Task 38625026
| Name | cdk8_A28_A09_r0_2-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND2579_0 |
| Workunit | 31575347 |
| Created | 23 Apr 2026, 8:58:10 UTC |
| Sent | 23 Apr 2026, 8:58:11 UTC |
| Report deadline | 28 Apr 2026, 8:58:11 UTC |
| Received | 23 Apr 2026, 9:06:18 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 645421 |
| Run time | 6 min 34 sec |
| CPU time | 5 min |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 1,392.78 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 736.23 MB |
| Peak swap size | 5.32 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
01:58:38 (20284): wrapper (7.9.26016): starting
01:58:38 (20284): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A09_0.pdb
QB_A28_A09_0.xml
QB_A28_A09.inpcrd
QB_A28_A09_input.yaml
QB_A28_A09.pdb
QB_A28_A09.prmtop
QB_A28_A09_sys.xml
run.bat
run.sh
01:58:40 (20284): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:58:40 (20284): 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\14\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\14\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\14\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\14\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\14\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\14\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
02:03:57 (20284): C:/Windows/system32/cmd.exe exited; CPU time 300.875000
02:03:57 (20284): app exit status: 0x16
02:03:57 (20284): 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: 5397291 bytes.
Dumping objects ->
{3835201} normal block at 0x000001E103CAE190, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835190} normal block at 0x000001E1021A69A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835179} normal block at 0x000001E1021A6D20, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835168} normal block at 0x000001E1021A6930, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835157} normal block at 0x000001E1021A6AF0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835126} normal block at 0x000001E103CFCB80, 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) : {3835113} normal block at 0x000001E10219D000, 8 bytes long.
Data: < b á > 00 00 62 02 E1 01 00 00
{3833961} normal block at 0x000001E10219D460, 8 bytes long.
Data: <°yÕ á > B0 79 D5 03 E1 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001E102190780, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001E1021922D0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000001E1021A71F0, 16 bytes long.
Data: < á > 18 81 1A 02 E1 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001E1021A6E80, 16 bytes long.
Data: <ð á > F0 80 1A 02 E1 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001E1021A1210, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000001E1021A6F70, 16 bytes long.
Data: <È á > C8 80 1A 02 E1 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001E1021A7380, 16 bytes long.
Data: <  á > A0 80 1A 02 E1 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001E1021A7510, 16 bytes long.
Data: <x á > 78 80 1A 02 E1 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E1021A7880, 16 bytes long.
Data: <P á > 50 80 1A 02 E1 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E1021A6770, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000001E1021A7830, 16 bytes long.
Data: <hñ á > 68 F1 18 02 E1 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E1021A11B0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000001E1021A6E30, 16 bytes long.
Data: <@ñ á > 40 F1 18 02 E1 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E1021A7920, 16 bytes long.
Data: < ñ á > 18 F1 18 02 E1 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E1021A7560, 16 bytes long.
Data: <ðð á > F0 F0 18 02 E1 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E1021A6ED0, 16 bytes long.
Data: <Èð á > C8 F0 18 02 E1 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E1021A7420, 16 bytes long.
Data: < ð á > A0 F0 18 02 E1 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E1021A7C40, 16 bytes long.
Data: <xð á > 78 F0 18 02 E1 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E1021A1330, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000001E1021A7150, 16 bytes long.
Data: <Pð á > 50 F0 18 02 E1 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E10218F050, 320 bytes long.
Data: <Pq á 0 á > 50 71 1A 02 E1 01 00 00 30 13 1A 02 E1 01 00 00
{276} normal block at 0x000001E1021A74C0, 16 bytes long.
Data: <0 á > 30 80 1A 02 E1 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E1021A76A0, 16 bytes long.
Data: < á > 08 80 1A 02 E1 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E1021A0910, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000001E1021A7AB0, 16 bytes long.
Data: <à á > E0 7F 1A 02 E1 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E1021A1150, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000001E1021A7330, 16 bytes long.
Data: <( á > 28 7F 1A 02 E1 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E1021A7D30, 16 bytes long.
Data: < á > 00 7F 1A 02 E1 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E1021A7470, 16 bytes long.
Data: <Ø~ á > D8 7E 1A 02 E1 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E1021A7290, 16 bytes long.
Data: <°~ á > B0 7E 1A 02 E1 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E1021A75B0, 16 bytes long.
Data: < ~ á > 88 7E 1A 02 E1 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E1021A7CE0, 16 bytes long.
Data: <`~ á > 60 7E 1A 02 E1 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E1021A6F20, 16 bytes long.
Data: < f á > 90 66 1A 02 E1 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E1021A6690, 40 bytes long.
Data: < o á ËÏ á > 20 6F 1A 02 E1 01 00 00 80 CB CF 03 E1 01 00 00
{262} normal block at 0x000001E1021A7A60, 16 bytes long.
Data: <@~ á > 40 7E 1A 02 E1 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E1021A7100, 16 bytes long.
Data: < ~ á > 18 7E 1A 02 E1 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001E1021A10F0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000001E1021A7060, 16 bytes long.
Data: <ð} á > F0 7D 1A 02 E1 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001E1021A7DF0, 992 bytes long.
Data: <`p á ð á > 60 70 1A 02 E1 01 00 00 F0 10 1A 02 E1 01 00 00
{94} normal block at 0x000001E1021A0850, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000001E10219D370, 16 bytes long.
Data: <pÞ á > 70 DE 18 02 E1 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001E10218DE70, 40 bytes long.
Data: <pÓ á P á > 70 D3 19 02 E1 01 00 00 50 08 1A 02 E1 01 00 00
{71} normal block at 0x000001E10219CF60, 16 bytes long.
Data: < ê‚­÷ > 80 EA 82 AD F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001E10219D4B0, 16 bytes long.
Data: <@é‚­÷ > 40 E9 82 AD F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001E10219DD20, 16 bytes long.
Data: <øW ­÷ > F8 57 7F AD F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001E10219DC30, 16 bytes long.
Data: <ØW ­÷ > D8 57 7F AD F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E10219D280, 16 bytes long.
Data: <P ­÷ > 50 04 7F AD F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E10219D500, 16 bytes long.
Data: <0 ­÷ > 30 04 7F AD F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E10219D730, 16 bytes long.
Data: <à ­÷ > E0 02 7F AD F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E10219D230, 16 bytes long.
Data: < ­÷ > 10 04 7F AD F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E10219DB40, 16 bytes long.
Data: <p ­÷ > 70 04 7F AD F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E10219D820, 16 bytes long.
Data: < À}­÷ > 18 C0 7D AD F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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