Task 38642137
| Name | tnks2_A18_A12_r0_5-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND0318_5 |
| Workunit | 31585285 |
| Created | 5 May 2026, 4:06:01 UTC |
| Sent | 5 May 2026, 4:06:09 UTC |
| Report deadline | 10 May 2026, 4:06:09 UTC |
| Received | 5 May 2026, 4:13:15 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 618567 |
| Run time | 5 min 48 sec |
| CPU time | 3 min 25 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 8,192.18 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 456.86 MB |
| Peak swap size | 4.99 GB |
| Peak disk usage | 3.28 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
20:40:18 (4032): wrapper (7.9.26016): starting
20:40:19 (4032): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A12_0.pdb
QB_A18_A12_0.xml
QB_A18_A12.inpcrd
QB_A18_A12_input.yaml
QB_A18_A12.pdb
QB_A18_A12.prmtop
QB_A18_A12_sys.xml
run.bat
run.sh
20:40:21 (4032): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:40:21 (4032): 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\12\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\12\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\12\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\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\12\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\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
20:44:22 (4032): C:/Windows/system32/cmd.exe exited; CPU time 205.515625
20:44:22 (4032): app exit status: 0x16
20:44:22 (4032): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 3659223 bytes.
Dumping objects ->
{3835230} normal block at 0x00000191E7F25B80, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835219} normal block at 0x00000191E7F262F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835208} normal block at 0x00000191E7F26210, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835197} normal block at 0x00000191E7F258E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835186} normal block at 0x00000191E7F261A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835155} normal block at 0x00000191E9B1BA10, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835144} normal block at 0x00000191E9C07340, 140 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) : {3835141} normal block at 0x00000191E7EF7C00, 8 bytes long.
Data: < íç‘ > 00 00 ED E7 91 01 00 00
{3834538} normal block at 0x00000191E9C06A50, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833953} normal block at 0x00000191E7EF7200, 8 bytes long.
Data: < KÃé‘ > 80 4B C3 E9 91 01 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000191E7F01320, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000191E7EE6130, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x00000191E7F02680, 16 bytes long.
Data: <X5ðç‘ > 58 35 F0 E7 91 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000191E7F024F0, 16 bytes long.
Data: <05ðç‘ > 30 35 F0 E7 91 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000191E7EFCCB0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x00000191E7F02B80, 16 bytes long.
Data: < 5ðç‘ > 08 35 F0 E7 91 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000191E7F02540, 16 bytes long.
Data: <à4ðç‘ > E0 34 F0 E7 91 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000191E7F024A0, 16 bytes long.
Data: <¸4ðç‘ > B8 34 F0 E7 91 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000191E7F02B30, 16 bytes long.
Data: < 4ðç‘ > 90 34 F0 E7 91 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000191E7EFDD50, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x00000191E7F03080, 16 bytes long.
Data: <øÈîç‘ > F8 C8 EE E7 91 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000191E7EFCC50, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x00000191E7F02590, 16 bytes long.
Data: <ÐÈîç‘ > D0 C8 EE E7 91 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000191E7F02AE0, 16 bytes long.
Data: <¨Èîç‘ > A8 C8 EE E7 91 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000191E7F03030, 16 bytes long.
Data: < Èîç‘ > 80 C8 EE E7 91 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000191E7F02450, 16 bytes long.
Data: <XÈîç‘ > 58 C8 EE E7 91 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000191E7F02A90, 16 bytes long.
Data: <0Èîç‘ > 30 C8 EE E7 91 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000191E7F02400, 16 bytes long.
Data: < Èîç‘ > 08 C8 EE E7 91 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000191E7EFCB90, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x00000191E7F02A40, 16 bytes long.
Data: <àÇîç‘ > E0 C7 EE E7 91 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000191E7EEC7E0, 320 bytes long.
Data: <@*ðç‘ Ëïç‘ > 40 2A F0 E7 91 01 00 00 90 CB EF E7 91 01 00 00
{272} normal block at 0x00000191E7F02FE0, 16 bytes long.
Data: <p4ðç‘ > 70 34 F0 E7 91 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000191E7F029F0, 16 bytes long.
Data: <H4ðç‘ > 48 34 F0 E7 91 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000191E7EFC050, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x00000191E7F02270, 16 bytes long.
Data: < 4ðç‘ > 20 34 F0 E7 91 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000191E7EFC650, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x00000191E7F029A0, 16 bytes long.
Data: <h3ðç‘ > 68 33 F0 E7 91 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000191E7F02F90, 16 bytes long.
Data: <@3ðç‘ > 40 33 F0 E7 91 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000191E7F02860, 16 bytes long.
Data: < 3ðç‘ > 18 33 F0 E7 91 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000191E7F02950, 16 bytes long.
Data: <ð2ðç‘ > F0 32 F0 E7 91 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000191E7F023B0, 16 bytes long.
Data: <È2ðç‘ > C8 32 F0 E7 91 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000191E7F02770, 16 bytes long.
Data: < 2ðç‘ > A0 32 F0 E7 91 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000191E7F031C0, 16 bytes long.
Data: <àÜïç‘ > E0 DC EF E7 91 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000191E7EFDCE0, 40 bytes long.
Data: <À1ðç‘ º±é‘ > C0 31 F0 E7 91 01 00 00 10 BA B1 E9 91 01 00 00
{258} normal block at 0x00000191E7F02900, 16 bytes long.
Data: < 2ðç‘ > 80 32 F0 E7 91 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000191E7F02360, 16 bytes long.
Data: <X2ðç‘ > 58 32 F0 E7 91 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000191E7EFCA70, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x00000191E7F02F40, 16 bytes long.
Data: <02ðç‘ > 30 32 F0 E7 91 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x00000191E7F03230, 992 bytes long.
Data: <@/ðç‘ pÊïç‘ > 40 2F F0 E7 91 01 00 00 70 CA EF E7 91 01 00 00
{90} normal block at 0x00000191E7EFC470, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x00000191E7EF7E30, 16 bytes long.
Data: <@áïç‘ > 40 E1 EF E7 91 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x00000191E7EFE140, 40 bytes long.
Data: <0~ïç‘ pÄïç‘ > 30 7E EF E7 91 01 00 00 70 C4 EF E7 91 01 00 00
{67} normal block at 0x00000191E7EF7D90, 16 bytes long.
Data: < ê Cö > 80 EA 00 43 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000191E7EF78E0, 16 bytes long.
Data: <@é Cö > 40 E9 00 43 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000191E7EF7890, 16 bytes long.
Data: <øWýBö > F8 57 FD 42 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000191E7EF7430, 16 bytes long.
Data: <ØWýBö > D8 57 FD 42 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000191E7EF7BB0, 16 bytes long.
Data: <P ýBö > 50 04 FD 42 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000191E7EF7D40, 16 bytes long.
Data: <0 ýBö > 30 04 FD 42 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000191E7EF79D0, 16 bytes long.
Data: <à ýBö > E0 02 FD 42 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000191E7EF72F0, 16 bytes long.
Data: < ýBö > 10 04 FD 42 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000191E7EF8060, 16 bytes long.
Data: <p ýBö > 70 04 FD 42 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000191E7EF7840, 16 bytes long.
Data: < ÀûBö > 18 C0 FB 42 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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