Task 38603325
| Name | MCL1_A26_A08_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1-4-6-RND7687_0 |
| Workunit | 31557609 |
| Created | 10 Apr 2026, 16:18:21 UTC |
| Sent | 10 Apr 2026, 16:18:27 UTC |
| Report deadline | 15 Apr 2026, 16:18:27 UTC |
| Received | 10 Apr 2026, 20:07:11 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 593616 |
| Run time | 30 min 28 sec |
| CPU time | 29 min 22 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,505.83 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 452.59 MB |
| Peak swap size | 6.53 GB |
| Peak disk usage | 2.89 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
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(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
04:36:01 (135460): wrapper (7.9.26016): starting
04:36:01 (135460): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
04:36:02 (135460): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:36:02 (135460): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
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WARNING: The script pyaml.exe is installed in 'D:\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 'D:\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 "D:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\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 "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\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
05:05:24 (135460): C:/Windows/system32/cmd.exe exited; CPU time 1762.453125
05:05:24 (135460): app exit status: 0x16
05:05:24 (135460): 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: 32999363 bytes.
Dumping objects ->
{3835325} normal block at 0x000001DCD4DA1020, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835314} normal block at 0x000001DCD4DA0AE0, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835303} normal block at 0x000001DCD4DA13A0, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835292} normal block at 0x000001DCD4DA08B0, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835281} normal block at 0x000001DCD4DA0A70, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{3835250} normal block at 0x000001DCD4E965A0, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835237} normal block at 0x000001DCD2F6E500, 8 bytes long.
Data: < ÒÜ > 00 00 F4 D2 DC 01 00 00
{3834073} normal block at 0x000001DCD2F6DF10, 8 bytes long.
Data: < Ý ÒÜ > 90 DD F5 D2 DC 01 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001DCD2F61460, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001DCD2F62870, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{300} normal block at 0x000001DCD2F76550, 16 bytes long.
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{299} normal block at 0x000001DCD2F769B0, 16 bytes long.
Data: < u ÒÜ > 90 75 F7 D2 DC 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001DCD2F706E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{297} normal block at 0x000001DCD2F766E0, 16 bytes long.
Data: <hu ÒÜ > 68 75 F7 D2 DC 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001DCD2F76730, 16 bytes long.
Data: <@u ÒÜ > 40 75 F7 D2 DC 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001DCD2F76DC0, 16 bytes long.
Data: < u ÒÜ > 18 75 F7 D2 DC 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001DCD2F771D0, 16 bytes long.
Data: < t ÒÜ > F0 74 F7 D2 DC 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001DCD2F72530, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{292} normal block at 0x000001DCD2F770E0, 16 bytes long.
Data: <( ÒÜ > 28 0E F6 D2 DC 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001DCD2F70320, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x000001DCD2F76910, 16 bytes long.
Data: < ÒÜ > 00 0E F6 D2 DC 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001DCD2F76B90, 16 bytes long.
Data: <Ø ÒÜ > D8 0D F6 D2 DC 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001DCD2F77180, 16 bytes long.
Data: <° ÒÜ > B0 0D F6 D2 DC 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001DCD2F77040, 16 bytes long.
Data: < ÒÜ > 88 0D F6 D2 DC 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001DCD2F76870, 16 bytes long.
Data: <` ÒÜ > 60 0D F6 D2 DC 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001DCD2F76500, 16 bytes long.
Data: <8 ÒÜ > 38 0D F6 D2 DC 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001DCD2F70B00, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x000001DCD2F76690, 16 bytes long.
Data: < ÒÜ > 10 0D F6 D2 DC 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001DCD2F60D10, 320 bytes long.
Data: < f ÒÜ ÒÜ > 90 66 F7 D2 DC 01 00 00 00 0B F7 D2 DC 01 00 00
{280} normal block at 0x000001DCD2F76820, 16 bytes long.
Data: <Ðt ÒÜ > D0 74 F7 D2 DC 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001DCD2F77130, 16 bytes long.
Data: <¨t ÒÜ > A8 74 F7 D2 DC 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001DCD2F70500, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x000001DCD2F76E60, 16 bytes long.
Data: < t ÒÜ > 80 74 F7 D2 DC 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001DCD2F70FE0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{275} normal block at 0x000001DCD2F767D0, 16 bytes long.
Data: <Ès ÒÜ > C8 73 F7 D2 DC 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001DCD2F764B0, 16 bytes long.
Data: < s ÒÜ > A0 73 F7 D2 DC 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001DCD2F76E10, 16 bytes long.
Data: <xs ÒÜ > 78 73 F7 D2 DC 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001DCD2F76960, 16 bytes long.
Data: <Ps ÒÜ > 50 73 F7 D2 DC 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001DCD2F76F50, 16 bytes long.
Data: <(s ÒÜ > 28 73 F7 D2 DC 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001DCD2F76460, 16 bytes long.
Data: < s ÒÜ > 00 73 F7 D2 DC 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001DCD2F76B40, 16 bytes long.
Data: <@! ÒÜ > 40 21 F7 D2 DC 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001DCD2F72140, 40 bytes long.
Data: <@k ÒÜ e ÔÜ > 40 6B F7 D2 DC 01 00 00 A0 65 E9 D4 DC 01 00 00
{266} normal block at 0x000001DCD2F76AF0, 16 bytes long.
Data: < r ÒÜ > E0 72 F7 D2 DC 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001DCD2F76410, 16 bytes long.
Data: <¸r ÒÜ > B8 72 F7 D2 DC 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001DCD2F70F20, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{263} normal block at 0x000001DCD2F763C0, 16 bytes long.
Data: < r ÒÜ > 90 72 F7 D2 DC 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001DCD2F77290, 992 bytes long.
Data: <Àc ÒÜ ÒÜ > C0 63 F7 D2 DC 01 00 00 20 0F F7 D2 DC 01 00 00
{98} normal block at 0x000001DCD2F70C20, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x000001DCD2F6E0A0, 16 bytes long.
Data: < & ÒÜ > F0 26 F7 D2 DC 01 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x000001DCD2F726F0, 40 bytes long.
Data: < ÒÜ ÒÜ > A0 E0 F6 D2 DC 01 00 00 20 0C F7 D2 DC 01 00 00
{73} normal block at 0x000001DCD2F6E1E0, 16 bytes long.
Data: < > 80 EA 0D 05 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001DCD2F6E000, 16 bytes long.
Data: <@ > 40 E9 0D 05 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001DCD2F6E780, 16 bytes long.
Data: < W > F8 57 0A 05 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001DCD2F6EA00, 16 bytes long.
Data: <ØW > D8 57 0A 05 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001DCD2F6E140, 16 bytes long.
Data: <P > 50 04 0A 05 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001DCD2F6E6E0, 16 bytes long.
Data: <0 > 30 04 0A 05 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001DCD2F6E320, 16 bytes long.
Data: < > E0 02 0A 05 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001DCD2F6E960, 16 bytes long.
Data: < > 10 04 0A 05 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001DCD2F6DE70, 16 bytes long.
Data: <p > 70 04 0A 05 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001DCD2F6DE20, 16 bytes long.
Data: < À > 18 C0 08 05 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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