Task 38627641
| Name | MCL1_RE_A33_A03_r0_2-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-1-6-RND6834_0 |
| Workunit | 31577529 |
| Created | 24 Apr 2026, 12:41:15 UTC |
| Sent | 24 Apr 2026, 12:42:27 UTC |
| Report deadline | 29 Apr 2026, 12:42:27 UTC |
| Received | 24 Apr 2026, 16:22:52 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 88340 |
| Run time | 2 hours 14 min 31 sec |
| CPU time | 2 hours 8 min 30 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 15,212.01 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 480.85 MB |
| Peak swap size | 6.52 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>
15:07:59 (15488): wrapper (7.9.26016): starting
15:07:59 (15488): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A03_0.pdb
QB_A33_A03_0.xml
QB_A33_A03.inpcrd
QB_A33_A03_input.yaml
QB_A33_A03.pdb
QB_A33_A03.prmtop
QB_A33_A03_sys.xml
run.bat
run.sh
15:08:00 (15488): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:08:00 (15488): 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
17:21:28 (15488): C:/Windows/system32/cmd.exe exited; CPU time 7710.421875
17:21:28 (15488): app exit status: 0x16
17:21:28 (15488): 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: 100528169 bytes.
Dumping objects ->
{3835307} normal block at 0x000001E60772E5F0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835296} normal block at 0x000001E605B55AF0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835285} normal block at 0x000001E605B553F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835274} normal block at 0x000001E605B55460, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835263} normal block at 0x000001E605B55620, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835232} normal block at 0x000001E607776BB0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835221} normal block at 0x000001E60778EEB0, 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) : {3835218} normal block at 0x000001E605B4E7B0, 8 bytes long.
Data: < è æ > 00 00 E8 05 E6 01 00 00
{3834571} normal block at 0x000001E60778F7A0, 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 0x000001E605B4E760, 8 bytes long.
Data: < Ö³ æ > 20 D6 B3 05 E6 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001E605B42500, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001E605B3F180, 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 0x000001E605B56650, 16 bytes long.
Data: <ènµ æ > E8 6E B5 05 E6 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001E605B56880, 16 bytes long.
Data: <Ànµ æ > C0 6E B5 05 E6 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001E605B51C50, 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 0x000001E605B56010, 16 bytes long.
Data: < nµ æ > 98 6E B5 05 E6 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E605B55CA0, 16 bytes long.
Data: <pnµ æ > 70 6E B5 05 E6 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E605B567E0, 16 bytes long.
Data: <Hnµ æ > 48 6E B5 05 E6 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001E605B56510, 16 bytes long.
Data: < nµ æ > 20 6E B5 05 E6 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E605B55700, 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 0x000001E605B55CF0, 16 bytes long.
Data: <8 ´ æ > 38 0F B4 05 E6 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001E605B516B0, 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 0x000001E605B55C50, 16 bytes long.
Data: < ´ æ > 10 0F B4 05 E6 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E605B56B00, 16 bytes long.
Data: <è ´ æ > E8 0E B4 05 E6 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E605B56470, 16 bytes long.
Data: <À ´ æ > C0 0E B4 05 E6 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E605B561F0, 16 bytes long.
Data: < ´ æ > 98 0E B4 05 E6 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E605B564C0, 16 bytes long.
Data: <p ´ æ > 70 0E B4 05 E6 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E605B55C00, 16 bytes long.
Data: <H ´ æ > 48 0E B4 05 E6 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E605B51A70, 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 0x000001E605B56420, 16 bytes long.
Data: < ´ æ > 20 0E B4 05 E6 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E605B40E20, 320 bytes long.
Data: < dµ æ p µ æ > 20 64 B5 05 E6 01 00 00 70 1A B5 05 E6 01 00 00
{274} normal block at 0x000001E605B562E0, 16 bytes long.
Data: < nµ æ > 00 6E B5 05 E6 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E605B56150, 16 bytes long.
Data: <Ømµ æ > D8 6D B5 05 E6 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E605B51E30, 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 0x000001E605B56830, 16 bytes long.
Data: <°mµ æ > B0 6D B5 05 E6 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E605B51650, 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 0x000001E605B56380, 16 bytes long.
Data: <ølµ æ > F8 6C B5 05 E6 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E605B55FC0, 16 bytes long.
Data: <Ðlµ æ > D0 6C B5 05 E6 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E605B561A0, 16 bytes long.
Data: <¨lµ æ > A8 6C B5 05 E6 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E605B55F20, 16 bytes long.
Data: < lµ æ > 80 6C B5 05 E6 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E605B56330, 16 bytes long.
Data: <Xlµ æ > 58 6C B5 05 E6 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E605B563D0, 16 bytes long.
Data: <0lµ æ > 30 6C B5 05 E6 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E605B56790, 16 bytes long.
Data: <°Uµ æ > B0 55 B5 05 E6 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E605B555B0, 40 bytes long.
Data: < gµ æ °kw æ > 90 67 B5 05 E6 01 00 00 B0 6B 77 07 E6 01 00 00
{260} normal block at 0x000001E605B56A60, 16 bytes long.
Data: < lµ æ > 10 6C B5 05 E6 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E605B56290, 16 bytes long.
Data: <èkµ æ > E8 6B B5 05 E6 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001E605B51170, 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 0x000001E605B55ED0, 16 bytes long.
Data: <Àkµ æ > C0 6B B5 05 E6 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001E605B56BC0, 992 bytes long.
Data: <Ð^µ æ p µ æ > D0 5E B5 05 E6 01 00 00 70 11 B5 05 E6 01 00 00
{92} normal block at 0x000001E605B515F0, 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 0x000001E605B4DD10, 16 bytes long.
Data: <@ä³ æ > 40 E4 B3 05 E6 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001E605B3E440, 40 bytes long.
Data: < Ý´ æ ð µ æ > 10 DD B4 05 E6 01 00 00 F0 15 B5 05 E6 01 00 00
{69} normal block at 0x000001E605B4DF90, 16 bytes long.
Data: < êÜ ÷ > 80 EA DC 1E F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001E605B4E6C0, 16 bytes long.
Data: <@éÜ ÷ > 40 E9 DC 1E F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E605B4E670, 16 bytes long.
Data: <øWÙ ÷ > F8 57 D9 1E F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E605B4D860, 16 bytes long.
Data: <ØWÙ ÷ > D8 57 D9 1E F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E605B4E300, 16 bytes long.
Data: <P Ù ÷ > 50 04 D9 1E F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E605B4DCC0, 16 bytes long.
Data: <0 Ù ÷ > 30 04 D9 1E F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E605B4DE00, 16 bytes long.
Data: <à Ù ÷ > E0 02 D9 1E F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E605B4DDB0, 16 bytes long.
Data: < Ù ÷ > 10 04 D9 1E F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001E605B4DA40, 16 bytes long.
Data: <p Ù ÷ > 70 04 D9 1E F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001E605B4E620, 16 bytes long.
Data: < À× ÷ > 18 C0 D7 1E F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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