Task 38645105
| Name | p38_3_A05_A33_r0_5-QUICO_ATM_OpenFF_NAGL_p38_3-5-6-RND2779_0 |
| Workunit | 31590189 |
| Created | 12 May 2026, 20:44:21 UTC |
| Sent | 12 May 2026, 20:44:23 UTC |
| Report deadline | 17 May 2026, 20:44:23 UTC |
| Received | 12 May 2026, 22:43:25 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 619022 |
| Run time | 1 hours 5 min 8 sec |
| CPU time | 58 min 32 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 35,334.17 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 625.17 MB |
| Peak swap size | 6.91 GB |
| Peak disk usage | 4.07 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
14:34:21 (11720): wrapper (7.9.26016): starting
14:34:21 (11720): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A33_0.pdb
QB_A05_A33_0.xml
QB_A05_A33.inpcrd
QB_A05_A33_input.yaml
QB_A05_A33.pdb
QB_A05_A33.prmtop
QB_A05_A33_sys.xml
run.bat
run.sh
14:34:24 (11720): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:34:24 (11720): 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\4\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\4\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\4\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\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\4\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\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
15:42:12 (11720): C:/Windows/system32/cmd.exe exited; CPU time 3512.078125
15:42:12 (11720): app exit status: 0x16
15:42:12 (11720): 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: 48501577 bytes.
Dumping objects ->
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Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835288} normal block at 0x00000177F6004D20, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835277} normal block at 0x00000177F6004770, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835266} normal block at 0x00000177F6004CB0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835235} normal block at 0x00000177F7BBA710, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835224} normal block at 0x00000177F7BCF480, 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) : {3835221} normal block at 0x00000177F5FFAF80, 8 bytes long.
Data: < øõw > 00 00 F8 F5 77 01 00 00
{3834573} normal block at 0x00000177F7BCF7F0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x00000177F5FFAB20, 8 bytes long.
Data: <°²¼÷w > B0 B2 BC F7 77 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000177F60012B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000177F5FF5F50, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x00000177F6005B10, 16 bytes long.
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{289} normal block at 0x00000177F6005430, 16 bytes long.
Data: <Àd öw > C0 64 00 F6 77 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000177F60047E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x00000177F6006010, 16 bytes long.
Data: <øíþõw > F8 ED FE F5 77 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000177F5FFFD60, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x00000177F60061F0, 16 bytes long.
Data: <Ðíþõw > D0 ED FE F5 77 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000177F6005FC0, 16 bytes long.
Data: <¨íþõw > A8 ED FE F5 77 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000177F6006150, 16 bytes long.
Data: < íþõw > 80 ED FE F5 77 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000177F60057F0, 16 bytes long.
Data: <Xíþõw > 58 ED FE F5 77 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000177F6005700, 16 bytes long.
Data: <0íþõw > 30 ED FE F5 77 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000177F60053E0, 16 bytes long.
Data: < íþõw > 08 ED FE F5 77 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000177F5FFF760, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x00000177F60056B0, 16 bytes long.
Data: <àìþõw > E0 EC FE F5 77 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000177F5FEECE0, 320 bytes long.
Data: <°V öw `÷ÿõw > B0 56 00 F6 77 01 00 00 60 F7 FF F5 77 01 00 00
{275} normal block at 0x00000177F6005AC0, 16 bytes long.
Data: < d öw > A0 64 00 F6 77 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000177F6005610, 16 bytes long.
Data: <xd öw > 78 64 00 F6 77 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000177F60002A0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x00000177F60055C0, 16 bytes long.
Data: <Pd öw > 50 64 00 F6 77 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000177F5FFF9A0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x00000177F6005D40, 16 bytes long.
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{269} normal block at 0x00000177F6005390, 16 bytes long.
Data: <pc öw > 70 63 00 F6 77 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000177F6005570, 16 bytes long.
Data: <Hc öw > 48 63 00 F6 77 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000177F6005F70, 16 bytes long.
Data: < c öw > 20 63 00 F6 77 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000177F6005840, 16 bytes long.
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Data: <Ðb öw > D0 62 00 F6 77 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000177F6005F20, 16 bytes long.
Data: < M öw > 90 4D 00 F6 77 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000177F6004D90, 40 bytes long.
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{261} normal block at 0x00000177F6005A20, 16 bytes long.
Data: <°b öw > B0 62 00 F6 77 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000177F6006100, 16 bytes long.
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{259} normal block at 0x00000177F6000360, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x00000177F6005980, 16 bytes long.
Data: <`b öw > 60 62 00 F6 77 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000177F6006260, 992 bytes long.
Data: < Y öw ` öw > 80 59 00 F6 77 01 00 00 60 03 00 F6 77 01 00 00
{93} normal block at 0x00000177F6000540, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x00000177F5FFAF30, 16 bytes long.
Data: <pìþõw > 70 EC FE F5 77 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x00000177F5FEEC70, 40 bytes long.
Data: <0¯ÿõw @ öw > 30 AF FF F5 77 01 00 00 40 05 00 F6 77 01 00 00
{70} normal block at 0x00000177F5FFA3A0, 16 bytes long.
Data: < êÎËö > 80 EA CE CB F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000177F5FFAD50, 16 bytes long.
Data: <@éÎËö > 40 E9 CE CB F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000177F5FFA530, 16 bytes long.
Data: <øWËËö > F8 57 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000177F5FFAC10, 16 bytes long.
Data: <ØWËËö > D8 57 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000177F5FFAD00, 16 bytes long.
Data: <P ËËö > 50 04 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000177F5FFADA0, 16 bytes long.
Data: <0 ËËö > 30 04 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000177F5FFA260, 16 bytes long.
Data: <à ËËö > E0 02 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000177F5FFABC0, 16 bytes long.
Data: < ËËö > 10 04 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000177F5FFAB70, 16 bytes long.
Data: <p ËËö > 70 04 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000177F5FFA8F0, 16 bytes long.
Data: < ÀÉËö > 18 C0 C9 CB F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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