Task 38625684
| Name | cdk8_A07_A15_r0_3-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND3125_4 |
| Workunit | 31575191 |
| Created | 23 Apr 2026, 22:39:11 UTC |
| Sent | 23 Apr 2026, 22:39:19 UTC |
| Report deadline | 28 Apr 2026, 22:39:19 UTC |
| Received | 23 Apr 2026, 22:55:06 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 651828 |
| Run time | 4 min 33 sec |
| CPU time | 2 min 54 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 13,498.42 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 734.10 MB |
| Peak swap size | 5.51 GB |
| Peak disk usage | 2.82 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>
18:50:06 (26828): wrapper (7.9.26016): starting
18:50:06 (26828): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A15_0.pdb
QB_A07_A15_0.xml
QB_A07_A15.inpcrd
QB_A07_A15_input.yaml
QB_A07_A15.pdb
QB_A07_A15.prmtop
QB_A07_A15_sys.xml
run.bat
run.sh
18:50:28 (26828): Library/usr/bin/tar.exe exited; CPU time 0.234375
18:50:28 (26828): 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
18:53:50 (26828): C:/Windows/system32/cmd.exe exited; CPU time 174.406250
18:53:50 (26828): app exit status: 0x16
18:53:50 (26828): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 3364687 bytes.
Dumping objects ->
{3835251} normal block at 0x000001C97DE40BC0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835240} normal block at 0x000001C97DE40D10, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835229} normal block at 0x000001C97DE414F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835218} normal block at 0x000001C97DE41640, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835207} normal block at 0x000001C97DE40B50, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835176} normal block at 0x000001C97DEEB220, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835163} normal block at 0x000001C97C2175D0, 8 bytes long.
Data: < Ç}É > 00 00 C7 7D C9 01 00 00
{3833957} normal block at 0x000001C97C217DA0, 8 bytes long.
Data: <Ð ô}É > D0 88 F4 7D C9 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001C97C221160, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001C97C20B090, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000001C97C222C40, 16 bytes long.
Data: <X6"|É > 58 36 22 7C C9 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C97C222290, 16 bytes long.
Data: <06"|É > 30 36 22 7C C9 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C97C21ED70, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000001C97C222790, 16 bytes long.
Data: < 6"|É > 08 36 22 7C C9 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C97C222150, 16 bytes long.
Data: <à5"|É > E0 35 22 7C C9 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C97C222DD0, 16 bytes long.
Data: <¸5"|É > B8 35 22 7C C9 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C97C2225B0, 16 bytes long.
Data: < 5"|É > 90 35 22 7C C9 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C97C21DCA0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000001C97C2226A0, 16 bytes long.
Data: <x] |É > 78 5D 20 7C C9 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C97C21EDD0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000001C97C222830, 16 bytes long.
Data: <P] |É > 50 5D 20 7C C9 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C97C222740, 16 bytes long.
Data: <(] |É > 28 5D 20 7C C9 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C97C2227E0, 16 bytes long.
Data: < ] |É > 00 5D 20 7C C9 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C97C222010, 16 bytes long.
Data: <Ø\ |É > D8 5C 20 7C C9 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C97C222880, 16 bytes long.
Data: <°\ |É > B0 5C 20 7C C9 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C97C222060, 16 bytes long.
Data: < \ |É > 88 5C 20 7C C9 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C97C21E3B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000001C97C222B00, 16 bytes long.
Data: <`\ |É > 60 5C 20 7C C9 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C97C205C60, 320 bytes long.
Data: < +"|É °ã!|É > 00 2B 22 7C C9 01 00 00 B0 E3 21 7C C9 01 00 00
{274} normal block at 0x000001C97C222BF0, 16 bytes long.
Data: <p5"|É > 70 35 22 7C C9 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C97C222D80, 16 bytes long.
Data: <H5"|É > 48 35 22 7C C9 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C97C21E830, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000001C97C222D30, 16 bytes long.
Data: < 5"|É > 20 35 22 7C C9 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C97C21E770, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000001C97C222CE0, 16 bytes long.
Data: <h4"|É > 68 34 22 7C C9 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C97C2226F0, 16 bytes long.
Data: <@4"|É > 40 34 22 7C C9 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C97C2223D0, 16 bytes long.
Data: < 4"|É > 18 34 22 7C C9 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C97C2221A0, 16 bytes long.
Data: <ð3"|É > F0 33 22 7C C9 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C97C2224C0, 16 bytes long.
Data: <È3"|É > C8 33 22 7C C9 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C97C2228D0, 16 bytes long.
Data: < 3"|É > A0 33 22 7C C9 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C97C222C90, 16 bytes long.
Data: < Ù!|É > 90 D9 21 7C C9 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C97C21D990, 40 bytes long.
Data: < ,"|É ²î}É > 90 2C 22 7C C9 01 00 00 20 B2 EE 7D C9 01 00 00
{260} normal block at 0x000001C97C222B50, 16 bytes long.
Data: < 3"|É > 80 33 22 7C C9 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001C97C222EC0, 16 bytes long.
Data: <X3"|É > 58 33 22 7C C9 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001C97C21EA70, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000001C97C222E70, 16 bytes long.
Data: <03"|É > 30 33 22 7C C9 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001C97C223330, 992 bytes long.
Data: <p."|É pê!|É > 70 2E 22 7C C9 01 00 00 70 EA 21 7C C9 01 00 00
{92} normal block at 0x000001C97C21E350, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001C97C2180C0, 16 bytes long.
Data: <ÀÛ!|É > C0 DB 21 7C C9 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001C97C21DBC0, 40 bytes long.
Data: <À !|É Pã!|É > C0 80 21 7C C9 01 00 00 50 E3 21 7C C9 01 00 00
{69} normal block at 0x000001C97C217580, 16 bytes long.
Data: < êcH÷ > 80 EA 63 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C97C217B20, 16 bytes long.
Data: <@écH÷ > 40 E9 63 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C97C217D00, 16 bytes long.
Data: <øW`H÷ > F8 57 60 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C97C217CB0, 16 bytes long.
Data: <ØW`H÷ > D8 57 60 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C97C217B70, 16 bytes long.
Data: <P `H÷ > 50 04 60 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C97C218160, 16 bytes long.
Data: <0 `H÷ > 30 04 60 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C97C2178F0, 16 bytes long.
Data: <à `H÷ > E0 02 60 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C97C217530, 16 bytes long.
Data: < `H÷ > 10 04 60 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001C97C2182A0, 16 bytes long.
Data: <p `H÷ > 70 04 60 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001C97C217A80, 16 bytes long.
Data: < À^H÷ > 18 C0 5E 48 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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