Task 38619299
| Name | p38_2_A17_A08_r0_4-QUICO_ATM_GAFF2_NAGL_p38_2-0-6-RND7526_1 |
| Workunit | 31567697 |
| Created | 18 Apr 2026, 20:37:26 UTC |
| Sent | 18 Apr 2026, 20:37:28 UTC |
| Report deadline | 23 Apr 2026, 20:37:28 UTC |
| Received | 19 Apr 2026, 2:26:16 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 506550 |
| Run time | 2 hours 43 min 47 sec |
| CPU time | 2 hours 43 min 47 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 83,073.64 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 710.71 MB |
| Peak swap size | 13.17 GB |
| Peak disk usage | 3.00 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
16:42:31 (15216): wrapper (7.9.26016): starting
16:42:31 (15216): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A08_0.pdb
QB_A17_A08_0.xml
QB_A17_A08.inpcrd
QB_A17_A08_input.yaml
QB_A17_A08.pdb
QB_A17_A08.prmtop
QB_A17_A08_sys.xml
run.bat
run.sh
16:42:32 (15216): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:42:32 (15216): 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
19:24:35 (15216): C:/Windows/system32/cmd.exe exited; CPU time 9827.281250
19:24:35 (15216): app exit status: 0x16
19:24:35 (15216): called boinc_finish(195)
0 bytes in 0 Free Blocks.
566 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: 126700213 bytes.
Dumping objects ->
{3835320} normal block at 0x00000217FAEA4EE0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835309} normal block at 0x00000217FAEA44D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835298} normal block at 0x00000217FAEA51F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835287} normal block at 0x00000217F9085180, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835276} normal block at 0x00000217F9085110, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835245} normal block at 0x00000217FAE479B0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835234} normal block at 0x00000217F90AA400, 155 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) : {3835231} normal block at 0x00000217F907E050, 8 bytes long.
Data: < [ù > 00 00 5B F9 17 02 00 00
{3834583} normal block at 0x00000217F90AA4E0, 155 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x00000217F907DAB0, 8 bytes long.
Data: < ëÕú > 80 EB D5 FA 17 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000217F9071320, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000217F9071DB0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x00000217F9086430, 16 bytes long.
Data: <8k ù > 38 6B 08 F9 17 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000217F9086390, 16 bytes long.
Data: < k ù > 10 6B 08 F9 17 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000217F9081500, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x00000217F9085850, 16 bytes long.
Data: <èj ù > E8 6A 08 F9 17 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000217F9086340, 16 bytes long.
Data: <Àj ù > C0 6A 08 F9 17 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000217F90867A0, 16 bytes long.
Data: < j ù > 98 6A 08 F9 17 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000217F90862A0, 16 bytes long.
Data: <pj ù > 70 6A 08 F9 17 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000217F9085260, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x00000217F9086070, 16 bytes long.
Data: < ó ù > 08 F3 06 F9 17 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000217F9081020, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x00000217F90859E0, 16 bytes long.
Data: <àò ù > E0 F2 06 F9 17 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000217F9085990, 16 bytes long.
Data: <¸ò ù > B8 F2 06 F9 17 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000217F90858F0, 16 bytes long.
Data: < ò ù > 90 F2 06 F9 17 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000217F9085E90, 16 bytes long.
Data: <hò ù > 68 F2 06 F9 17 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000217F9086250, 16 bytes long.
Data: <@ò ù > 40 F2 06 F9 17 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000217F9085AD0, 16 bytes long.
Data: < ò ù > 18 F2 06 F9 17 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000217F9081560, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x00000217F9086610, 16 bytes long.
Data: <ðñ ù > F0 F1 06 F9 17 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000217F906F1F0, 320 bytes long.
Data: < f ù ` ù > 10 66 08 F9 17 02 00 00 60 15 08 F9 17 02 00 00
{275} normal block at 0x00000217F9086480, 16 bytes long.
Data: <Pj ù > 50 6A 08 F9 17 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000217F90865C0, 16 bytes long.
Data: <(j ù > 28 6A 08 F9 17 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000217F90817A0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x00000217F9086200, 16 bytes long.
Data: < j ù > 00 6A 08 F9 17 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000217F9081920, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x00000217F90862F0, 16 bytes long.
Data: <Hi ù > 48 69 08 F9 17 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000217F90861B0, 16 bytes long.
Data: < i ù > 20 69 08 F9 17 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000217F9085E40, 16 bytes long.
Data: <øh ù > F8 68 08 F9 17 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000217F9085C10, 16 bytes long.
Data: <Ðh ù > D0 68 08 F9 17 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000217F9086020, 16 bytes long.
Data: <¨h ù > A8 68 08 F9 17 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000217F9086570, 16 bytes long.
Data: < h ù > 80 68 08 F9 17 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000217F9085FD0, 16 bytes long.
Data: < M ù > 20 4D 08 F9 17 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000217F9084D20, 40 bytes long.
Data: <Ð_ ù °yäú > D0 5F 08 F9 17 02 00 00 B0 79 E4 FA 17 02 00 00
{261} normal block at 0x00000217F9086160, 16 bytes long.
Data: <`h ù > 60 68 08 F9 17 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000217F9085F80, 16 bytes long.
Data: <8h ù > 38 68 08 F9 17 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000217F9081C20, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x00000217F9085D00, 16 bytes long.
Data: < h ù > 10 68 08 F9 17 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000217F9086810, 992 bytes long.
Data: < ] ù ù > 00 5D 08 F9 17 02 00 00 20 1C 08 F9 17 02 00 00
{93} normal block at 0x00000217F90814A0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x00000217F907D1F0, 16 bytes long.
Data: <°L ù > B0 4C 08 F9 17 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x00000217F9084CB0, 40 bytes long.
Data: <ðÑ ù   ù > F0 D1 07 F9 17 02 00 00 A0 14 08 F9 17 02 00 00
{70} normal block at 0x00000217F907D5B0, 16 bytes long.
Data: < êã‡÷ > 80 EA E3 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000217F907DC40, 16 bytes long.
Data: <@éã‡÷ > 40 E9 E3 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000217F907D880, 16 bytes long.
Data: <øWà‡÷ > F8 57 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000217F907D740, 16 bytes long.
Data: <ØWà‡÷ > D8 57 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000217F907D290, 16 bytes long.
Data: <P à‡÷ > 50 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000217F907D830, 16 bytes long.
Data: <0 à‡÷ > 30 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000217F907D330, 16 bytes long.
Data: <à à‡÷ > E0 02 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000217F907D560, 16 bytes long.
Data: < à‡÷ > 10 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000217F907D650, 16 bytes long.
Data: <p à‡÷ > 70 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000217F907D470, 16 bytes long.
Data: < ÀÞ‡÷ > 18 C0 DE 87 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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