Task 38596104
| Name | TYK2_A11_A16_r0_3-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND9736_0 |
| Workunit | 31552193 |
| Created | 24 Mar 2026, 11:03:18 UTC |
| Sent | 24 Mar 2026, 11:03:22 UTC |
| Report deadline | 29 Mar 2026, 11:03:22 UTC |
| Received | 24 Mar 2026, 11:07:48 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 637469 |
| Run time | 1 min 11 sec |
| CPU time | 26 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,520.73 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 625.75 MB |
| Peak swap size | 9.95 GB |
| Peak disk usage | 1.52 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>
12:06:37 (5236): wrapper (7.9.26016): starting
12:06:37 (5236): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A16_0.pdb
QB_A11_A16_0.xml
QB_A11_A16.inpcrd
QB_A11_A16_input.yaml
QB_A11_A16.pdb
QB_A11_A16.prmtop
QB_A11_A16_sys.xml
run.bat
run.sh
12:06:38 (5236): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:06:38 (5236): 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\2\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\2\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\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "X:\BOINC_Data\02_9002\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "X:\BOINC_Data\02_9002\slots\2\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\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "X:\BOINC_Data\02_9002\slots\2\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\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "X:\BOINC_Data\02_9002\slots\2\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\2\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
12:07:14 (5236): C:/Windows/system32/cmd.exe exited; CPU time 26.015625
12:07:14 (5236): app exit status: 0x16
12:07:14 (5236): 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: 1019437 bytes.
Dumping objects ->
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Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835670} normal block at 0x0000021BB3DBD5F0, 48 bytes long.
Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835659} normal block at 0x0000021BB2135060, 48 bytes long.
Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54
{3835648} normal block at 0x0000021BB2134FF0, 48 bytes long.
Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835637} normal block at 0x0000021BB21354C0, 48 bytes long.
Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F
{3835606} normal block at 0x0000021BB3E04EA0, 64 bytes long.
Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835595} normal block at 0x0000021BB3E18380, 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) : {3835592} normal block at 0x0000021BB212D490, 8 bytes long.
Data: < ² > 00 00 0A B2 1B 02 00 00
{3834752} normal block at 0x0000021BB3E18C80, 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 0x0000021BB212D6C0, 8 bytes long.
Data: < Næ³ > 00 4E E6 B3 1B 02 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000021BB2121360, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000021BB2121C60, 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 0x0000021BB2136380, 16 bytes long.
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{291} normal block at 0x0000021BB2135F70, 16 bytes long.
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{290} normal block at 0x0000021BB212FD40, 32 bytes long.
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{289} normal block at 0x0000021BB2135ED0, 16 bytes long.
Data: <hl ² > 68 6C 13 B2 1B 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000021BB21362E0, 16 bytes long.
Data: <@l ² > 40 6C 13 B2 1B 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000021BB2136830, 16 bytes long.
Data: < l ² > 18 6C 13 B2 1B 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000021BB2136330, 16 bytes long.
Data: <ðk ² > F0 6B 13 B2 1B 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000021BB21351B0, 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 0x0000021BB21366A0, 16 bytes long.
Data: < ô ² > 88 F4 11 B2 1B 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000021BB212F6E0, 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 0x0000021BB2135CA0, 16 bytes long.
Data: <`ô ² > 60 F4 11 B2 1B 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000021BB2135DE0, 16 bytes long.
Data: <8ô ² > 38 F4 11 B2 1B 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000021BB2136600, 16 bytes long.
Data: < ô ² > 10 F4 11 B2 1B 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000021BB2136100, 16 bytes long.
Data: <èó ² > E8 F3 11 B2 1B 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000021BB21361F0, 16 bytes long.
Data: <Àó ² > C0 F3 11 B2 1B 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000021BB2136010, 16 bytes long.
Data: < ó ² > 98 F3 11 B2 1B 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000021BB212FC80, 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 0x0000021BB2136150, 16 bytes long.
Data: <pó ² > 70 F3 11 B2 1B 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000021BB211F370, 320 bytes long.
Data: <Pa ² ü ² > 50 61 13 B2 1B 02 00 00 80 FC 12 B2 1B 02 00 00
{272} normal block at 0x0000021BB21359D0, 16 bytes long.
Data: <Ðk ² > D0 6B 13 B2 1B 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000021BB2135C50, 16 bytes long.
Data: <¨k ² > A8 6B 13 B2 1B 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000021BB212FF80, 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 0x0000021BB2136290, 16 bytes long.
Data: < k ² > 80 6B 13 B2 1B 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000021BB2130520, 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 0x0000021BB21367E0, 16 bytes long.
Data: <Èj ² > C8 6A 13 B2 1B 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000021BB2135E80, 16 bytes long.
Data: < j ² > A0 6A 13 B2 1B 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000021BB2135D40, 16 bytes long.
Data: <xj ² > 78 6A 13 B2 1B 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000021BB2135AC0, 16 bytes long.
Data: <Pj ² > 50 6A 13 B2 1B 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000021BB2136240, 16 bytes long.
Data: <(j ² > 28 6A 13 B2 1B 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000021BB2136740, 16 bytes long.
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{260} normal block at 0x0000021BB2136560, 16 bytes long.
Data: <PT ² > 50 54 13 B2 1B 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000021BB2135450, 40 bytes long.
Data: <`e ²  Nà³ > 60 65 13 B2 1B 02 00 00 A0 4E E0 B3 1B 02 00 00
{258} normal block at 0x0000021BB21360B0, 16 bytes long.
Data: <ài ² > E0 69 13 B2 1B 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000021BB2135D90, 16 bytes long.
Data: <¸i ² > B8 69 13 B2 1B 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000021BB212FE60, 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 0x0000021BB2135BB0, 16 bytes long.
Data: < i ² > 90 69 13 B2 1B 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000021BB2136990, 992 bytes long.
Data: <°[ ² `þ ² > B0 5B 13 B2 1B 02 00 00 60 FE 12 B2 1B 02 00 00
{90} normal block at 0x0000021BB212FEC0, 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 0x0000021BB212DD00, 16 bytes long.
Data: <P ² > 50 05 12 B2 1B 02 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x0000021BB2120550, 40 bytes long.
Data: < Ý ² Àþ ² > 00 DD 12 B2 1B 02 00 00 C0 FE 12 B2 1B 02 00 00
{67} normal block at 0x0000021BB212D800, 16 bytes long.
Data: < êÐÛ÷ > 80 EA D0 DB F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000021BB212D7B0, 16 bytes long.
Data: <@éÐÛ÷ > 40 E9 D0 DB F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000021BB212DF30, 16 bytes long.
Data: <øWÍÛ÷ > F8 57 CD DB F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000021BB212D670, 16 bytes long.
Data: <ØWÍÛ÷ > D8 57 CD DB F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000021BB212DE90, 16 bytes long.
Data: <P ÍÛ÷ > 50 04 CD DB F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000021BB212D580, 16 bytes long.
Data: <0 ÍÛ÷ > 30 04 CD DB F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000021BB212D9E0, 16 bytes long.
Data: <à ÍÛ÷ > E0 02 CD DB F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000021BB212E160, 16 bytes long.
Data: < ÍÛ÷ > 10 04 CD DB F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000021BB212D940, 16 bytes long.
Data: <p ÍÛ÷ > 70 04 CD DB F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000021BB212E200, 16 bytes long.
Data: < ÀËÛ÷ > 18 C0 CB DB F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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