Task 38596046
| Name | TYK2_A06_A07_r0_2-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND0148_0 |
| Workunit | 31552142 |
| Created | 24 Mar 2026, 11:00:17 UTC |
| Sent | 24 Mar 2026, 11:00:22 UTC |
| Report deadline | 29 Mar 2026, 11:00:22 UTC |
| Received | 24 Mar 2026, 11:04:20 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 645421 |
| Run time | 2 min 13 sec |
| CPU time | 27 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 1,392.73 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 533.66 MB |
| Peak swap size | 5.05 GB |
| Peak disk usage | 3.72 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>
04:01:26 (16884): wrapper (7.9.26016): starting
04:01:26 (16884): 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
04:01:28 (16884): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:01:28 (16884): 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\12\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\12\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\12\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\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\12\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\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
04:02:18 (16884): C:/Windows/system32/cmd.exe exited; CPU time 27.062500
04:02:18 (16884): app exit status: 0x16
04:02:18 (16884): 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: 929517 bytes.
Dumping objects ->
{3835197} normal block at 0x000001C68DB480F0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835186} normal block at 0x000001C68DB48080, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835175} normal block at 0x000001C68DB47FA0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835164} normal block at 0x000001C68DB47F30, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835153} normal block at 0x000001C68DB482B0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835122} normal block at 0x000001C68F8196A0, 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) : {3835109} normal block at 0x000001C68DB3E540, 8 bytes long.
Data: < ŽÆ > 00 00 0D 8E C6 01 00 00
{3833957} normal block at 0x000001C68DB3E4F0, 8 bytes long.
Data: < m‡ Æ > 10 6D 87 8F C6 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001C68DB364D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001C68DB344A0, 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 0x000001C68DB48F50, 16 bytes long.
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{293} normal block at 0x000001C68DB49950, 16 bytes long.
Data: < ž´ Æ > 00 9E B4 8D C6 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C68DB43E60, 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 0x000001C68DB48C30, 16 bytes long.
Data: <Ø ´ Æ > D8 9D B4 8D C6 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C68DB48C80, 16 bytes long.
Data: <° ´ Æ > B0 9D B4 8D C6 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C68DB48B90, 16 bytes long.
Data: < ´ Æ > 88 9D B4 8D C6 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C68DB490E0, 16 bytes long.
Data: <` ´ Æ > 60 9D B4 8D C6 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C68DB48400, 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 0x000001C68DB49180, 16 bytes long.
Data: <¨ï² Æ > A8 EF B2 8D C6 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C68DB44460, 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 0x000001C68DB49A40, 16 bytes long.
Data: < ï² Æ > 80 EF B2 8D C6 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C68DB49040, 16 bytes long.
Data: <Xï² Æ > 58 EF B2 8D C6 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C68DB48BE0, 16 bytes long.
Data: <0ï² Æ > 30 EF B2 8D C6 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C68DB495E0, 16 bytes long.
Data: < ï² Æ > 08 EF B2 8D C6 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C68DB499A0, 16 bytes long.
Data: <àî² Æ > E0 EE B2 8D C6 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C68DB49310, 16 bytes long.
Data: <¸î² Æ > B8 EE B2 8D C6 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C68DB44820, 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 0x000001C68DB496D0, 16 bytes long.
Data: < î² Æ > 90 EE B2 8D C6 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C68DB2EE90, 320 bytes long.
Data: <Ж´ Æ H´ Æ > D0 96 B4 8D C6 01 00 00 20 48 B4 8D C6 01 00 00
{274} normal block at 0x000001C68DB49900, 16 bytes long.
Data: <@ ´ Æ > 40 9D B4 8D C6 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C68DB49630, 16 bytes long.
Data: < ´ Æ > 18 9D B4 8D C6 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C68DB43EC0, 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 0x000001C68DB494A0, 16 bytes long.
Data: <ðœ´ Æ > F0 9C B4 8D C6 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C68DB445E0, 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 0x000001C68DB49590, 16 bytes long.
Data: <8œ´ Æ > 38 9C B4 8D C6 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C68DB498B0, 16 bytes long.
Data: < œ´ Æ > 10 9C B4 8D C6 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C68DB48F00, 16 bytes long.
Data: <è›´ Æ > E8 9B B4 8D C6 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C68DB48EB0, 16 bytes long.
Data: <À›´ Æ > C0 9B B4 8D C6 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C68DB49680, 16 bytes long.
Data: < ›´ Æ > 98 9B B4 8D C6 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C68DB49720, 16 bytes long.
Data: <p›´ Æ > 70 9B B4 8D C6 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C68DB48FF0, 16 bytes long.
Data: < ƒ´ Æ > 90 83 B4 8D C6 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C68DB48390, 40 bytes long.
Data: <ð ´ Æ  – Æ > F0 8F B4 8D C6 01 00 00 A0 96 81 8F C6 01 00 00
{260} normal block at 0x000001C68DB49450, 16 bytes long.
Data: <P›´ Æ > 50 9B B4 8D C6 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001C68DB49540, 16 bytes long.
Data: <(›´ Æ > 28 9B B4 8D C6 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001C68DB44B80, 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 0x000001C68DB48DC0, 16 bytes long.
Data: < ›´ Æ > 00 9B B4 8D C6 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001C68DB49B00, 992 bytes long.
Data: <À ´ Æ K´ Æ > C0 8D B4 8D C6 01 00 00 80 4B B4 8D C6 01 00 00
{92} normal block at 0x000001C68DB44100, 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 0x000001C68DB3D820, 16 bytes long.
Data: <` ´ Æ > 60 81 B4 8D C6 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001C68DB48160, 40 bytes long.
Data: < س Æ A´ Æ > 20 D8 B3 8D C6 01 00 00 00 41 B4 8D C6 01 00 00
{69} normal block at 0x000001C68DB3E450, 16 bytes long.
Data: < ê øö > 80 EA 1E F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C68DB3E4A0, 16 bytes long.
Data: <@é øö > 40 E9 1E F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C68DB3DFA0, 16 bytes long.
Data: <øW øö > F8 57 1B F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C68DB3E590, 16 bytes long.
Data: <ØW øö > D8 57 1B F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C68DB3DF50, 16 bytes long.
Data: <P øö > 50 04 1B F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C68DB3DB90, 16 bytes long.
Data: <0 øö > 30 04 1B F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C68DB3E630, 16 bytes long.
Data: <à øö > E0 02 1B F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C68DB3E720, 16 bytes long.
Data: < øö > 10 04 1B F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001C68DB3DC30, 16 bytes long.
Data: <p øö > 70 04 1B F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001C68DB3DB40, 16 bytes long.
Data: < À øö > 18 C0 19 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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