Task 38611913
| Name | TYK2_A12_A08_r0_3-QUICO_ATM_OpenFF_TYK2-2-6-RND4764_1 |
| Workunit | 31564574 |
| Created | 16 Apr 2026, 0:53:47 UTC |
| Sent | 16 Apr 2026, 0:53:52 UTC |
| Report deadline | 21 Apr 2026, 0:53:52 UTC |
| Received | 16 Apr 2026, 5:05:12 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 621628 |
| Run time | 49 min 52 sec |
| CPU time | 44 min 40 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 42,631.91 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 673.08 MB |
| Peak swap size | 9.94 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
���������� ������� �� ����� �������� (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
07:15:14 (59652): wrapper (7.9.26016): starting
07:15:14 (59652): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A08_0.pdb
QB_A12_A08_0.xml
QB_A12_A08.inpcrd
QB_A12_A08_input.yaml
QB_A12_A08.pdb
QB_A12_A08.prmtop
QB_A12_A08_sys.xml
run.bat
run.sh
07:15:15 (59652): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:15:15 (59652): 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 'E:\BOINC\slots\1\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 'E:\BOINC\slots\1\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 "E:\BOINC\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "E:\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "E:\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "E:\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "E:\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\BOINC\slots\1\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
08:03:58 (59652): C:/Windows/system32/cmd.exe exited; CPU time 2680.062500
08:03:58 (59652): app exit status: 0x16
08:03:58 (59652): called boinc_finish(195)
0 bytes in 0 Free Blocks.
176 bytes in 6 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: 66595351 bytes.
Dumping objects ->
{3835478} normal block at 0x0000023061A59B00, 48 bytes long.
Data: <PATH=E:\BOINC\sl> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835467} normal block at 0x00000230637474F0, 32 bytes long.
Data: <HOME=E:\BOINC\sl> 48 4F 4D 45 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835456} normal block at 0x0000023063747250, 32 bytes long.
Data: <TMP=E:\BOINC\slo> 54 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835445} normal block at 0x00000230637471F0, 32 bytes long.
Data: <TEMP=E:\BOINC\sl> 54 45 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835434} normal block at 0x00000230637475B0, 32 bytes long.
Data: <TMPDIR=E:\BOINC\> 54 4D 50 44 49 52 3D 45 3A 5C 42 4F 49 4E 43 5C
{3835403} normal block at 0x0000023061A5A0B0, 48 bytes long.
Data: <PATH=E:\BOINC\sl> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C
..\api\boinc_api.cpp(309) : {3835390} normal block at 0x0000023061A2DD80, 8 bytes long.
Data: < Ÿa0 > 00 00 9F 61 30 02 00 00
{3833973} normal block at 0x0000023061A2E1E0, 8 bytes long.
Data: <PCuc0 > 50 43 75 63 30 02 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000023061A214A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x0000023061A22330, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{302} normal block at 0x0000023061A36BB0, 16 bytes long.
Data: <Èq£a0 > C8 71 A3 61 30 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000023061A35F30, 16 bytes long.
Data: < q£a0 > A0 71 A3 61 30 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000023061A305F0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{299} normal block at 0x0000023061A36520, 16 bytes long.
Data: <xq£a0 > 78 71 A3 61 30 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000023061A360C0, 16 bytes long.
Data: <Pq£a0 > 50 71 A3 61 30 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000023061A366B0, 16 bytes long.
Data: <(q£a0 > 28 71 A3 61 30 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000023061A362F0, 16 bytes long.
Data: < q£a0 > 00 71 A3 61 30 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000023061A34300, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{294} normal block at 0x0000023061A361B0, 16 bytes long.
Data: < ¢a0 > 88 06 A2 61 30 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000023061A30350, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{292} normal block at 0x0000023061A367A0, 16 bytes long.
Data: <` ¢a0 > 60 06 A2 61 30 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000023061A36020, 16 bytes long.
Data: <8 ¢a0 > 38 06 A2 61 30 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000023061A36A70, 16 bytes long.
Data: < ¢a0 > 10 06 A2 61 30 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000023061A369D0, 16 bytes long.
Data: <è ¢a0 > E8 05 A2 61 30 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000023061A368E0, 16 bytes long.
Data: <À ¢a0 > C0 05 A2 61 30 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000023061A36DE0, 16 bytes long.
Data: < ¢a0 > 98 05 A2 61 30 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000023061A2FC90, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{284} normal block at 0x0000023061A36160, 16 bytes long.
Data: <p ¢a0 > 70 05 A2 61 30 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000023061A20570, 320 bytes long.
Data: <`a£a0 ü¢a0 > 60 61 A3 61 30 02 00 00 90 FC A2 61 30 02 00 00
{282} normal block at 0x0000023061A36C50, 16 bytes long.
Data: <àp£a0 > E0 70 A3 61 30 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000023061A36AC0, 16 bytes long.
Data: <¸p£a0 > B8 70 A3 61 30 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000023061A2FBD0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{279} normal block at 0x0000023061A36250, 16 bytes long.
Data: <p£a0 > 90 70 A3 61 30 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000023061A2FC30, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{277} normal block at 0x0000023061A363E0, 16 bytes long.
Data: <Øo£a0 > D8 6F A3 61 30 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000023061A362A0, 16 bytes long.
Data: <°o£a0 > B0 6F A3 61 30 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000023061A36B60, 16 bytes long.
Data: < o£a0 > 88 6F A3 61 30 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000023061A36980, 16 bytes long.
Data: <`o£a0 > 60 6F A3 61 30 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000023061A364D0, 16 bytes long.
Data: <8o£a0 > 38 6F A3 61 30 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000023061A36B10, 16 bytes long.
Data: < o£a0 > 10 6F A3 61 30 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000023061A35FD0, 16 bytes long.
Data: <B£a0 > 90 42 A3 61 30 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000023061A34290, 40 bytes long.
Data: <Ð_£a0 ° ¥a0 > D0 5F A3 61 30 02 00 00 B0 A0 A5 61 30 02 00 00
{268} normal block at 0x0000023061A367F0, 16 bytes long.
Data: <ðn£a0 > F0 6E A3 61 30 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000023061A36D90, 16 bytes long.
Data: <Èn£a0 > C8 6E A3 61 30 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000023061A2FD50, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{265} normal block at 0x0000023061A36610, 16 bytes long.
Data: < n£a0 > A0 6E A3 61 30 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000023061A36EA0, 992 bytes long.
Data: < f£a0 Pý¢a0 > 10 66 A3 61 30 02 00 00 50 FD A2 61 30 02 00 00
{100} normal block at 0x0000023061A30590, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{99} normal block at 0x0000023061A2E640, 16 bytes long.
Data: <ðF£a0 > F0 46 A3 61 30 02 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x0000023061A346F0, 40 bytes long.
Data: <@æ¢a0  £a0 > 40 E6 A2 61 30 02 00 00 90 05 A3 61 30 02 00 00
{77} normal block at 0x0000023061A2DA10, 16 bytes long.
Data: <€êz:÷ > 80 EA 7A 3A F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x0000023061A2E4B0, 16 bytes long.
Data: <@éz:÷ > 40 E9 7A 3A F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x0000023061A2E190, 16 bytes long.
Data: <øWw:÷ > F8 57 77 3A F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000023061A2D920, 16 bytes long.
Data: <ØWw:÷ > D8 57 77 3A F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000023061A2DBA0, 16 bytes long.
Data: <P w:÷ > 50 04 77 3A F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000023061A2D9C0, 16 bytes long.
Data: <0 w:÷ > 30 04 77 3A F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000023061A2DE20, 16 bytes long.
Data: <à w:÷ > E0 02 77 3A F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000023061A2E2D0, 16 bytes long.
Data: < w:÷ > 10 04 77 3A F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000023061A2DB50, 16 bytes long.
Data: <p w:÷ > 70 04 77 3A F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000023061A2DDD0, 16 bytes long.
Data: < Àu:÷ > 18 C0 75 3A F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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