Task 38596163
| Name | TYK2_A12_A05_r0_4-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND7337_1 |
| Workunit | 31552199 |
| Created | 24 Mar 2026, 11:08:13 UTC |
| Sent | 24 Mar 2026, 11:08:17 UTC |
| Report deadline | 29 Mar 2026, 11:08:17 UTC |
| Received | 24 Mar 2026, 11:28:26 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 639495 |
| Run time | 9 min 2 sec |
| CPU time | 24 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,519.77 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 617.64 MB |
| Peak swap size | 9.79 GB |
| Peak disk usage | 3.69 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
12:26:38 (12372): wrapper (7.9.26016): starting
12:26:38 (12372): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A05_0.pdb
QB_A12_A05_0.xml
QB_A12_A05.inpcrd
QB_A12_A05_input.yaml
QB_A12_A05.pdb
QB_A12_A05.prmtop
QB_A12_A05_sys.xml
run.bat
run.sh
12:26:39 (12372): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:26:39 (12372): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: The script pyaml.exe is installed in 'X:\BOINC_Data\02_9002\slots\0\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'X:\BOINC_Data\02_9002\slots\0\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Traceback (most recent call last):
File "<frozen runpy>", line 198, in _run_module_as_main
File "<frozen runpy>", line 88, in _run_code
File "X:\BOINC_Data\02_9002\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\openmm\openmm.py", line 5022, in getState
state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Particle coordinate is NaN. For more information, see https://github.com/openmm/openmm/wiki/Frequently-Asked-Questions#nan
12:27:14 (12372): C:/Windows/system32/cmd.exe exited; CPU time 24.859375
12:27:14 (12372): app exit status: 0x16
12:27:14 (12372): called boinc_finish(195)
0 bytes in 0 Free Blocks.
646 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 608213 bytes.
Dumping objects ->
{3835647} normal block at 0x000001AA44E4A1E0, 48 bytes long.
Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835636} normal block at 0x000001AA44E49ED0, 48 bytes long.
Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835625} normal block at 0x000001AA43174B10, 48 bytes long.
Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54
{3835614} normal block at 0x000001AA43175210, 48 bytes long.
Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835603} normal block at 0x000001AA431751A0, 48 bytes long.
Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F
{3835572} normal block at 0x000001AA44E35080, 64 bytes long.
Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835561} normal block at 0x000001AA44E499E0, 195 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {3835558} normal block at 0x000001AA4316D0B0, 8 bytes long.
Data: < ´Dª > 00 00 B4 44 AA 01 00 00
{3834731} normal block at 0x000001AA44E481E0, 195 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833953} normal block at 0x000001AA4316CF70, 8 bytes long.
Data: < ëÔDª > 10 EB D4 44 AA 01 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001AA43161730, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001AA4315EFE0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x000001AA431760D0, 16 bytes long.
Data: < j Cª > 08 6A 17 43 AA 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001AA43176080, 16 bytes long.
Data: <ài Cª > E0 69 17 43 AA 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001AA43171490, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x000001AA43175860, 16 bytes long.
Data: <¸i Cª > B8 69 17 43 AA 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001AA43175A90, 16 bytes long.
Data: < i Cª > 90 69 17 43 AA 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001AA43175F90, 16 bytes long.
Data: <hi Cª > 68 69 17 43 AA 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001AA43176030, 16 bytes long.
Data: <@i Cª > 40 69 17 43 AA 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001AA43174C60, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x000001AA43176260, 16 bytes long.
Data: <è Cª > E8 0D 16 43 AA 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001AA43171550, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x000001AA43176440, 16 bytes long.
Data: <À Cª > C0 0D 16 43 AA 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001AA43175E00, 16 bytes long.
Data: < Cª > 98 0D 16 43 AA 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001AA43175A40, 16 bytes long.
Data: <p Cª > 70 0D 16 43 AA 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001AA43175D60, 16 bytes long.
Data: <H Cª > 48 0D 16 43 AA 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001AA43175C70, 16 bytes long.
Data: < Cª > 20 0D 16 43 AA 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001AA43175FE0, 16 bytes long.
Data: <ø Cª > F8 0C 16 43 AA 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001AA43171310, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x000001AA43175720, 16 bytes long.
Data: <Ð Cª > D0 0C 16 43 AA 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001AA43160CD0, 320 bytes long.
Data: < W Cª Cª > 20 57 17 43 AA 01 00 00 10 13 17 43 AA 01 00 00
{272} normal block at 0x000001AA43176530, 16 bytes long.
Data: < i Cª > 20 69 17 43 AA 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001AA43176210, 16 bytes long.
Data: <øh Cª > F8 68 17 43 AA 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001AA43171430, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x000001AA43176670, 16 bytes long.
Data: <Ðh Cª > D0 68 17 43 AA 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001AA43171850, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x000001AA43175B30, 16 bytes long.
Data: < h Cª > 18 68 17 43 AA 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001AA43175F40, 16 bytes long.
Data: <ðg Cª > F0 67 17 43 AA 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001AA431761C0, 16 bytes long.
Data: <Èg Cª > C8 67 17 43 AA 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001AA43175EF0, 16 bytes long.
Data: < g Cª > A0 67 17 43 AA 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001AA43175EA0, 16 bytes long.
Data: <xg Cª > 78 67 17 43 AA 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001AA431765D0, 16 bytes long.
Data: <Pg Cª > 50 67 17 43 AA 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001AA43175BD0, 16 bytes long.
Data: < N Cª > 20 4E 17 43 AA 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001AA43174E20, 40 bytes long.
Data: <Ð[ Cª PãDª > D0 5B 17 43 AA 01 00 00 80 50 E3 44 AA 01 00 00
{258} normal block at 0x000001AA43176170, 16 bytes long.
Data: <0g Cª > 30 67 17 43 AA 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001AA43176490, 16 bytes long.
Data: < g Cª > 08 67 17 43 AA 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001AA431719D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x000001AA43175C20, 16 bytes long.
Data: <àf Cª > E0 66 17 43 AA 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001AA431766E0, 992 bytes long.
Data: < \ Cª Ð Cª > 20 5C 17 43 AA 01 00 00 D0 19 17 43 AA 01 00 00
{90} normal block at 0x000001AA43171A30, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x000001AA4316DB00, 16 bytes long.
Data: <ðÔ Cª > F0 D4 15 43 AA 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000001AA4315D4F0, 40 bytes long.
Data: < Û Cª 0 Cª > 00 DB 16 43 AA 01 00 00 30 1A 17 43 AA 01 00 00
{67} normal block at 0x000001AA4316D970, 16 bytes long.
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{66} normal block at 0x000001AA4316DC90, 16 bytes long.
Data: <@é Ýö > 40 E9 8D DD F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001AA4316DD80, 16 bytes long.
Data: <øWŠÝö > F8 57 8A DD F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001AA4316D6A0, 16 bytes long.
Data: <ØWŠÝö > D8 57 8A DD F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001AA4316DE20, 16 bytes long.
Data: <P ŠÝö > 50 04 8A DD F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001AA4316D790, 16 bytes long.
Data: <0 ŠÝö > 30 04 8A DD F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001AA4316DC40, 16 bytes long.
Data: <à ŠÝö > E0 02 8A DD F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001AA4316D650, 16 bytes long.
Data: < ŠÝö > 10 04 8A DD F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001AA4316D380, 16 bytes long.
Data: <p ŠÝö > 70 04 8A DD F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001AA4316D6F0, 16 bytes long.
Data: < À Ýö > 18 C0 88 DD F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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