Task 38596193
| Name | TYK2_A06_A07_r0_2-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND0148_3 |
| Workunit | 31552142 |
| Created | 24 Mar 2026, 11:11:48 UTC |
| Sent | 24 Mar 2026, 11:11:55 UTC |
| Report deadline | 29 Mar 2026, 11:11:55 UTC |
| Received | 24 Mar 2026, 11:15:16 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 649552 |
| Run time | 1 min 49 sec |
| CPU time | 40 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 23,661.33 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 559.77 MB |
| Peak swap size | 12.67 GB |
| Peak disk usage | 2.78 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
07:12:50 (35480): wrapper (7.9.26016): starting
07:12:50 (35480): 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
07:12:51 (35480): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:12:51 (35480): 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
07:13:48 (35480): C:/Windows/system32/cmd.exe exited; CPU time 40.265625
07:13:48 (35480): app exit status: 0x16
07:13:48 (35480): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 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: 1014667 bytes.
Dumping objects ->
{3835245} normal block at 0x000001C685A04F20, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835234} normal block at 0x000001C685A04970, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835223} normal block at 0x000001C685A04820, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835212} normal block at 0x000001C685A04EB0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835201} normal block at 0x000001C685A04DD0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835170} normal block at 0x000001C6877A5FC0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835157} normal block at 0x000001C6859FD1A0, 8 bytes long.
Data: < Ý…Æ > 00 00 DD 85 C6 01 00 00
{3833963} normal block at 0x000001C6859FDC40, 8 bytes long.
Data: <`מ…Æ > 60 D7 9E 85 C6 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001C6859F0C90, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001C6859F2270, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000001C685A05890, 16 bytes long.
Data: < g …Æ > 18 67 A0 85 C6 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001C685A05570, 16 bytes long.
Data: <ðf …Æ > F0 66 A0 85 C6 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001C6859FF9E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000001C685A05430, 16 bytes long.
Data: <Èf …Æ > C8 66 A0 85 C6 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C685A06380, 16 bytes long.
Data: < f …Æ > A0 66 A0 85 C6 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C685A056B0, 16 bytes long.
Data: <xf …Æ > 78 66 A0 85 C6 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001C685A05B10, 16 bytes long.
Data: <Pf …Æ > 50 66 A0 85 C6 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C685A04D60, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000001C685A06240, 16 bytes long.
Data: < µž…Æ > 18 B5 9E 85 C6 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C6859FF5C0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000001C685A05FC0, 16 bytes long.
Data: <ð´ž…Æ > F0 B4 9E 85 C6 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C685A061F0, 16 bytes long.
Data: <È´ž…Æ > C8 B4 9E 85 C6 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C685A05840, 16 bytes long.
Data: < ´ž…Æ > A0 B4 9E 85 C6 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C685A06100, 16 bytes long.
Data: <x´ž…Æ > 78 B4 9E 85 C6 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C685A05CF0, 16 bytes long.
Data: <P´ž…Æ > 50 B4 9E 85 C6 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C685A06150, 16 bytes long.
Data: <(´ž…Æ > 28 B4 9E 85 C6 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C6859FFAA0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000001C685A057A0, 16 bytes long.
Data: < ´ž…Æ > 00 B4 9E 85 C6 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C6859EB400, 320 bytes long.
Data: < W …Æ  úŸ…Æ > A0 57 A0 85 C6 01 00 00 A0 FA 9F 85 C6 01 00 00
{277} normal block at 0x000001C685A05F70, 16 bytes long.
Data: <0f …Æ > 30 66 A0 85 C6 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C685A05C50, 16 bytes long.
Data: < f …Æ > 08 66 A0 85 C6 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C6859FFA40, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000001C685A059D0, 16 bytes long.
Data: <àe …Æ > E0 65 A0 85 C6 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C6859FF680, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000001C685A05520, 16 bytes long.
Data: <(e …Æ > 28 65 A0 85 C6 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001C685A05CA0, 16 bytes long.
Data: < e …Æ > 00 65 A0 85 C6 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C685A060B0, 16 bytes long.
Data: <Ød …Æ > D8 64 A0 85 C6 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C685A06290, 16 bytes long.
Data: <°d …Æ > B0 64 A0 85 C6 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C685A058E0, 16 bytes long.
Data: < d …Æ > 88 64 A0 85 C6 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C685A05D90, 16 bytes long.
Data: <`d …Æ > 60 64 A0 85 C6 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C685A05F20, 16 bytes long.
Data: <@N …Æ > 40 4E A0 85 C6 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C685A04E40, 40 bytes long.
Data: < _ …Æ À_z‡Æ > 20 5F A0 85 C6 01 00 00 C0 5F 7A 87 C6 01 00 00
{263} normal block at 0x000001C685A05ED0, 16 bytes long.
Data: <@d …Æ > 40 64 A0 85 C6 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C685A054D0, 16 bytes long.
Data: < d …Æ > 18 64 A0 85 C6 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C6859FF560, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000001C685A061A0, 16 bytes long.
Data: <ðc …Æ > F0 63 A0 85 C6 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001C685A063F0, 992 bytes long.
Data: < a …Æ `õŸ…Æ > A0 61 A0 85 C6 01 00 00 60 F5 9F 85 C6 01 00 00
{95} normal block at 0x000001C685A00040, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000001C6859FD150, 16 bytes long.
Data: < áž…Æ > 20 E1 9E 85 C6 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001C6859EE120, 40 bytes long.
Data: <PÑŸ…Æ @  …Æ > 50 D1 9F 85 C6 01 00 00 40 00 A0 85 C6 01 00 00
{72} normal block at 0x000001C6859FDA60, 16 bytes long.
Data: < êÑd÷ > 80 EA D1 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001C6859FDF60, 16 bytes long.
Data: <@éÑd÷ > 40 E9 D1 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001C6859FD830, 16 bytes long.
Data: <øWÎd÷ > F8 57 CE 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001C6859FD330, 16 bytes long.
Data: <ØWÎd÷ > D8 57 CE 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C6859FD560, 16 bytes long.
Data: <P Îd÷ > 50 04 CE 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C6859FD790, 16 bytes long.
Data: <0 Îd÷ > 30 04 CE 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C6859FD650, 16 bytes long.
Data: <à Îd÷ > E0 02 CE 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C6859FDCE0, 16 bytes long.
Data: < Îd÷ > 10 04 CE 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C6859FDB50, 16 bytes long.
Data: <p Îd÷ > 70 04 CE 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C6859FDEC0, 16 bytes long.
Data: < ÀÌd÷ > 18 C0 CC 64 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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