Task 38618021
| Name | CDK2_A06_A01_r0_5-QUICO_ATM_OpenFF_CDK2-1-6-RND5108_0 |
| Workunit | 31569581 |
| Created | 18 Apr 2026, 9:14:18 UTC |
| Sent | 18 Apr 2026, 9:14:26 UTC |
| Report deadline | 23 Apr 2026, 9:14:26 UTC |
| Received | 19 Apr 2026, 5:06:10 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 525469 |
| Run time | 6 hours 21 min 24 sec |
| CPU time | 6 hours 21 min 24 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 8,882.16 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 766.03 MB |
| Peak swap size | 6.90 GB |
| Peak disk usage | 3.12 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>
15:51:59 (56596): wrapper (7.9.26016): starting
15:51:59 (56596): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A01_0.pdb
QB_A06_A01_0.xml
QB_A06_A01.inpcrd
QB_A06_A01_input.yaml
QB_A06_A01.pdb
QB_A06_A01.prmtop
QB_A06_A01_sys.xml
run.bat
run.sh
15:52:00 (56596): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:52:00 (56596): 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
22:04:49 (56596): C:/Windows/system32/cmd.exe exited; CPU time 22884.500000
22:04:49 (56596): app exit status: 0x16
22:04:49 (56596): 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: 426673605 bytes.
Dumping objects ->
{3835452} normal block at 0x000001ABF8EB5110, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835441} normal block at 0x000001ABF8EB50A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835430} normal block at 0x000001ABF8EB57A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835419} normal block at 0x000001ABF8EB56C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835408} normal block at 0x000001ABF8EB5650, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835377} normal block at 0x000001ABFAB474B0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835366} normal block at 0x000001ABFAB5F870, 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) : {3835363} normal block at 0x000001ABF8EAE230, 8 bytes long.
Data: < ãø« > 00 00 E3 F8 AB 01 00 00
{3834643} normal block at 0x000001ABFAB5ED70, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833951} normal block at 0x000001ABF8EADD30, 8 bytes long.
Data: <0Qºú« > 30 51 BA FA AB 01 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001ABF8EA10E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001ABF8EA2440, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x000001ABF8EB6020, 16 bytes long.
Data: < oëø« > 98 6F EB F8 AB 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001ABF8EB6A70, 16 bytes long.
Data: <poëø« > 70 6F EB F8 AB 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001ABF8EAFB80, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x000001ABF8EB5DF0, 16 bytes long.
Data: <Hoëø« > 48 6F EB F8 AB 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001ABF8EB5DA0, 16 bytes long.
Data: < oëø« > 20 6F EB F8 AB 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001ABF8EB6340, 16 bytes long.
Data: <ønëø« > F8 6E EB F8 AB 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001ABF8EB5FD0, 16 bytes long.
Data: <Ðnëø« > D0 6E EB F8 AB 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001ABF8EB51F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x000001ABF8EB5E90, 16 bytes long.
Data: < ôéø« > 88 F4 E9 F8 AB 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001ABF8EB0240, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x000001ABF8EB6A20, 16 bytes long.
Data: <`ôéø« > 60 F4 E9 F8 AB 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001ABF8EB6AC0, 16 bytes long.
Data: <8ôéø« > 38 F4 E9 F8 AB 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001ABF8EB6570, 16 bytes long.
Data: < ôéø« > 10 F4 E9 F8 AB 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001ABF8EB66B0, 16 bytes long.
Data: <èóéø« > E8 F3 E9 F8 AB 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001ABF8EB5D00, 16 bytes long.
Data: <Àóéø« > C0 F3 E9 F8 AB 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001ABF8EB6930, 16 bytes long.
Data: < óéø« > 98 F3 E9 F8 AB 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001ABF8EB04E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x000001ABF8EB5CB0, 16 bytes long.
Data: <póéø« > 70 F3 E9 F8 AB 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001ABF8E9F370, 320 bytes long.
Data: <°\ëø« à ëø« > B0 5C EB F8 AB 01 00 00 E0 04 EB F8 AB 01 00 00
{271} normal block at 0x000001ABF8EB64D0, 16 bytes long.
Data: <°nëø« > B0 6E EB F8 AB 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001ABF8EB62F0, 16 bytes long.
Data: < nëø« > 88 6E EB F8 AB 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001ABF8EAFE80, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x000001ABF8EB69D0, 16 bytes long.
Data: <`nëø« > 60 6E EB F8 AB 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001ABF8EAF760, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x000001ABF8EB6200, 16 bytes long.
Data: <¨mëø« > A8 6D EB F8 AB 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001ABF8EB6C00, 16 bytes long.
Data: < mëø« > 80 6D EB F8 AB 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001ABF8EB5F80, 16 bytes long.
Data: <Xmëø« > 58 6D EB F8 AB 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001ABF8EB62A0, 16 bytes long.
Data: <0mëø« > 30 6D EB F8 AB 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001ABF8EB5F30, 16 bytes long.
Data: < mëø« > 08 6D EB F8 AB 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001ABF8EB68E0, 16 bytes long.
Data: <àlëø« > E0 6C EB F8 AB 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001ABF8EB6BB0, 16 bytes long.
Data: < Qëø« > 80 51 EB F8 AB 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001ABF8EB5180, 40 bytes long.
Data: <°këø« °t´ú« > B0 6B EB F8 AB 01 00 00 B0 74 B4 FA AB 01 00 00
{257} normal block at 0x000001ABF8EB6660, 16 bytes long.
Data: <Àlëø« > C0 6C EB F8 AB 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001ABF8EB63E0, 16 bytes long.
Data: < lëø« > 98 6C EB F8 AB 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001ABF8EB0540, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x000001ABF8EB6980, 16 bytes long.
Data: <plëø« > 70 6C EB F8 AB 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001ABF8EB6C70, 992 bytes long.
Data: < iëø« @ ëø« > 80 69 EB F8 AB 01 00 00 40 05 EB F8 AB 01 00 00
{89} normal block at 0x000001ABF8EB0300, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x000001ABF8EAD920, 16 bytes long.
Data: < áéø« > 20 E1 E9 F8 AB 01 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001ABF8E9E120, 40 bytes long.
Data: < Ùêø« ëø« > 20 D9 EA F8 AB 01 00 00 00 03 EB F8 AB 01 00 00
{66} normal block at 0x000001ABF8EADE70, 16 bytes long.
Data: < ê]g÷ > 80 EA 5D 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001ABF8EAD510, 16 bytes long.
Data: <@é]g÷ > 40 E9 5D 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001ABF8EAE000, 16 bytes long.
Data: <øWZg÷ > F8 57 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001ABF8EAE0F0, 16 bytes long.
Data: <ØWZg÷ > D8 57 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001ABF8EAE190, 16 bytes long.
Data: <P Zg÷ > 50 04 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001ABF8EADFB0, 16 bytes long.
Data: <0 Zg÷ > 30 04 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001ABF8EADCE0, 16 bytes long.
Data: <à Zg÷ > E0 02 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001ABF8EAD4C0, 16 bytes long.
Data: < Zg÷ > 10 04 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001ABF8EAD880, 16 bytes long.
Data: <p Zg÷ > 70 04 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001ABF8EAD8D0, 16 bytes long.
Data: < ÀXg÷ > 18 C0 58 67 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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