Task 38610758
| Name | MCL1_A28_A25_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1-3-6-RND8670_1 |
| Workunit | 31562228 |
| Created | 15 Apr 2026, 12:45:37 UTC |
| Sent | 15 Apr 2026, 12:45:48 UTC |
| Report deadline | 20 Apr 2026, 12:45:48 UTC |
| Received | 15 Apr 2026, 13:38:59 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 590389 |
| Run time | 47 min 4 sec |
| CPU time | 38 min 14 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 22,591.98 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 431.89 MB |
| Peak swap size | 4.98 GB |
| Peak disk usage | 2.89 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
08:50:51 (11756): wrapper (7.9.26016): starting
08:50:51 (11756): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A25_0.pdb
QB_A28_A25_0.xml
QB_A28_A25.inpcrd
QB_A28_A25_input.yaml
QB_A28_A25.pdb
QB_A28_A25.prmtop
QB_A28_A25_sys.xml
run.bat
run.sh
08:50:53 (11756): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:50:53 (11756): 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\Boinc2\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\Boinc2\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\Boinc2\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\Boinc2\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\Boinc2\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\Boinc2\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\Boinc2\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\Boinc2\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\Boinc2\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\Boinc2\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\Boinc2\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
09:36:53 (11756): C:/Windows/system32/cmd.exe exited; CPU time 2294.453125
09:36:53 (11756): app exit status: 0x16
09:36:53 (11756): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 31577293 bytes.
Dumping objects ->
{3835306} normal block at 0x000001A6BB038230, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835295} normal block at 0x000001A6BB038A10, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835284} normal block at 0x000001A6BB038850, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835273} normal block at 0x000001A6BB0384D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835262} normal block at 0x000001A6BB038C40, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835231} normal block at 0x000001A6BAFDB180, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835220} normal block at 0x000001A6BB03C640, 102 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) : {3835217} normal block at 0x000001A6B9407AB0, 8 bytes long.
Data: < =¹¦ > 00 00 3D B9 A6 01 00 00
{3834566} normal block at 0x000001A6BB03D140, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833949} normal block at 0x000001A6B9407CE0, 8 bytes long.
Data: <` »¦ > 60 14 08 BB A6 01 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001A6B9410EB0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001A6B93FAE30, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x000001A6B94122B0, 16 bytes long.
Data: <8FA¹¦ > 38 46 41 B9 A6 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001A6B9412170, 16 bytes long.
Data: < FA¹¦ > 10 46 41 B9 A6 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001A6B940D7B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x000001A6B9412530, 16 bytes long.
Data: <èEA¹¦ > E8 45 41 B9 A6 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001A6B94120D0, 16 bytes long.
Data: <ÀEA¹¦ > C0 45 41 B9 A6 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001A6B9412940, 16 bytes long.
Data: < EA¹¦ > 98 45 41 B9 A6 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001A6B9412670, 16 bytes long.
Data: <pEA¹¦ > 70 45 41 B9 A6 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001A6B940C3A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x000001A6B94128F0, 16 bytes long.
Data: <ØÊ?¹¦ > D8 CA 3F B9 A6 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001A6B940DC90, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x000001A6B9412260, 16 bytes long.
Data: <°Ê?¹¦ > B0 CA 3F B9 A6 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001A6B9412030, 16 bytes long.
Data: < Ê?¹¦ > 88 CA 3F B9 A6 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001A6B9412B70, 16 bytes long.
Data: <`Ê?¹¦ > 60 CA 3F B9 A6 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001A6B94128A0, 16 bytes long.
Data: <8Ê?¹¦ > 38 CA 3F B9 A6 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001A6B94124E0, 16 bytes long.
Data: < Ê?¹¦ > 10 CA 3F B9 A6 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001A6B9412850, 16 bytes long.
Data: <èÉ?¹¦ > E8 C9 3F B9 A6 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001A6B940DC30, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x000001A6B9412210, 16 bytes long.
Data: <ÀÉ?¹¦ > C0 C9 3F B9 A6 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001A6B93FC9C0, 320 bytes long.
Data: < "A¹¦ 0Ü@¹¦ > 10 22 41 B9 A6 01 00 00 30 DC 40 B9 A6 01 00 00
{270} normal block at 0x000001A6B9412120, 16 bytes long.
Data: <PEA¹¦ > 50 45 41 B9 A6 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001A6B9412490, 16 bytes long.
Data: <(EA¹¦ > 28 45 41 B9 A6 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001A6B940D690, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x000001A6B9412990, 16 bytes long.
Data: < EA¹¦ > 00 45 41 B9 A6 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001A6B940D630, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x000001A6B9412440, 16 bytes long.
Data: <HDA¹¦ > 48 44 41 B9 A6 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001A6B9412BC0, 16 bytes long.
Data: < DA¹¦ > 20 44 41 B9 A6 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001A6B94121C0, 16 bytes long.
Data: <øCA¹¦ > F8 43 41 B9 A6 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001A6B9412800, 16 bytes long.
Data: <ÐCA¹¦ > D0 43 41 B9 A6 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001A6B94123F0, 16 bytes long.
Data: <¨CA¹¦ > A8 43 41 B9 A6 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001A6B9412D50, 16 bytes long.
Data: < CA¹¦ > 80 43 41 B9 A6 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001A6B9411FE0, 16 bytes long.
Data: <@¿@¹¦ > 40 BF 40 B9 A6 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001A6B940BF40, 40 bytes long.
Data: <à A¹¦ ±ýº¦ > E0 1F 41 B9 A6 01 00 00 80 B1 FD BA A6 01 00 00
{256} normal block at 0x000001A6B94123A0, 16 bytes long.
Data: <`CA¹¦ > 60 43 41 B9 A6 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001A6B9412580, 16 bytes long.
Data: <8CA¹¦ > 38 43 41 B9 A6 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001A6B940E0B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x000001A6B9412D00, 16 bytes long.
Data: < CA¹¦ > 10 43 41 B9 A6 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001A6B9414310, 992 bytes long.
Data: < -A¹¦ °à@¹¦ > 00 2D 41 B9 A6 01 00 00 B0 E0 40 B9 A6 01 00 00
{88} normal block at 0x000001A6B940D5D0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x000001A6B94076F0, 16 bytes long.
Data: <ÐÅ@¹¦ > D0 C5 40 B9 A6 01 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000001A6B940C5D0, 40 bytes long.
Data: <ðv@¹¦ ÐÕ@¹¦ > F0 76 40 B9 A6 01 00 00 D0 D5 40 B9 A6 01 00 00
{65} normal block at 0x000001A6B9407A60, 16 bytes long.
Data: < êÑ ö > 80 EA D1 10 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001A6B9407650, 16 bytes long.
Data: <@éÑ ö > 40 E9 D1 10 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001A6B94079C0, 16 bytes long.
Data: <øWÎ ö > F8 57 CE 10 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001A6B9407E20, 16 bytes long.
Data: <ØWÎ ö > D8 57 CE 10 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001A6B9407BF0, 16 bytes long.
Data: <P Î ö > 50 04 CE 10 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001A6B9407970, 16 bytes long.
Data: <0 Î ö > 30 04 CE 10 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001A6B9407920, 16 bytes long.
Data: <à Î ö > E0 02 CE 10 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001A6B94078D0, 16 bytes long.
Data: < Î ö > 10 04 CE 10 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001A6B9407600, 16 bytes long.
Data: <p Î ö > 70 04 CE 10 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001A6B9407C40, 16 bytes long.
Data: < ÀÌ ö > 18 C0 CC 10 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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