Task 38596103
| Name | TYK2_A06_A07_r0_4-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND7769_1 |
| Workunit | 31552144 |
| 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 | 25 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 | 599.46 MB |
| Peak swap size | 9.77 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>
12:04:07 (33584): wrapper (7.9.26016): starting
12:04:07 (33584): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A07_0.pdb
QB_A06_A07_0.xml
QB_A06_A07.inpcrd
QB_A06_A07_input.yaml
QB_A06_A07.pdb
QB_A06_A07.prmtop
QB_A06_A07_sys.xml
run.bat
run.sh
12:04:08 (33584): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:04:08 (33584): 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
12:04:44 (33584): C:/Windows/system32/cmd.exe exited; CPU time 25.312500
12:04:44 (33584): app exit status: 0x16
12:04:44 (33584): 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: 1014445 bytes.
Dumping objects ->
{3835681} normal block at 0x000001A2D443D900, 48 bytes long.
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 0x000001A2D443CF60, 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 0x000001A2D2734FB0, 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 0x000001A2D2734F40, 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 0x000001A2D2734ED0, 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 0x000001A2D44894A0, 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 0x000001A2D4499580, 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 0x000001A2D272D9F0, 8 bytes long.
Data: < ZÔ¢ > 00 00 5A D4 A2 01 00 00
{3834752} normal block at 0x000001A2D4499480, 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 0x000001A2D272DF90, 8 bytes long.
Data: <`BNÔ¢ > 60 42 4E D4 A2 01 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001A2D2720B00, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001A2D27224A0, 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 0x000001A2D2736250, 16 bytes long.
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{291} normal block at 0x000001A2D2736160, 16 bytes long.
Data: <PlsÒ¢ > 50 6C 73 D2 A2 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001A2D272FEE0, 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 0x000001A2D2736200, 16 bytes long.
Data: <(lsÒ¢ > 28 6C 73 D2 A2 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001A2D2736110, 16 bytes long.
Data: < lsÒ¢ > 00 6C 73 D2 A2 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001A2D2735A80, 16 bytes long.
Data: <ØksÒ¢ > D8 6B 73 D2 A2 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001A2D2735A30, 16 bytes long.
Data: <°ksÒ¢ > B0 6B 73 D2 A2 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001A2D2734DF0, 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 0x000001A2D2735F80, 16 bytes long.
Data: <èôqÒ¢ > E8 F4 71 D2 A2 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001A2D272FA60, 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 0x000001A2D2735C10, 16 bytes long.
Data: <ÀôqÒ¢ > C0 F4 71 D2 A2 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001A2D27362F0, 16 bytes long.
Data: < ôqÒ¢ > 98 F4 71 D2 A2 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001A2D27359E0, 16 bytes long.
Data: <pôqÒ¢ > 70 F4 71 D2 A2 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001A2D2735BC0, 16 bytes long.
Data: <HôqÒ¢ > 48 F4 71 D2 A2 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001A2D2735E40, 16 bytes long.
Data: < ôqÒ¢ > 20 F4 71 D2 A2 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001A2D2735DF0, 16 bytes long.
Data: <øóqÒ¢ > F8 F3 71 D2 A2 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001A2D272FE80, 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 0x000001A2D27360C0, 16 bytes long.
Data: <ÐóqÒ¢ > D0 F3 71 D2 A2 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001A2D271F3D0, 320 bytes long.
Data: <À`sÒ¢ þrÒ¢ > C0 60 73 D2 A2 01 00 00 80 FE 72 D2 A2 01 00 00
{272} normal block at 0x000001A2D2735B20, 16 bytes long.
Data: < ksÒ¢ > 90 6B 73 D2 A2 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001A2D2735990, 16 bytes long.
Data: <hksÒ¢ > 68 6B 73 D2 A2 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001A2D272FAC0, 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 0x000001A2D27362A0, 16 bytes long.
Data: <@ksÒ¢ > 40 6B 73 D2 A2 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001A2D272F9A0, 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 0x000001A2D2736070, 16 bytes long.
Data: < jsÒ¢ > 88 6A 73 D2 A2 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001A2D2735F30, 16 bytes long.
Data: <`jsÒ¢ > 60 6A 73 D2 A2 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001A2D2735C60, 16 bytes long.
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{264} normal block at 0x000001A2D2735DA0, 16 bytes long.
Data: < jsÒ¢ > 10 6A 73 D2 A2 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001A2D27368E0, 16 bytes long.
Data: <èisÒ¢ > E8 69 73 D2 A2 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001A2D2735D50, 16 bytes long.
Data: <ÀisÒ¢ > C0 69 73 D2 A2 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001A2D2736020, 16 bytes long.
Data: < MsÒ¢ > 80 4D 73 D2 A2 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001A2D2734D80, 40 bytes long.
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{258} normal block at 0x000001A2D2735EE0, 16 bytes long.
Data: < isÒ¢ > A0 69 73 D2 A2 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001A2D2736890, 16 bytes long.
Data: <xisÒ¢ > 78 69 73 D2 A2 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001A2D2730300, 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 0x000001A2D2735B70, 16 bytes long.
Data: <PisÒ¢ > 50 69 73 D2 A2 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001A2D2736950, 992 bytes long.
Data: <p[sÒ¢ sÒ¢ > 70 5B 73 D2 A2 01 00 00 00 03 73 D2 A2 01 00 00
{90} normal block at 0x000001A2D2730240, 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 0x000001A2D272DEF0, 16 bytes long.
Data: <ðÔqÒ¢ > F0 D4 71 D2 A2 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000001A2D271D4F0, 40 bytes long.
Data: <ðÞrÒ¢ @ sÒ¢ > F0 DE 72 D2 A2 01 00 00 40 02 73 D2 A2 01 00 00
{67} normal block at 0x000001A2D272E170, 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 0x000001A2D272D9A0, 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 0x000001A2D272DE50, 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 0x000001A2D272DD60, 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 0x000001A2D272D950, 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 0x000001A2D272DEA0, 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 0x000001A2D272D900, 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 0x000001A2D272DBD0, 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 0x000001A2D272DE00, 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 0x000001A2D272E1C0, 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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