Task 38612672
| Name | MCL1_A09_A40_r0_3-QUICO_ATM_OpenFF_MCL1-5-6-RND0923_0 |
| Workunit | 31565254 |
| Created | 16 Apr 2026, 10:20:46 UTC |
| Sent | 16 Apr 2026, 10:20:51 UTC |
| Report deadline | 21 Apr 2026, 10:20:51 UTC |
| Received | 16 Apr 2026, 15:07:57 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 618582 |
| Run time | 24 min 45 sec |
| CPU time | 22 min 16 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 83,073.52 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 478.52 MB |
| Peak swap size | 12.81 GB |
| Peak disk usage | 2.89 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
07:42:24 (18644): wrapper (7.9.26016): starting
07:42:24 (18644): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A40_0.pdb
QB_A09_A40_0.xml
QB_A09_A40.inpcrd
QB_A09_A40_input.yaml
QB_A09_A40.pdb
QB_A09_A40.prmtop
QB_A09_A40_sys.xml
run.bat
run.sh
07:42:25 (18644): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:42:25 (18644): 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
08:06:12 (18644): C:/Windows/system32/cmd.exe exited; CPU time 1336.093750
08:06:12 (18644): app exit status: 0x16
08:06:12 (18644): called boinc_finish(195)
0 bytes in 0 Free Blocks.
566 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: 18175323 bytes.
Dumping objects ->
{3835322} normal block at 0x000002073E5B3EE0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835311} normal block at 0x000002073E5B4180, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835300} normal block at 0x000002073E5B4030, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835289} normal block at 0x000002073C8F5620, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835278} normal block at 0x000002073C8F54D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835247} normal block at 0x000002073E5254D0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835236} normal block at 0x000002073E450810, 155 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) : {3835233} normal block at 0x000002073C8ED640, 8 bytes long.
Data: < †< > 00 00 86 3C 07 02 00 00
{3834585} normal block at 0x000002073E450490, 155 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833961} normal block at 0x000002073C8ED0A0, 8 bytes long.
Data: < × < > 80 D7 8D 3C 07 02 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002073C8E08F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002073C8E2200, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000002073C8F6630, 16 bytes long.
Data: < j < > 18 6A 8F 3C 07 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002073C8F6220, 16 bytes long.
Data: <ði < > F0 69 8F 3C 07 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002073C8F13F0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000002073C8F5D20, 16 bytes long.
Data: <Èi < > C8 69 8F 3C 07 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002073C8F58C0, 16 bytes long.
Data: < i < > A0 69 8F 3C 07 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002073C8F5F00, 16 bytes long.
Data: <xi < > 78 69 8F 3C 07 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002073C8F5CD0, 16 bytes long.
Data: <Pi < > 50 69 8F 3C 07 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002073C8F4F20, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000002073C8F5B40, 16 bytes long.
Data: <Øò < > D8 F2 8D 3C 07 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002073C8F0D90, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000002073C8F61D0, 16 bytes long.
Data: <°ò < > B0 F2 8D 3C 07 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002073C8F6590, 16 bytes long.
Data: < ò < > 88 F2 8D 3C 07 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002073C8F6540, 16 bytes long.
Data: <`ò < > 60 F2 8D 3C 07 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002073C8F64F0, 16 bytes long.
Data: <8ò < > 38 F2 8D 3C 07 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002073C8F5C80, 16 bytes long.
Data: < ò < > 10 F2 8D 3C 07 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002073C8F5AF0, 16 bytes long.
Data: <èñ < > E8 F1 8D 3C 07 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002073C8F1150, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000002073C8F6180, 16 bytes long.
Data: <Àñ < > C0 F1 8D 3C 07 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002073C8DF1C0, 320 bytes long.
Data: < a < P < > 80 61 8F 3C 07 02 00 00 50 11 8F 3C 07 02 00 00
{276} normal block at 0x000002073C8F6450, 16 bytes long.
Data: <0i < > 30 69 8F 3C 07 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002073C8F63B0, 16 bytes long.
Data: < i < > 08 69 8F 3C 07 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002073C8F1870, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000002073C8F6360, 16 bytes long.
Data: <àh < > E0 68 8F 3C 07 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002073C8F0CD0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000002073C8F6130, 16 bytes long.
Data: <(h < > 28 68 8F 3C 07 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002073C8F6310, 16 bytes long.
Data: < h < > 00 68 8F 3C 07 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002073C8F5960, 16 bytes long.
Data: <Øg < > D8 67 8F 3C 07 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002073C8F60E0, 16 bytes long.
Data: <°g < > B0 67 8F 3C 07 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002073C8F5DC0, 16 bytes long.
Data: < g < > 88 67 8F 3C 07 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002073C8F62C0, 16 bytes long.
Data: <`g < > 60 67 8F 3C 07 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002073C8F6090, 16 bytes long.
Data: < P < > 00 50 8F 3C 07 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002073C8F5000, 40 bytes long.
Data: < ` < ÐTR> > 90 60 8F 3C 07 02 00 00 D0 54 52 3E 07 02 00 00
{262} normal block at 0x000002073C8F5A50, 16 bytes long.
Data: <@g < > 40 67 8F 3C 07 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002073C8F6400, 16 bytes long.
Data: < g < > 18 67 8F 3C 07 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002073C8F10F0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000002073C8F5820, 16 bytes long.
Data: <ðf < > F0 66 8F 3C 07 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002073C8F66F0, 992 bytes long.
Data: < X < ð < > 20 58 8F 3C 07 02 00 00 F0 10 8F 3C 07 02 00 00
{94} normal block at 0x000002073C8F16F0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000002073C8EDD70, 16 bytes long.
Data: < S < > 10 53 8F 3C 07 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000002073C8F5310, 40 bytes long.
Data: <pÝŽ< ð < > 70 DD 8E 3C 07 02 00 00 F0 16 8F 3C 07 02 00 00
{71} normal block at 0x000002073C8ED410, 16 bytes long.
Data: < ê ö > 80 EA 81 1F F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002073C8ED870, 16 bytes long.
Data: <@é ö > 40 E9 81 1F F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002073C8ED190, 16 bytes long.
Data: <øW~ ö > F8 57 7E 1F F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002073C8EDB90, 16 bytes long.
Data: <ØW~ ö > D8 57 7E 1F F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002073C8EDB40, 16 bytes long.
Data: <P ~ ö > 50 04 7E 1F F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002073C8EDC80, 16 bytes long.
Data: <0 ~ ö > 30 04 7E 1F F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002073C8ED460, 16 bytes long.
Data: <à ~ ö > E0 02 7E 1F F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002073C8ED2D0, 16 bytes long.
Data: < ~ ö > 10 04 7E 1F F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002073C8ED6E0, 16 bytes long.
Data: <p ~ ö > 70 04 7E 1F F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002073C8ED820, 16 bytes long.
Data: < À| ö > 18 C0 7C 1F F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra