Task 38596166
| Name | TYK2_A04_A05_r0_4-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND7430_2 |
| Workunit | 31552124 |
| Created | 24 Mar 2026, 11:08:43 UTC |
| Sent | 24 Mar 2026, 11:08:47 UTC |
| Report deadline | 29 Mar 2026, 11:08:47 UTC |
| Received | 24 Mar 2026, 11:12:45 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 638102 |
| Run time | 2 min 28 sec |
| CPU time | 39 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 23,986.36 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 557.77 MB |
| Peak swap size | 3.53 GB |
| Peak disk usage | 1.42 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>
12:10:20 (11160): wrapper (7.9.26016): starting
12:10:20 (11160): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A05_0.pdb
QB_A04_A05_0.xml
QB_A04_A05.inpcrd
QB_A04_A05_input.yaml
QB_A04_A05.pdb
QB_A04_A05.prmtop
QB_A04_A05_sys.xml
run.bat
run.sh
12:10:22 (11160): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:10:22 (11160): 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
12:11:19 (11160): C:/Windows/system32/cmd.exe exited; CPU time 39.203125
12:11:19 (11160): app exit status: 0x16
12:11:19 (11160): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 601503 bytes.
Dumping objects ->
{3835218} normal block at 0x000001F144F3EA30, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835207} normal block at 0x000001F144F3E9C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835196} normal block at 0x000001F144F3ED40, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835185} normal block at 0x000001F144F3EF00, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835174} normal block at 0x000001F144F3E6B0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835143} normal block at 0x000001F146CA4700, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835132} normal block at 0x000001F146CB71B0, 102 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) : {3835129} normal block at 0x000001F144F3F9E0, 8 bytes long.
Data: < ?Eñ > 00 00 3F 45 F1 01 00 00
{3834528} normal block at 0x000001F146CB7C00, 102 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 0x000001F144F3F5D0, 8 bytes long.
Data: < ç Eñ > 00 E7 00 45 F1 01 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001F144F2E500, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F144F28C20, 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 0x000001F144F3F580, 16 bytes long.
Data: <ø óDñ > F8 99 F3 44 F1 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F144F3F530, 16 bytes long.
Data: <Ð óDñ > D0 99 F3 44 F1 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F144F3AF50, 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 0x000001F144F3FE90, 16 bytes long.
Data: <¨ óDñ > A8 99 F3 44 F1 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F144F3F300, 16 bytes long.
Data: < óDñ > 80 99 F3 44 F1 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F144F3F990, 16 bytes long.
Data: <X óDñ > 58 99 F3 44 F1 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F144F3F2B0, 16 bytes long.
Data: <0 óDñ > 30 99 F3 44 F1 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F144F3A830, 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 0x000001F144F3F170, 16 bytes long.
Data: <زòDñ > D8 B2 F2 44 F1 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F144F3B130, 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 0x000001F144F3FC10, 16 bytes long.
Data: <°²òDñ > B0 B2 F2 44 F1 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F144F3F4E0, 16 bytes long.
Data: < ²òDñ > 88 B2 F2 44 F1 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F144F3F440, 16 bytes long.
Data: <`²òDñ > 60 B2 F2 44 F1 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F144F3FE40, 16 bytes long.
Data: <8²òDñ > 38 B2 F2 44 F1 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F144F3F940, 16 bytes long.
Data: < ²òDñ > 10 B2 F2 44 F1 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F144F3FDF0, 16 bytes long.
Data: <è±òDñ > E8 B1 F2 44 F1 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F144F3AE30, 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 0x000001F144F3F120, 16 bytes long.
Data: <À±òDñ > C0 B1 F2 44 F1 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F144F2B1C0, 320 bytes long.
Data: < ñóDñ 0®óDñ > 20 F1 F3 44 F1 01 00 00 30 AE F3 44 F1 01 00 00
{269} normal block at 0x000001F144F3FA30, 16 bytes long.
Data: < óDñ > 10 99 F3 44 F1 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F144F3F1C0, 16 bytes long.
Data: <è óDñ > E8 98 F3 44 F1 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F144F3AE90, 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 0x000001F144F3FB20, 16 bytes long.
Data: <À óDñ > C0 98 F3 44 F1 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F144F3B070, 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 0x000001F144F3FA80, 16 bytes long.
Data: < óDñ > 08 98 F3 44 F1 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F144F3FFD0, 16 bytes long.
Data: <à—óDñ > E0 97 F3 44 F1 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F144F3FDA0, 16 bytes long.
Data: <¸—óDñ > B8 97 F3 44 F1 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001F144F3F3A0, 16 bytes long.
Data: < —óDñ > 90 97 F3 44 F1 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001F144F3F8F0, 16 bytes long.
Data: <h—óDñ > 68 97 F3 44 F1 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F144F3F670, 16 bytes long.
Data: <@—óDñ > 40 97 F3 44 F1 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001F144F3F3F0, 16 bytes long.
Data: <À§óDñ > C0 A7 F3 44 F1 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001F144F3A7C0, 40 bytes long.
Data: <ðóóDñ GÊFñ > F0 F3 F3 44 F1 01 00 00 00 47 CA 46 F1 01 00 00
{255} normal block at 0x000001F144F3F0D0, 16 bytes long.
Data: < —óDñ > 20 97 F3 44 F1 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001F144F3F260, 16 bytes long.
Data: <ø–óDñ > F8 96 F3 44 F1 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001F144F3B4F0, 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 0x000001F144F3F490, 16 bytes long.
Data: <ЖóDñ > D0 96 F3 44 F1 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001F144F396D0, 992 bytes long.
Data: < ôóDñ ð´óDñ > 90 F4 F3 44 F1 01 00 00 F0 B4 F3 44 F1 01 00 00
{87} normal block at 0x000001F144F3B910, 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 0x000001F144F2BDB0, 16 bytes long.
Data: <P§óDñ > 50 A7 F3 44 F1 01 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000001F144F3A750, 40 bytes long.
Data: <°½òDñ ¹óDñ > B0 BD F2 44 F1 01 00 00 10 B9 F3 44 F1 01 00 00
{64} normal block at 0x000001F144F2BCC0, 16 bytes long.
Data: < êF1÷ > 80 EA 46 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F144F2C0D0, 16 bytes long.
Data: <@éF1÷ > 40 E9 46 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F144F2BF90, 16 bytes long.
Data: <øWC1÷ > F8 57 43 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001F144F2BA40, 16 bytes long.
Data: <ØWC1÷ > D8 57 43 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001F144F2BA90, 16 bytes long.
Data: <P C1÷ > 50 04 43 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001F144F2B900, 16 bytes long.
Data: <0 C1÷ > 30 04 43 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001F144F2BF40, 16 bytes long.
Data: <à C1÷ > E0 02 43 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001F144F2C1C0, 16 bytes long.
Data: < C1÷ > 10 04 43 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001F144F2B8B0, 16 bytes long.
Data: <p C1÷ > 70 04 43 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001F144F2BB30, 16 bytes long.
Data: < ÀA1÷ > 18 C0 41 31 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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