Task 38632018
| Name | cdk8_A16_A31_r0_5-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND9456_6 |
| Workunit | 31577310 |
| Created | 26 Apr 2026, 6:26:57 UTC |
| Sent | 26 Apr 2026, 6:27:02 UTC |
| Report deadline | 1 May 2026, 6:27:02 UTC |
| Received | 26 Apr 2026, 6:52:03 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 630626 |
| Run time | 19 min 39 sec |
| CPU time | 19 min 39 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 40,330.21 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 781.86 MB |
| Peak swap size | 5.62 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>
02:27:54 (30932): wrapper (7.9.26016): starting
02:27:54 (30932): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A31_0.pdb
QB_A16_A31_0.xml
QB_A16_A31.inpcrd
QB_A16_A31_input.yaml
QB_A16_A31.pdb
QB_A16_A31.prmtop
QB_A16_A31_sys.xml
run.bat
run.sh
02:27:55 (30932): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:27:55 (30932): 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\3\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\3\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\3\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\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\3\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\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
02:50:20 (30932): C:/Windows/system32/cmd.exe exited; CPU time 1179.500000
02:50:20 (30932): app exit status: 0x16
02:50:20 (30932): 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: 29166987 bytes.
Dumping objects ->
{3835560} normal block at 0x00000255CFC55070, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835549} normal block at 0x00000255CFC55150, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835538} normal block at 0x00000255CFC54F20, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835527} normal block at 0x00000255CFC555B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835516} normal block at 0x00000255CFC55000, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835485} normal block at 0x00000255D19566A0, 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) : {3835472} normal block at 0x00000255CFC4DB50, 8 bytes long.
Data: < ÐU > 00 00 0B D0 55 02 00 00
{3833945} normal block at 0x00000255CFC4DBA0, 8 bytes long.
Data: < ÙÃÏU > 10 D9 C3 CF 55 02 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x00000255CFC416D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000255CFC41EE0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{288} normal block at 0x00000255CFC56490, 16 bytes long.
Data: < nÅÏU > 18 6E C5 CF 55 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000255CFC563F0, 16 bytes long.
Data: <ðmÅÏU > F0 6D C5 CF 55 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000255CFC4FFB0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{285} normal block at 0x00000255CFC56260, 16 bytes long.
Data: <ÈmÅÏU > C8 6D C5 CF 55 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000255CFC56080, 16 bytes long.
Data: < mÅÏU > A0 6D C5 CF 55 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000255CFC55E50, 16 bytes long.
Data: <xmÅÏU > 78 6D C5 CF 55 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000255CFC55EA0, 16 bytes long.
Data: <PmÅÏU > 50 6D C5 CF 55 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000255CFC550E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x00000255CFC55FE0, 16 bytes long.
Data: <8ôÃÏU > 38 F4 C3 CF 55 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000255CFC50490, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x00000255CFC56210, 16 bytes long.
Data: < ôÃÏU > 10 F4 C3 CF 55 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000255CFC561C0, 16 bytes long.
Data: <èóÃÏU > E8 F3 C3 CF 55 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000255CFC56440, 16 bytes long.
Data: <ÀóÃÏU > C0 F3 C3 CF 55 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000255CFC568A0, 16 bytes long.
Data: < óÃÏU > 98 F3 C3 CF 55 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000255CFC56800, 16 bytes long.
Data: <póÃÏU > 70 F3 C3 CF 55 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000255CFC55D60, 16 bytes long.
Data: <HóÃÏU > 48 F3 C3 CF 55 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000255CFC50550, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{270} normal block at 0x00000255CFC564E0, 16 bytes long.
Data: < óÃÏU > 20 F3 C3 CF 55 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000255CFC3F320, 320 bytes long.
Data: <àdÅÏU P ÅÏU > E0 64 C5 CF 55 02 00 00 50 05 C5 CF 55 02 00 00
{268} normal block at 0x00000255CFC565D0, 16 bytes long.
Data: <0mÅÏU > 30 6D C5 CF 55 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000255CFC56170, 16 bytes long.
Data: < mÅÏU > 08 6D C5 CF 55 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000255CFC4FB30, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{265} normal block at 0x00000255CFC56350, 16 bytes long.
Data: <àlÅÏU > E0 6C C5 CF 55 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000255CFC503D0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x00000255CFC56710, 16 bytes long.
Data: <(lÅÏU > 28 6C C5 CF 55 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000255CFC567B0, 16 bytes long.
Data: < lÅÏU > 00 6C C5 CF 55 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000255CFC56300, 16 bytes long.
Data: <ØkÅÏU > D8 6B C5 CF 55 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000255CFC56120, 16 bytes long.
Data: <°kÅÏU > B0 6B C5 CF 55 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000255CFC56030, 16 bytes long.
Data: < kÅÏU > 88 6B C5 CF 55 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000255CFC55BD0, 16 bytes long.
Data: <`kÅÏU > 60 6B C5 CF 55 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000255CFC56760, 16 bytes long.
Data: <0RÅÏU > 30 52 C5 CF 55 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000255CFC55230, 40 bytes long.
Data: <`gÅÏU  f•ÑU > 60 67 C5 CF 55 02 00 00 A0 66 95 D1 55 02 00 00
{254} normal block at 0x00000255CFC55CC0, 16 bytes long.
Data: <@kÅÏU > 40 6B C5 CF 55 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x00000255CFC56580, 16 bytes long.
Data: < kÅÏU > 18 6B C5 CF 55 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x00000255CFC502B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x00000255CFC562B0, 16 bytes long.
Data: <ðjÅÏU > F0 6A C5 CF 55 02 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x00000255CFC56AF0, 992 bytes long.
Data: <°bÅÏU ° ÅÏU > B0 62 C5 CF 55 02 00 00 B0 02 C5 CF 55 02 00 00
{86} normal block at 0x00000255CFC50010, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x00000255CFC4E0F0, 16 bytes long.
Data: <ð ÅÏU > F0 0E C5 CF 55 02 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x00000255CFC50EF0, 40 bytes long.
Data: <ðàÄÏU ÅÏU > F0 E0 C4 CF 55 02 00 00 10 00 C5 CF 55 02 00 00
{63} normal block at 0x00000255CFC4D4C0, 16 bytes long.
Data: < êU„÷ > 80 EA 55 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000255CFC4E0A0, 16 bytes long.
Data: <@éU„÷ > 40 E9 55 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000255CFC4DA10, 16 bytes long.
Data: <øWR„÷ > F8 57 52 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000255CFC4D970, 16 bytes long.
Data: <ØWR„÷ > D8 57 52 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000255CFC4DAB0, 16 bytes long.
Data: <P R„÷ > 50 04 52 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000255CFC4E280, 16 bytes long.
Data: <0 R„÷ > 30 04 52 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000255CFC4DF60, 16 bytes long.
Data: <à R„÷ > E0 02 52 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x00000255CFC4DBF0, 16 bytes long.
Data: < R„÷ > 10 04 52 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x00000255CFC4D6A0, 16 bytes long.
Data: <p R„÷ > 70 04 52 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x00000255CFC4E190, 16 bytes long.
Data: < ÀP„÷ > 18 C0 50 84 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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