Task 38613877
| Name | MCL1_A26_A28_r0_5-QUICO_ATM_OpenFF_MCL1-1-6-RND9937_0 |
| Workunit | 31566294 |
| Created | 17 Apr 2026, 3:27:45 UTC |
| Sent | 17 Apr 2026, 3:27:53 UTC |
| Report deadline | 22 Apr 2026, 3:27:53 UTC |
| Received | 17 Apr 2026, 11:42:18 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 643393 |
| Run time | 1 hours 42 min 46 sec |
| CPU time | 1 hours 40 min 51 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 44,753.03 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 481.27 MB |
| Peak swap size | 3.60 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
11:58:40 (9268): wrapper (7.9.26016): starting
11:58:40 (9268): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A28_0.pdb
QB_A26_A28_0.xml
QB_A26_A28.inpcrd
QB_A26_A28_input.yaml
QB_A26_A28.pdb
QB_A26_A28.prmtop
QB_A26_A28_sys.xml
run.bat
run.sh
11:58:41 (9268): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:58:41 (9268): 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
13:40:17 (9268): C:/Windows/system32/cmd.exe exited; CPU time 6051.921875
13:40:17 (9268): app exit status: 0x16
13:40:17 (9268): called boinc_finish(195)
0 bytes in 0 Free Blocks.
538 bytes in 8 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: 85774687 bytes.
Dumping objects ->
{3835216} normal block at 0x000001AF60D36A30, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835205} normal block at 0x000001AF60D35DF0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835194} normal block at 0x000001AF60D36170, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835183} normal block at 0x000001AF60D36100, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835172} normal block at 0x000001AF60D35D80, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835141} normal block at 0x000001AF60CD9F30, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835130} normal block at 0x000001AF5F07D480, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {3835127} normal block at 0x000001AF5F076D30, 8 bytes long.
Data: < _¯ > 00 00 04 5F AF 01 00 00
{3834529} normal block at 0x000001AF5F07D890, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833947} normal block at 0x000001AF5F0770F0, 8 bytes long.
Data: <ÐlÓ`¯ > D0 6C D3 60 AF 01 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001AF5F07F140, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001AF5F0801C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{289} normal block at 0x000001AF5F0805E0, 16 bytes long.
Data: <X _¯ > 58 1B 08 5F AF 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001AF5F080A40, 16 bytes long.
Data: <0 _¯ > 30 1B 08 5F AF 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001AF5F079DE0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{286} normal block at 0x000001AF5F0806D0, 16 bytes long.
Data: < _¯ > 08 1B 08 5F AF 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001AF5F0809F0, 16 bytes long.
Data: <à _¯ > E0 1A 08 5F AF 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001AF5F0808B0, 16 bytes long.
Data: <¸ _¯ > B8 1A 08 5F AF 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001AF5F080400, 16 bytes long.
Data: < _¯ > 90 1A 08 5F AF 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001AF5F07B340, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{281} normal block at 0x000001AF5F080D60, 16 bytes long.
Data: <X _¯ > 58 01 08 5F AF 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001AF5F079300, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x000001AF5F0810D0, 16 bytes long.
Data: <0 _¯ > 30 01 08 5F AF 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001AF5F081210, 16 bytes long.
Data: < _¯ > 08 01 08 5F AF 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001AF5F0804A0, 16 bytes long.
Data: <à _¯ > E0 00 08 5F AF 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001AF5F0807C0, 16 bytes long.
Data: <¸ _¯ > B8 00 08 5F AF 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001AF5F080590, 16 bytes long.
Data: < _¯ > 90 00 08 5F AF 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001AF5F080DB0, 16 bytes long.
Data: <h _¯ > 68 00 08 5F AF 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001AF5F0798A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x000001AF5F080900, 16 bytes long.
Data: <@ _¯ > 40 00 08 5F AF 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001AF5F080040, 320 bytes long.
Data: < _¯   _¯ > 00 09 08 5F AF 01 00 00 A0 98 07 5F AF 01 00 00
{269} normal block at 0x000001AF5F0809A0, 16 bytes long.
Data: <p _¯ > 70 1A 08 5F AF 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001AF5F080B30, 16 bytes long.
Data: <H _¯ > 48 1A 08 5F AF 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001AF5F079AE0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{266} normal block at 0x000001AF5F081030, 16 bytes long.
Data: < _¯ > 20 1A 08 5F AF 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001AF5F0795A0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{264} normal block at 0x000001AF5F080810, 16 bytes long.
Data: <h _¯ > 68 19 08 5F AF 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001AF5F080C70, 16 bytes long.
Data: <@ _¯ > 40 19 08 5F AF 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001AF5F0802C0, 16 bytes long.
Data: < _¯ > 18 19 08 5F AF 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001AF5F081170, 16 bytes long.
Data: <ð _¯ > F0 18 08 5F AF 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001AF5F080D10, 16 bytes long.
Data: <È _¯ > C8 18 08 5F AF 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001AF5F080860, 16 bytes long.
Data: <  _¯ > A0 18 08 5F AF 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001AF5F080680, 16 bytes long.
Data: <à® _¯ > E0 AE 07 5F AF 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001AF5F07AEE0, 40 bytes long.
Data: < _¯ 0ŸÍ`¯ > 80 06 08 5F AF 01 00 00 30 9F CD 60 AF 01 00 00
{255} normal block at 0x000001AF5F080F90, 16 bytes long.
Data: < _¯ > 80 18 08 5F AF 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001AF5F080950, 16 bytes long.
Data: <X _¯ > 58 18 08 5F AF 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001AF5F079A80, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x000001AF5F080FE0, 16 bytes long.
Data: <0 _¯ > 30 18 08 5F AF 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001AF5F081830, 992 bytes long.
Data: <à _¯ š _¯ > E0 0F 08 5F AF 01 00 00 80 9A 07 5F AF 01 00 00
{87} normal block at 0x000001AF5F0791E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x000001AF5F076D80, 16 bytes long.
Data: < ° _¯ > A0 B0 07 5F AF 01 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000001AF5F07B0A0, 40 bytes long.
Data: < m _¯ à‘ _¯ > 80 6D 07 5F AF 01 00 00 E0 91 07 5F AF 01 00 00
{64} normal block at 0x000001AF5F0769C0, 16 bytes long.
Data: < êÚ ÷ > 80 EA DA A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001AF5F076CE0, 16 bytes long.
Data: <@éÚ ÷ > 40 E9 DA A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001AF5F077000, 16 bytes long.
Data: <øW× ÷ > F8 57 D7 A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001AF5F076C90, 16 bytes long.
Data: <ØW× ÷ > D8 57 D7 A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001AF5F076BF0, 16 bytes long.
Data: <P × ÷ > 50 04 D7 A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001AF5F076FB0, 16 bytes long.
Data: <0 × ÷ > 30 04 D7 A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001AF5F0771E0, 16 bytes long.
Data: <à × ÷ > E0 02 D7 A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001AF5F076920, 16 bytes long.
Data: < × ÷ > 10 04 D7 A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001AF5F0763D0, 16 bytes long.
Data: <p × ÷ > 70 04 D7 A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001AF5F0762E0, 16 bytes long.
Data: < ÀÕ ÷ > 18 C0 D5 A0 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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