Task 38618252
| Name | MCL1_A34_A29_r0_5-QUICO_ATM_OpenFF_MCL1-1-6-RND9904_1 |
| Workunit | 31561843 |
| Created | 18 Apr 2026, 11:14:30 UTC |
| Sent | 18 Apr 2026, 11:14:41 UTC |
| Report deadline | 23 Apr 2026, 11:14:41 UTC |
| Received | 18 Apr 2026, 18:28:58 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 198644 |
| Run time | 4 hours 19 min 5 sec |
| CPU time | 4 hours 19 min 5 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 44,610.77 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 481.83 MB |
| Peak swap size | 12.63 GB |
| Peak disk usage | 2.90 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>
07:13:23 (5840): wrapper (7.9.26016): starting
07:13:23 (5840): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A29_0.pdb
QB_A34_A29_0.xml
QB_A34_A29.inpcrd
QB_A34_A29_input.yaml
QB_A34_A29.pdb
QB_A34_A29.prmtop
QB_A34_A29_sys.xml
run.bat
run.sh
07:13:24 (5840): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:13:24 (5840): 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
11:27:35 (5840): C:/Windows/system32/cmd.exe exited; CPU time 15545.359375
11:27:35 (5840): app exit status: 0x16
11:27:35 (5840): 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: 188905129 bytes.
Dumping objects ->
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{3835303} normal block at 0x0000021CC1D54900, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835292} normal block at 0x0000021CC1D54350, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835281} normal block at 0x0000021CC1D54740, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835270} normal block at 0x0000021CC1D54A50, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835239} normal block at 0x0000021CC3B977B0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835228} normal block at 0x0000021CC3BADDF0, 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) : {3835225} normal block at 0x0000021CC1D4CB60, 8 bytes long.
Data: < ÎÁ > 00 00 CE C1 1C 02 00 00
{3834574} normal block at 0x0000021CC3BAE9A0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833957} normal block at 0x0000021CC1D4D1A0, 8 bytes long.
Data: < êâÁ > 10 EA E2 C1 1C 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000021CC1D41390, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000021CC1D3E300, 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 0x0000021CC1D556E0, 16 bytes long.
Data: <HbÕÁ > 48 62 D5 C1 1C 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000021CC1D55640, 16 bytes long.
Data: < bÕÁ > 20 62 D5 C1 1C 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000021CC1D51270, 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 0x0000021CC1D55960, 16 bytes long.
Data: <øaÕÁ > F8 61 D5 C1 1C 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000021CC1D55BE0, 16 bytes long.
Data: <ÐaÕÁ > D0 61 D5 C1 1C 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000021CC1D54FB0, 16 bytes long.
Data: <¨aÕÁ > A8 61 D5 C1 1C 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000021CC1D55B90, 16 bytes long.
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{287} normal block at 0x0000021CC1D544A0, 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 0x0000021CC1D552D0, 16 bytes long.
Data: <X ÔÁ > 58 12 D4 C1 1C 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000021CC1D50D90, 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 0x0000021CC1D555F0, 16 bytes long.
Data: <0 ÔÁ > 30 12 D4 C1 1C 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000021CC1D55550, 16 bytes long.
Data: < ÔÁ > 08 12 D4 C1 1C 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000021CC1D550F0, 16 bytes long.
Data: <à ÔÁ > E0 11 D4 C1 1C 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000021CC1D55AF0, 16 bytes long.
Data: <¸ ÔÁ > B8 11 D4 C1 1C 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000021CC1D55DC0, 16 bytes long.
Data: < ÔÁ > 90 11 D4 C1 1C 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000021CC1D54F60, 16 bytes long.
Data: <h ÔÁ > 68 11 D4 C1 1C 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000021CC1D508B0, 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 0x0000021CC1D55370, 16 bytes long.
Data: <@ ÔÁ > 40 11 D4 C1 1C 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000021CC1D41140, 320 bytes long.
Data: <pSÕÁ ° ÕÁ > 70 53 D5 C1 1C 02 00 00 B0 08 D5 C1 1C 02 00 00
{274} normal block at 0x0000021CC1D55690, 16 bytes long.
Data: <`aÕÁ > 60 61 D5 C1 1C 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000021CC1D55870, 16 bytes long.
Data: <8aÕÁ > 38 61 D5 C1 1C 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000021CC1D50670, 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 0x0000021CC1D554B0, 16 bytes long.
Data: < aÕÁ > 10 61 D5 C1 1C 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000021CC1D50E50, 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 0x0000021CC1D55280, 16 bytes long.
Data: <X`ÕÁ > 58 60 D5 C1 1C 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000021CC1D555A0, 16 bytes long.
Data: <0`ÕÁ > 30 60 D5 C1 1C 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000021CC1D55500, 16 bytes long.
Data: < `ÕÁ > 08 60 D5 C1 1C 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000021CC1D55190, 16 bytes long.
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{265} normal block at 0x0000021CC1D55050, 16 bytes long.
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{264} normal block at 0x0000021CC1D55B40, 16 bytes long.
Data: < _ÕÁ > 90 5F D5 C1 1C 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000021CC1D55AA0, 16 bytes long.
Data: <pIÕÁ > 70 49 D5 C1 1C 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000021CC1D54970, 40 bytes long.
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{260} normal block at 0x0000021CC1D55A00, 16 bytes long.
Data: <p_ÕÁ > 70 5F D5 C1 1C 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000021CC1D55A50, 16 bytes long.
Data: <H_ÕÁ > 48 5F D5 C1 1C 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000021CC1D50FD0, 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 0x0000021CC1D55460, 16 bytes long.
Data: < _ÕÁ > 20 5F D5 C1 1C 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000021CC1D55F20, 992 bytes long.
Data: <`TÕÁ Ð ÕÁ > 60 54 D5 C1 1C 02 00 00 D0 0F D5 C1 1C 02 00 00
{92} normal block at 0x0000021CC1D51090, 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 0x0000021CC1D4D830, 16 bytes long.
Data: <°GÕÁ > B0 47 D5 C1 1C 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x0000021CC1D547B0, 40 bytes long.
Data: <0ØÔÁ ÕÁ > 30 D8 D4 C1 1C 02 00 00 90 10 D5 C1 1C 02 00 00
{69} normal block at 0x0000021CC1D4D380, 16 bytes long.
Data: < êWÒ÷ > 80 EA 57 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000021CC1D4D790, 16 bytes long.
Data: <@éWÒ÷ > 40 E9 57 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000021CC1D4D740, 16 bytes long.
Data: <øWTÒ÷ > F8 57 54 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000021CC1D4D4C0, 16 bytes long.
Data: <ØWTÒ÷ > D8 57 54 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000021CC1D4D470, 16 bytes long.
Data: <P TÒ÷ > 50 04 54 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000021CC1D4D240, 16 bytes long.
Data: <0 TÒ÷ > 30 04 54 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000021CC1D4D9C0, 16 bytes long.
Data: <à TÒ÷ > E0 02 54 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000021CC1D4D1F0, 16 bytes long.
Data: < TÒ÷ > 10 04 54 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000021CC1D4D290, 16 bytes long.
Data: <p TÒ÷ > 70 04 54 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000021CC1D4D2E0, 16 bytes long.
Data: < ÀRÒ÷ > 18 C0 52 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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