Task 38596211
| Name | TYK2_A09_A05_r0_1-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND8786_1 |
| Workunit | 31552171 |
| Created | 24 Mar 2026, 11:13:18 UTC |
| Sent | 24 Mar 2026, 11:13:22 UTC |
| Report deadline | 29 Mar 2026, 11:13:22 UTC |
| Received | 24 Mar 2026, 11:20:36 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648183 |
| Run time | 1 min 42 sec |
| CPU time | 40 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 22,863.35 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 568.42 MB |
| Peak swap size | 6.63 GB |
| Peak disk usage | 1.42 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>
07:17:39 (187240): wrapper (7.9.26016): starting
07:17:39 (187240): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A05_0.pdb
QB_A09_A05_0.xml
QB_A09_A05.inpcrd
QB_A09_A05_input.yaml
QB_A09_A05.pdb
QB_A09_A05.prmtop
QB_A09_A05_sys.xml
run.bat
run.sh
07:17:40 (187240): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:17:40 (187240): 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\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 'C:\ProgramData\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 "C:\ProgramData\BOINC\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\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
07:18:55 (187240): C:/Windows/system32/cmd.exe exited; CPU time 40.906250
07:18:55 (187240): app exit status: 0x16
07:18:55 (187240): 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: 1146261 bytes.
Dumping objects ->
{3835184} normal block at 0x00000187793E8380, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835173} normal block at 0x00000187793E7890, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835162} normal block at 0x00000187793E7E40, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835151} normal block at 0x0000018777640520, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835140} normal block at 0x00000187776404B0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835109} normal block at 0x00000187793F5C20, 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) : {3835096} normal block at 0x000001877763D2D0, 8 bytes long.
Data: < ®w‡ > 00 00 AE 77 87 01 00 00
{3833957} normal block at 0x000001877763D230, 8 bytes long.
Data: < Öbw‡ > 90 D6 62 77 87 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000018777630A80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000018777631C00, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x0000018777646200, 16 bytes long.
Data: <¨idw‡ > A8 69 64 77 87 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000187776461B0, 16 bytes long.
Data: < idw‡ > 80 69 64 77 87 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000018777641210, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x0000018777646160, 16 bytes long.
Data: <Xidw‡ > 58 69 64 77 87 01 00 00 00 00 00 00 00 00 00 00
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Data: <0idw‡ > 30 69 64 77 87 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000187776458A0, 16 bytes long.
Data: < idw‡ > 08 69 64 77 87 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000018777645C60, 16 bytes long.
Data: <àhdw‡ > E0 68 64 77 87 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000018777640130, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x0000018777645B70, 16 bytes long.
Data: <èñbw‡ > E8 F1 62 77 87 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000018777641630, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x0000018777646520, 16 bytes long.
Data: <Àñbw‡ > C0 F1 62 77 87 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000187776457B0, 16 bytes long.
Data: < ñbw‡ > 98 F1 62 77 87 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000018777646110, 16 bytes long.
Data: <pñbw‡ > 70 F1 62 77 87 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000018777645C10, 16 bytes long.
Data: <Hñbw‡ > 48 F1 62 77 87 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000018777646340, 16 bytes long.
Data: < ñbw‡ > 20 F1 62 77 87 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000187776462F0, 16 bytes long.
Data: <øðbw‡ > F8 F0 62 77 87 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000018777640D90, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x00000187776464D0, 16 bytes long.
Data: <Ððbw‡ > D0 F0 62 77 87 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001877762F0D0, 320 bytes long.
Data: <Ðddw‡ dw‡ > D0 64 64 77 87 01 00 00 90 0D 64 77 87 01 00 00
{274} normal block at 0x00000187776465C0, 16 bytes long.
Data: <Àhdw‡ > C0 68 64 77 87 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000018777646390, 16 bytes long.
Data: < hdw‡ > 98 68 64 77 87 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000018777640F70, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x00000187776463E0, 16 bytes long.
Data: <phdw‡ > 70 68 64 77 87 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000187776414B0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x0000018777645D50, 16 bytes long.
Data: <¸gdw‡ > B8 67 64 77 87 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000187776460C0, 16 bytes long.
Data: < gdw‡ > 90 67 64 77 87 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000018777645B20, 16 bytes long.
Data: <hgdw‡ > 68 67 64 77 87 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000018777645990, 16 bytes long.
Data: <@gdw‡ > 40 67 64 77 87 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000018777645940, 16 bytes long.
Data: < gdw‡ > 18 67 64 77 87 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000018777645BC0, 16 bytes long.
Data: <ðfdw‡ > F0 66 64 77 87 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000018777645AD0, 16 bytes long.
Data: <0 dw‡ > 30 08 64 77 87 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000018777640830, 40 bytes long.
Data: <ÐZdw‡ \?y‡ > D0 5A 64 77 87 01 00 00 20 5C 3F 79 87 01 00 00
{260} normal block at 0x0000018777646570, 16 bytes long.
Data: <Ðfdw‡ > D0 66 64 77 87 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000018777645710, 16 bytes long.
Data: <¨fdw‡ > A8 66 64 77 87 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000187776410F0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x00000187776459E0, 16 bytes long.
Data: < fdw‡ > 80 66 64 77 87 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000018777646680, 992 bytes long.
Data: <àYdw‡ ð dw‡ > E0 59 64 77 87 01 00 00 F0 10 64 77 87 01 00 00
{92} normal block at 0x00000187776416F0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001877763D820, 16 bytes long.
Data: < dw‡ > 80 02 64 77 87 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x0000018777640280, 40 bytes long.
Data: < Øcw‡ ð dw‡ > 20 D8 63 77 87 01 00 00 F0 16 64 77 87 01 00 00
{69} normal block at 0x000001877763D460, 16 bytes long.
Data: < ê¶Íö > 80 EA B6 CD F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001877763DBE0, 16 bytes long.
Data: <@é¶Íö > 40 E9 B6 CD F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001877763CFB0, 16 bytes long.
Data: <øW³Íö > F8 57 B3 CD F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001877763D280, 16 bytes long.
Data: <ØW³Íö > D8 57 B3 CD F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001877763DF00, 16 bytes long.
Data: <P ³Íö > 50 04 B3 CD F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001877763DA50, 16 bytes long.
Data: <0 ³Íö > 30 04 B3 CD F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001877763DB40, 16 bytes long.
Data: <à ³Íö > E0 02 B3 CD F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001877763DEB0, 16 bytes long.
Data: < ³Íö > 10 04 B3 CD F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001877763D000, 16 bytes long.
Data: <p ³Íö > 70 04 B3 CD F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001877763D780, 16 bytes long.
Data: < À±Íö > 18 C0 B1 CD F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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