01  7.60263e-01)
87
x[  274] ( 1.90961e-02  3.01540e-02  1.62400e+00) - ( 2.37486e+00  3.01540e-02  1.62400e+00)
88
x[  278] ( 8.68970e-01  1.96302e+00  1.35405e+00) - ( 3.22473e+00  1.96302e+00  1.35405e+00)
89
x[  279] ( 8.07315e-01  1.91201e+00  1.40658e+00) - ( 3.16308e+00  1.91201e+00  1.40658e+00)
90
x[  280] ( 8.74156e-01  2.04761e+00  1.39855e+00) - ( 3.22992e+00  2.04761e+00  1.39855e+00)
91
x[  281] ( 9.80045e-02  1.49800e+00  6.90009e-01) - ( 2.45376e+00  1.49800e+00  6.90009e-01)
92
x[  282] ( 1.65008e-01  1.47699e+00  6.24958e-01) - ( 2.52077e+00  1.47699e+00  6.24958e-01)
93
x[  283] ( 1.43919e-01  1.49401e+00  7.73903e-01) - ( 2.49968e+00  1.49401e+00  7.73903e-01)
94
x[  287] ( 2.64977e-01  2.07405e+00  1.60699e+00) - ( 2.62074e+00  2.07405e+00  1.60699e+00)
95
x[  288] ( 2.67236e-01  2.12661e+00  1.52703e+00) - ( 2.62300e+00  2.12661e+00  1.52703e+00)
96
x[  290] ( 6.79883e-02  1.65796e+00  1.94002e-01) - ( 2.42375e+00  1.65796e+00  1.94002e-01)
97
x[  291] ( 1.53230e-01  1.66912e+00  2.36094e-01) - ( 2.50899e+00  1.66912e+00  2.36094e-01)
98
x[  292] ( 4.49556e-02  1.74550e+00  1.62868e-01) - ( 2.40072e+00  1.74550e+00  1.62868e-01)
99
x[  308] ( 2.70071e-01  1.09917e-02  1.62902e+00) - ( 2.62583e+00  1.09917e-02  1.62902e+00)
100
x[  310] ( 3.52430e-01  2.30894e-02  1.58177e+00) - ( 2.70819e+00  2.30895e-02  1.58177e+00)
101
x[  320] ( 9.69037e-01  5.30058e-01  1.38610e+00) - ( 3.32480e+00  5.30058e-01  1.38610e+00)
102
x[  321] ( 9.19704e-01  5.05584e-01  1.46439e+00) - ( 3.27546e+00  5.05584e-01  1.46439e+00)
103
x[  326] ( 3.22008e-01  1.87962e-01  7.52984e-01) - ( 2.67777e+00  1.87962e-01  7.52984e-01)
104
x[  327] ( 3.32029e-01  2.81598e-01  7.70137e-01) - ( 2.68779e+00  2.81598e-01  7.70137e-01)
105
x[  328] ( 3.92847e-01  1.66998e-01  6.92119e-01) - ( 2.74861e+00  1.66998e-01  6.92119e-01)
106
x[  332] ( 1.85990e-01  1.46299e+00  9.48969e-01) - ( 2.54175e+00  1.46299e+00  9.48969e-01)
107
x[  333] ( 1.23116e-01  1.39313e+00  9.67089e-01) - ( 2.47888e+00  1.39313e+00  9.67089e-01)
108
x[  334] ( 2.14044e-01  1.49304e+00  1.03541e+00) - ( 2.56980e+00  1.49304e+00  1.03541e+00)
109
x[  338] ( 7.01829e-03  1.90199e+00  1.27299e+00) - ( 2.36278e+00  1.90199e+00  1.27299e+00)
110
x[  340] ( 1.40011e-02  1.89200e+00  1.17805e+00) - ( 2.36976e+00  1.89200e+00  1.17805e+00)
111
x[  353] ( 9.17010e-01  2.20398e+00  1.46597e+00) - ( 3.27277e+00  2.20398e+00  1.46597e+00)
112
x[  354] ( 8.97884e-01  2.22923e+00  1.55630e+00) - ( 3.25364e+00  2.22923e+00  1.55630e+00)
113
x[  355] ( 8.93962e-01  2.28107e+00  1.41412e+00) - ( 3.24972e+00  2.28107e+00  1.41412e+00)
114
x[  356] ( 4.59031e-01  1.61096e+00  1.09802e+00) - ( 2.81479e+00  1.61096e+00  1.09802e+00)
115
x[  357] ( 3.84861e-01  1.66499e+00  1.12526e+00) - ( 2.74062e+00  1.66499e+00  1.12526e+00)
116
x[  358] ( 4.76653e-01  1.55464e+00  1.17339e+00) - ( 2.83241e+00  1.55464e+00  1.17339e+00)
117
x[  359] ( 9.12975e-01  1.41694e+00  1.65695e+00) - ( 3.26873e+00  1.41694e+00  1.65695e+00)
118
x[  362] ( 3.83002e-01  2.05499e+00  8.70961e-01) - ( 2.73876e+00  2.05499e+00  8.70961e-01)
119
x[  363] ( 3.74014e-01  1.96222e+00  8.49164e-01) - ( 2.72977e+00  1.96222e+00  8.49165e-01)
120
x[  364] ( 3.76959e-01  2.05790e+00  9.66446e-01) - ( 2.73272e+00  2.05790e+00  9.66446e-01)
121
x[  383] ( 1.08038e-01  1.76403e+00  7.54031e-01) - ( 2.46380e+00  1.76403e+00  7.54031e-01)
122
x[  384] ( 2.77310e-02  1.80780e+00  7.25794e-01) - ( 2.38349e+00  1.80780e+00  7.25794e-01)
123
x[  385] ( 9.96604e-02  1.67469e+00  7.20720e-01) - ( 2.45542e+00  1.67469e+00  7.20720e-01)
124
x[  389] ( 1.40993e-01  1.89200e+00  1.01498e+00) - ( 2.49675e+00  1.89200e+00  1.01498e+00)
125
x[  390] ( 1.10070e-01  1.86992e+00  9.27131e-01) - ( 2.46583e+00  1.86992e+00  9.27131e-01)
126
x[  391] ( 1.25038e-01  1.98603e+00  1.02311e+00) - ( 2.48080e+00  1.98603e+00  1.02311e+00)
127
x[  413] ( 1.88037e-01  1.18503e+00  6.62938e-01) - ( 2.54380e+00  1.18503e+00  6.62938e-01)
128
x[  414] ( 1.94775e-01  1.10062e+00  6.18294e-01) - ( 2.55053e+00  1.10062e+00  6.18294e-01)
129
x[  415] ( 2.30636e-01  1.24698e+00  6.03696e-01) - ( 2.58640e+00  1.24698e+00  6.03696e-01)
130
x[  416] ( 6.91014e-01  1.56203e+00  1.25399e+00) - ( 3.04677e+00  1.56203e+00  1.25399e+00)
131
x[  417] ( 7.66848e-01  1.59380e+00  1.30300e+00) - ( 3.12261e+00  1.59380e+00  1.30300e+00)
132
x[  418] ( 6.74928e-01  1.62966e+00  1.18818e+00) - ( 3.03069e+00  1.62966e+00  1.18818e+00)
133
x[  421] ( 5.03126e-01  1.56305e+00  7.23669e-01) - ( 2.85889e+00  1.56305e+00  7.23669e-01)
134
x[  425] ( 6.97997e-01  1.79100e+00  1.59400e+00) - ( 3.05376e+00  1.79100e+00  1.59400e+00)
135
x[  426] ( 6.30018e-01  1.80897e+00  1.52906e+00) - ( 2.98578e+00  1.80897e+00  1.52906e+00)
136
x[  427] ( 6.53031e-01  1.74207e+00  1.66289e+00) - ( 3.00879e+00  1.74207e+00  1.66289e+00)
137
x[  440] ( 7.06012e-01  1.82798e+00  1.10400e+00) - ( 3.06177e+00  1.82798e+00  1.10400e+00)
138
x[  441] ( 6.45738e-01  1.90228e+00  1.10097e+00) - ( 3.00150e+00  1.90228e+00  1.10097e+00)
139
x[  442] ( 7.81071e-01  1.86000e+00  1.15403e+00) - ( 3.13683e+00  1.86000e+00  1.15403e+00)
140
x[  455] ( 8.10003e-02  2.33896e+00  1.55966e-01) - ( 2.43676e+00  2.33896e+00  1.55966e-01)
141
x[  456] ( 9.60770e-02  7.74641e-02  1.63021e-01) - ( 2.45184e+00  7.74641e-02  1.63021e-01)
142
x[  476] ( 1.67976e-01  6.04993e-01  7.92983e-01) - ( 2.52374e+00  6.04993e-01  7.92983e-01)
143
x[  477] ( 9.42870e-02  5.83063e-01  7.35963e-01) - ( 2.45005e+00  5.83063e-01  7.35963e-01)
144
x[  478] ( 1.31089e-01  6.04047e-01  8.81305e-01) - ( 2.48685e+00  6.04047e-01  8.81305e-01)
145
x[  479] ( 7.11000e-01  6.88005e-01  1.31400e+00) - ( 3.06676e+00  6.88005e-01  1.31400e+00)
146
x[  480] ( 7.24999e-01  5.96971e-01  1.34006e+00) - ( 3.08076e+00  5.96971e-01  1.34006e+00)
147
x[  481] ( 6.93007e-01  7.33954e-01  1.39602e+00) - ( 3.04877e+00  7.33954e-01  1.39602e+00)
148
x[  482] ( 1.02971e-01  2.50150e-02  8.39009e-01) - ( 2.45873e+00  2.50150e-02  8.39009e-01)
149
x[  483] ( 1.67180e-01  9.51401e-02  8.27964e-01) - ( 2.52294e+00  9.51401e-02  8.27964e-01)
150
x[  484] ( 1.51274e-01  2.30062e+00  8.18893e-01) - ( 2.50703e+00  2.30062e+00  8.18893e-01)
151
x[  507] ( 2.78819e-02  8.89379e-01  1.42867e+00) - ( 2.38364e+00  8.89379e-01  1.42867e+00)
152
x[  509] ( 2.49996e-01  1.75201e+00  1.24699e+00) - ( 2.60576e+00  1.75201e+00  1.24699e+00)
153
x[  510] ( 2.19051e-01  1.79293e+00  1.16618e+00) - ( 2.57481e+00  1.79293e+00  1.16618e+00)
154
x[  511] ( 1.97013e-01  1.79199e+00  1.31596e+00) - ( 2.55277e+00  1.79199e+00  1.31596e+00)
155
x[  515] ( 6.33002e-01  2.25501e+00  9.66038e-01) - ( 2.98876e+00  2.25501e+00  9.66038e-01)
156
x[  533] ( 5.03941e-01  1.46201e+00  8.89003e-01) - ( 2.85970e+00  1.46201e+00  8.89003e-01)
157
x[  534] ( 4.10628e-01  1.45481e+00  8.68925e-01) - ( 2.76639e+00  1.45481e+00  8.68925e-01)
158
x[  535] ( 5.09308e-01  1.53297e+00  9.53021e-01) - ( 2.86507e+00  1.53297e+00  9.53021e-01)
159
x[  548] ( 2.63943e-01  4.04015e-01  1.31897e+00) - ( 2.61970e+00  4.04015e-01  1.31897e+00)
160
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