Task 38596159
| Name | TYK2_A03_A04_r0_3-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND9705_2 |
| Workunit | 31552113 |
| Created | 24 Mar 2026, 11:07:58 UTC |
| Sent | 24 Mar 2026, 11:08:05 UTC |
| Report deadline | 29 Mar 2026, 11:08:05 UTC |
| Received | 24 Mar 2026, 11:12:30 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 | 605.67 MB |
| Peak swap size | 9.78 GB |
| Peak disk usage | 1.44 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>
12:08:45 (15000): wrapper (7.9.26016): starting
12:08:45 (15000): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A04_0.pdb
QB_A03_A04_0.xml
QB_A03_A04.inpcrd
QB_A03_A04_input.yaml
QB_A03_A04.pdb
QB_A03_A04.prmtop
QB_A03_A04_sys.xml
run.bat
run.sh
12:08:46 (15000): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:08:46 (15000): 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
12:09:21 (15000): C:/Windows/system32/cmd.exe exited; CPU time 26.078125
12:09:21 (15000): app exit status: 0x16
12:09:21 (15000): 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: 1016247 bytes.
Dumping objects ->
{3835681} normal block at 0x0000017681EACBE0, 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 0x0000017681EACC50, 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 0x00000176801C4EA0, 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 0x00000176801C4E30, 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 0x00000176801C5060, 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 0x0000017681EF67A0, 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 0x0000017681F08780, 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 0x00000176801BD730, 8 bytes long.
Data: < v > 00 00 19 80 76 01 00 00
{3834752} normal block at 0x0000017681F09E80, 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 0x00000176801BDFA0, 8 bytes long.
Data: < Ù v > 90 D9 1A 80 76 01 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000176801B1500, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000176801B2650, 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 0x00000176801C6710, 16 bytes long.
Data: <(m v > 28 6D 1C 80 76 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000176801C5B80, 16 bytes long.
Data: < m v > 00 6D 1C 80 76 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000176801C0650, 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 0x00000176801C6300, 16 bytes long.
Data: <Øl v > D8 6C 1C 80 76 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000176801C63F0, 16 bytes long.
Data: <°l v > B0 6C 1C 80 76 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000176801C6170, 16 bytes long.
Data: < l v > 88 6C 1C 80 76 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000176801C6120, 16 bytes long.
Data: <`l v > 60 6C 1C 80 76 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000176801C50D0, 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 0x00000176801C5DB0, 16 bytes long.
Data: <èô v > E8 F4 1A 80 76 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000176801C01D0, 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 0x00000176801C62B0, 16 bytes long.
Data: <Àô v > C0 F4 1A 80 76 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000176801C5D10, 16 bytes long.
Data: < ô v > 98 F4 1A 80 76 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000176801C5C20, 16 bytes long.
Data: <pô v > 70 F4 1A 80 76 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000176801C5C70, 16 bytes long.
Data: <Hô v > 48 F4 1A 80 76 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000176801C5D60, 16 bytes long.
Data: < ô v > 20 F4 1A 80 76 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000176801C5F40, 16 bytes long.
Data: <øó v > F8 F3 1A 80 76 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000176801C0290, 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 0x00000176801C60D0, 16 bytes long.
Data: <Ðó v > D0 F3 1A 80 76 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000176801AF3D0, 320 bytes long.
Data: <Ð` v v > D0 60 1C 80 76 01 00 00 90 02 1C 80 76 01 00 00
{272} normal block at 0x00000176801C5A40, 16 bytes long.
Data: <@l v > 40 6C 1C 80 76 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000176801C6990, 16 bytes long.
Data: < l v > 18 6C 1C 80 76 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000176801C0350, 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 0x00000176801C5E50, 16 bytes long.
Data: <ðk v > F0 6B 1C 80 76 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000176801BFE70, 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 0x00000176801C5EF0, 16 bytes long.
Data: <8k v > 38 6B 1C 80 76 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000176801C6940, 16 bytes long.
Data: < k v > 10 6B 1C 80 76 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000176801C6580, 16 bytes long.
Data: <èj v > E8 6A 1C 80 76 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000176801C63A0, 16 bytes long.
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{263} normal block at 0x00000176801C5A90, 16 bytes long.
Data: < j v > 98 6A 1C 80 76 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000176801C68A0, 16 bytes long.
Data: <pj v > 70 6A 1C 80 76 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000176801C5FE0, 16 bytes long.
Data: <°Q v > B0 51 1C 80 76 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000176801C51B0, 40 bytes long.
Data: <à_ v  gï v > E0 5F 1C 80 76 01 00 00 A0 67 EF 81 76 01 00 00
{258} normal block at 0x00000176801C64E0, 16 bytes long.
Data: <Pj v > 50 6A 1C 80 76 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000176801C66C0, 16 bytes long.
Data: <(j v > 28 6A 1C 80 76 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000176801BFBD0, 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 0x00000176801C5AE0, 16 bytes long.
Data: < j v > 00 6A 1C 80 76 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x00000176801C6A00, 992 bytes long.
Data: <àZ v Ðû v > E0 5A 1C 80 76 01 00 00 D0 FB 1B 80 76 01 00 00
{90} normal block at 0x00000176801BFB70, 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 0x00000176801BD6E0, 16 bytes long.
Data: <Ðð v > D0 F0 1A 80 76 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x00000176801AF0D0, 40 bytes long.
Data: <àÖ v pû v > E0 D6 1B 80 76 01 00 00 70 FB 1B 80 76 01 00 00
{67} normal block at 0x00000176801BE3B0, 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 0x00000176801BD460, 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 0x00000176801BDE60, 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 0x00000176801BDDC0, 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 0x00000176801BDE10, 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 0x00000176801BDC80, 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 0x00000176801BD5F0, 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 0x00000176801BDB40, 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 0x00000176801BDD70, 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 0x00000176801BD5A0, 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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