Task 38596153
| Name | TYK2_A06_A01_r0_5-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND9727_1 |
| Workunit | 31552140 |
| Created | 24 Mar 2026, 11:07:38 UTC |
| Sent | 24 Mar 2026, 11:07:43 UTC |
| Report deadline | 29 Mar 2026, 11:07:43 UTC |
| Received | 24 Mar 2026, 11:11:39 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 48 sec |
| CPU time | 41 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 | 590.54 MB |
| Peak swap size | 12.84 GB |
| Peak disk usage | 2.80 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>
07:08:39 (22952): wrapper (7.9.26016): starting
07:08:39 (22952): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A01_0.pdb
QB_A06_A01_0.xml
QB_A06_A01.inpcrd
QB_A06_A01_input.yaml
QB_A06_A01.pdb
QB_A06_A01.prmtop
QB_A06_A01_sys.xml
run.bat
run.sh
07:08:40 (22952): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:08:40 (22952): 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
07:09:37 (22952): C:/Windows/system32/cmd.exe exited; CPU time 41.046875
07:09:37 (22952): app exit status: 0x16
07:09:37 (22952): 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: 1006461 bytes.
Dumping objects ->
{3835245} normal block at 0x000001CC0E83C420, 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 0x000001CC0E83B770, 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 0x000001CC0CA27D40, 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 0x000001CC0CA278E0, 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 0x000001CC0CA27CD0, 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 0x000001CC0E84EE40, 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 0x000001CC0CA1E020, 8 bytes long.
Data: < ò Ì > 00 00 F2 0C CC 01 00 00
{3833963} normal block at 0x000001CC0CA1DDA0, 8 bytes long.
Data: < æ¯ Ì > 80 E6 AF 0C CC 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001CC0CA15B50, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001CC0CA153E0, 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 0x000001CC0CA29620, 16 bytes long.
Data: <È¢¢ Ì > C8 A2 A2 0C CC 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001CC0CA29B20, 16 bytes long.
Data: < ¢¢ Ì > A0 A2 A2 0C CC 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001CC0CA23900, 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 0x000001CC0CA295D0, 16 bytes long.
Data: <x¢¢ Ì > 78 A2 A2 0C CC 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001CC0CA29A80, 16 bytes long.
Data: <P¢¢ Ì > 50 A2 A2 0C CC 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001CC0CA29530, 16 bytes long.
Data: <(¢¢ Ì > 28 A2 A2 0C CC 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001CC0CA294E0, 16 bytes long.
Data: < ¢¢ Ì > 00 A2 A2 0C CC 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001CC0CA27E90, 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 0x000001CC0CA29BC0, 16 bytes long.
Data: < ¡ Ì > 08 17 A1 0C CC 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001CC0CA23540, 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 0x000001CC0CA29A30, 16 bytes long.
Data: <à ¡ Ì > E0 16 A1 0C CC 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001CC0CA29CB0, 16 bytes long.
Data: <¸ ¡ Ì > B8 16 A1 0C CC 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001CC0CA29990, 16 bytes long.
Data: < ¡ Ì > 90 16 A1 0C CC 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001CC0CA29490, 16 bytes long.
Data: <h ¡ Ì > 68 16 A1 0C CC 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001CC0CA29AD0, 16 bytes long.
Data: <@ ¡ Ì > 40 16 A1 0C CC 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001CC0CA29F30, 16 bytes long.
Data: < ¡ Ì > 18 16 A1 0C CC 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001CC0CA234E0, 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 0x000001CC0CA29440, 16 bytes long.
Data: <ð ¡ Ì > F0 15 A1 0C CC 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001CC0CA115F0, 320 bytes long.
Data: <@”¢ Ì à4¢ Ì > 40 94 A2 0C CC 01 00 00 E0 34 A2 0C CC 01 00 00
{277} normal block at 0x000001CC0CA29800, 16 bytes long.
Data: <à¡¢ Ì > E0 A1 A2 0C CC 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001CC0CA29940, 16 bytes long.
Data: <¸¡¢ Ì > B8 A1 A2 0C CC 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001CC0CA231E0, 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 0x000001CC0CA298A0, 16 bytes long.
Data: < ¡¢ Ì > 90 A1 A2 0C CC 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001CC0CA23480, 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 0x000001CC0CA293F0, 16 bytes long.
Data: <Ø ¢ Ì > D8 A0 A2 0C CC 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001CC0CA291C0, 16 bytes long.
Data: <° ¢ Ì > B0 A0 A2 0C CC 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001CC0CA29D50, 16 bytes long.
Data: <  ¢ Ì > 88 A0 A2 0C CC 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001CC0CA292B0, 16 bytes long.
Data: <` ¢ Ì > 60 A0 A2 0C CC 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001CC0CA29350, 16 bytes long.
Data: <8 ¢ Ì > 38 A0 A2 0C CC 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001CC0CA29D00, 16 bytes long.
Data: <  ¢ Ì > 10 A0 A2 0C CC 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001CC0CA29300, 16 bytes long.
Data: <°}¢ Ì > B0 7D A2 0C CC 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001CC0CA27DB0, 40 bytes long.
Data: < “¢ Ì @î„ Ì > 00 93 A2 0C CC 01 00 00 40 EE 84 0E CC 01 00 00
{263} normal block at 0x000001CC0CA29170, 16 bytes long.
Data: <ðŸ¢ Ì > F0 9F A2 0C CC 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001CC0CA29DF0, 16 bytes long.
Data: <ÈŸ¢ Ì > C8 9F A2 0C CC 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001CC0CA238A0, 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 0x000001CC0CA29850, 16 bytes long.
Data: < Ÿ¢ Ì > A0 9F A2 0C CC 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001CC0CA29FA0, 992 bytes long.
Data: <P ¢ Ì  8¢ Ì > 50 98 A2 0C CC 01 00 00 A0 38 A2 0C CC 01 00 00
{95} normal block at 0x000001CC0CA235A0, 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 0x000001CC0CA1DA80, 16 bytes long.
Data: < {¢ Ì > 80 7B A2 0C CC 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001CC0CA27B80, 40 bytes long.
Data: < Ú¡ Ì  5¢ Ì > 80 DA A1 0C CC 01 00 00 A0 35 A2 0C CC 01 00 00
{72} normal block at 0x000001CC0CA1DFD0, 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 0x000001CC0CA1D490, 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 0x000001CC0CA1E2A0, 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 0x000001CC0CA1E110, 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 0x000001CC0CA1DAD0, 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 0x000001CC0CA1D440, 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 0x000001CC0CA1E2F0, 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 0x000001CC0CA1DD50, 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 0x000001CC0CA1E390, 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 0x000001CC0CA1E340, 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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