Task 38612500
| Name | TYK2_A08_A03_r0_4-QUICO_ATM_GAFF2_NAGL_TYK2-3-5-RND9760_2 |
| Workunit | 31557941 |
| Created | 16 Apr 2026, 7:58:48 UTC |
| Sent | 16 Apr 2026, 7:58:52 UTC |
| Report deadline | 21 Apr 2026, 7:58:52 UTC |
| Received | 16 Apr 2026, 16:04:42 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 643393 |
| Run time | 16 min 25 sec |
| CPU time | 14 min 53 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 44,753.03 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 621.27 MB |
| Peak swap size | 3.86 GB |
| Peak disk usage | 3.02 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
17:47:59 (8084): wrapper (7.9.26016): starting
17:47:59 (8084): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A03_0.pdb
QB_A08_A03_0.xml
QB_A08_A03.inpcrd
QB_A08_A03_input.yaml
QB_A08_A03.pdb
QB_A08_A03.prmtop
QB_A08_A03_sys.xml
run.bat
run.sh
17:48:00 (8084): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:48:00 (8084): 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 'C:\ProgramData\BOINC\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 'C:\ProgramData\BOINC\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 "C:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\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
18:03:16 (8084): C:/Windows/system32/cmd.exe exited; CPU time 893.546875
18:03:16 (8084): app exit status: 0x16
18:03:16 (8084): called boinc_finish(195)
0 bytes in 0 Free Blocks.
538 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: 12703901 bytes.
Dumping objects ->
{3835216} normal block at 0x000001C8D0B55490, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835205} normal block at 0x000001C8D0B55B90, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835194} normal block at 0x000001C8D0B54FC0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835183} normal block at 0x000001C8D0B552D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835172} normal block at 0x000001C8D0B54D20, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835141} normal block at 0x000001C8D0AFA330, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835130} normal block at 0x000001C8D0B9F290, 141 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) : {3835127} normal block at 0x000001C8CF006830, 8 bytes long.
Data: < ûÎÈ > 00 00 FB CE C8 01 00 00
{3834529} normal block at 0x000001C8D0B9F360, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833947} normal block at 0x000001C8CF007140, 8 bytes long.
Data: <°Q¬ÐÈ > B0 51 AC D0 C8 01 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001C8CF00F0F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C8CEFF7330, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{289} normal block at 0x000001C8CF0106E0, 16 bytes long.
Data: <è ÏÈ > E8 14 01 CF C8 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C8CF010910, 16 bytes long.
Data: <À ÏÈ > C0 14 01 CF C8 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C8CF009C70, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{286} normal block at 0x000001C8CF010B40, 16 bytes long.
Data: < ÏÈ > 98 14 01 CF C8 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C8CF010870, 16 bytes long.
Data: <p ÏÈ > 70 14 01 CF C8 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C8CF010050, 16 bytes long.
Data: <H ÏÈ > 48 14 01 CF C8 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C8CF010D70, 16 bytes long.
Data: < ÏÈ > 20 14 01 CF C8 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C8CF00B3D0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{281} normal block at 0x000001C8CF010230, 16 bytes long.
Data: <XOÿÎÈ > 58 4F FF CE C8 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C8CF009490, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x000001C8CF010690, 16 bytes long.
Data: <0OÿÎÈ > 30 4F FF CE C8 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C8CF010D20, 16 bytes long.
Data: < OÿÎÈ > 08 4F FF CE C8 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C8CF0101E0, 16 bytes long.
Data: <àNÿÎÈ > E0 4E FF CE C8 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C8CF010FA0, 16 bytes long.
Data: <¸NÿÎÈ > B8 4E FF CE C8 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C8CF0108C0, 16 bytes long.
Data: < NÿÎÈ > 90 4E FF CE C8 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C8CF010820, 16 bytes long.
Data: <hNÿÎÈ > 68 4E FF CE C8 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C8CF009430, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x000001C8CF0100A0, 16 bytes long.
Data: <@NÿÎÈ > 40 4E FF CE C8 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C8CEFF4E40, 320 bytes long.
Data: <  ÏÈ 0” ÏÈ > A0 00 01 CF C8 01 00 00 30 94 00 CF C8 01 00 00
{269} normal block at 0x000001C8CF010AA0, 16 bytes long.
Data: < ÏÈ > 00 14 01 CF C8 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C8CF0105A0, 16 bytes long.
Data: <Ø ÏÈ > D8 13 01 CF C8 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C8CF0093D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{266} normal block at 0x000001C8CF010C30, 16 bytes long.
Data: <° ÏÈ > B0 13 01 CF C8 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C8CF0097F0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{264} normal block at 0x000001C8CF010F50, 16 bytes long.
Data: <ø ÏÈ > F8 12 01 CF C8 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001C8CF010BE0, 16 bytes long.
Data: <Ð ÏÈ > D0 12 01 CF C8 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C8CF0107D0, 16 bytes long.
Data: <¨ ÏÈ > A8 12 01 CF C8 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C8CF010A00, 16 bytes long.
Data: < ÏÈ > 80 12 01 CF C8 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001C8CF010780, 16 bytes long.
Data: <X ÏÈ > 58 12 01 CF C8 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001C8CF010410, 16 bytes long.
Data: <0 ÏÈ > 30 12 01 CF C8 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001C8CF010A50, 16 bytes long.
Data: <°­ ÏÈ > B0 AD 00 CF C8 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001C8CF00ADB0, 40 bytes long.
Data: <P ÏÈ 0£¯ÐÈ > 50 0A 01 CF C8 01 00 00 30 A3 AF D0 C8 01 00 00
{255} normal block at 0x000001C8CF010EB0, 16 bytes long.
Data: < ÏÈ > 10 12 01 CF C8 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001C8CF010B90, 16 bytes long.
Data: <è ÏÈ > E8 11 01 CF C8 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001C8CF0092B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x000001C8CF0103C0, 16 bytes long.
Data: <À ÏÈ > C0 11 01 CF C8 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001C8CF0111C0, 992 bytes long.
Data: <À ÏÈ °’ ÏÈ > C0 03 01 CF C8 01 00 00 B0 92 00 CF C8 01 00 00
{87} normal block at 0x000001C8CF0090D0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x000001C8CF0066A0, 16 bytes long.
Data: <`³ ÏÈ > 60 B3 00 CF C8 01 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000001C8CF00B360, 40 bytes long.
Data: < f ÏÈ Ð ÏÈ > A0 66 00 CF C8 01 00 00 D0 90 00 CF C8 01 00 00
{64} normal block at 0x000001C8CF0070F0, 16 bytes long.
Data: < êÚ ÷ > 80 EA DA A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C8CF006FB0, 16 bytes long.
Data: <@éÚ ÷ > 40 E9 DA A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C8CF007190, 16 bytes long.
Data: <øW× ÷ > F8 57 D7 A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001C8CF006510, 16 bytes long.
Data: <ØW× ÷ > D8 57 D7 A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001C8CF006B50, 16 bytes long.
Data: <P × ÷ > 50 04 D7 A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001C8CF006600, 16 bytes long.
Data: <0 × ÷ > 30 04 D7 A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001C8CF006D80, 16 bytes long.
Data: <à × ÷ > E0 02 D7 A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001C8CF006E70, 16 bytes long.
Data: < × ÷ > 10 04 D7 A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001C8CF0069C0, 16 bytes long.
Data: <p × ÷ > 70 04 D7 A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001C8CF006F60, 16 bytes long.
Data: < ÀÕ ÷ > 18 C0 D5 A0 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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