Task 38596999
| Name | MCL1_A14_A04_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1-0-6-RND8488_0 |
| Workunit | 31552917 |
| Created | 8 Apr 2026, 7:38:49 UTC |
| Sent | 8 Apr 2026, 7:48:39 UTC |
| Report deadline | 13 Apr 2026, 7:48:39 UTC |
| Received | 9 Apr 2026, 22:10:14 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 623367 |
| Run time | 16 hours 21 min 6 sec |
| CPU time | 15 hours 22 min 30 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 12,067.73 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 463.66 MB |
| Peak swap size | 6.50 GB |
| Peak disk usage | 3.06 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>
20:02:32 (51060): wrapper (7.9.26016): starting
20:02:32 (51060): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A04_0.pdb
QB_A14_A04_0.xml
QB_A14_A04.inpcrd
QB_A14_A04_input.yaml
QB_A14_A04.pdb
QB_A14_A04.prmtop
QB_A14_A04_sys.xml
run.bat
run.sh
20:02:42 (51060): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:02:42 (51060): 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\7\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\7\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835512} normal block at 0x00000206A90DD830, 8 bytes long.
Data: < K > 00 00 4B A9 06 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x00000206A91BEB70, 1080 bytes long.
Data: <8 > 38 BC 00 00 CD CD CD CD F4 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000206A90D0A80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
17:02:31 (56672): wrapper (7.9.26016): starting
17:02:31 (56672): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\7\tmp already exists.
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\7\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\7\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\7\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\7\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
18:08:58 (56672): C:/Windows/system32/cmd.exe exited; CPU time 3858.015625
18:08:58 (56672): app exit status: 0x16
18:08:58 (56672): called boinc_finish(195)
0 bytes in 0 Free Blocks.
428 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 67728053 bytes.
Dumping objects ->
{1938} normal block at 0x00000217C4D05530, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1927} normal block at 0x00000217C4D056F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1916} normal block at 0x00000217C4D05610, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1905} normal block at 0x00000217C4D055A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1894} normal block at 0x00000217C4D05990, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1863} normal block at 0x00000217C4CEFCB0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1852} normal block at 0x00000217C4CEE710, 86 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) : {1849} normal block at 0x00000217C4D048B0, 8 bytes long.
Data: < > 00 00 12 C5 17 02 00 00
{1049} normal block at 0x00000217C4CF0170, 86 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{298} normal block at 0x00000217C4D04040, 8 bytes long.
Data: <0[ > 30 5B D0 C4 17 02 00 00
{289} normal block at 0x00000217C4CF16D0, 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 0x00000217C4D03D70, 16 bytes long.
Data: <(R > 28 52 D0 C4 17 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000217C4D047C0, 16 bytes long.
Data: < R > 00 52 D0 C4 17 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000217C4D007B0, 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 0x00000217C4D03D20, 16 bytes long.
Data: < Q > D8 51 D0 C4 17 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000217C4D04540, 16 bytes long.
Data: < Q > B0 51 D0 C4 17 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000217C4D044F0, 16 bytes long.
Data: < Q > 88 51 D0 C4 17 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000217C4D04770, 16 bytes long.
Data: <`Q > 60 51 D0 C4 17 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000217C4D05680, 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 0x00000217C4D03EB0, 16 bytes long.
Data: < > A8 F0 CE C4 17 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000217C4D00DB0, 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 0x00000217C4D04720, 16 bytes long.
Data: < > 80 F0 CE C4 17 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000217C4D03FA0, 16 bytes long.
Data: <X > 58 F0 CE C4 17 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000217C4D03CD0, 16 bytes long.
Data: <0 > 30 F0 CE C4 17 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000217C4D04180, 16 bytes long.
Data: < > 08 F0 CE C4 17 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000217C4D03C80, 16 bytes long.
Data: < > E0 EF CE C4 17 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000217C4D049A0, 16 bytes long.
Data: < > B8 EF CE C4 17 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000217C4D00B10, 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 0x00000217C4D03FF0, 16 bytes long.
Data: < > 90 EF CE C4 17 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000217C4CEEF90, 320 bytes long.
Data: < ? > F0 3F D0 C4 17 02 00 00 10 0B D0 C4 17 02 00 00
{268} normal block at 0x00000217C4D03C30, 16 bytes long.
Data: <@Q > 40 51 D0 C4 17 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000217C4D04270, 16 bytes long.
Data: < Q > 18 51 D0 C4 17 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000217C4D00A50, 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 0x00000217C4D03F00, 16 bytes long.
Data: < P > F0 50 D0 C4 17 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000217C4D01050, 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 0x00000217C4D03F50, 16 bytes long.
Data: <8P > 38 50 D0 C4 17 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000217C4D03B40, 16 bytes long.
Data: < P > 10 50 D0 C4 17 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000217C4D04450, 16 bytes long.
Data: < O > E8 4F D0 C4 17 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000217C4D03BE0, 16 bytes long.
Data: < O > C0 4F D0 C4 17 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000217C4D04400, 16 bytes long.
Data: < O > 98 4F D0 C4 17 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000217C4D04A90, 16 bytes long.
Data: <pO > 70 4F D0 C4 17 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000217C4D040E0, 16 bytes long.
Data: < > 90 EC CE C4 17 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000217C4CEEC90, 40 bytes long.
Data: < @ > E0 40 D0 C4 17 02 00 00 B0 FC CE C4 17 02 00 00
{254} normal block at 0x00000217C4D04680, 16 bytes long.
Data: <PO > 50 4F D0 C4 17 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x00000217C4D043B0, 16 bytes long.
Data: <(O > 28 4F D0 C4 17 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x00000217C4D012F0, 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 0x00000217C4D03B90, 16 bytes long.
Data: < O > 00 4F D0 C4 17 02 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x00000217C4D04F00, 992 bytes long.
Data: < ; > 90 3B D0 C4 17 02 00 00 F0 12 D0 C4 17 02 00 00
{86} normal block at 0x00000217C4D00930, 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 0x00000217C4CFD240, 16 bytes long.
Data: < > E0 C4 CE C4 17 02 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x00000217C4CEC4E0, 40 bytes long.
Data: <@ 0 > 40 D2 CF C4 17 02 00 00 30 09 D0 C4 17 02 00 00
{63} normal block at 0x00000217C4CFD150, 16 bytes long.
Data: < > 80 EA E5 A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000217C4CFDC90, 16 bytes long.
Data: <@ > 40 E9 E5 A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000217C4CFD920, 16 bytes long.
Data: < W > F8 57 E2 A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000217C4CFDAB0, 16 bytes long.
Data: < W > D8 57 E2 A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000217C4CFDC40, 16 bytes long.
Data: <P > 50 04 E2 A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000217C4CFD0B0, 16 bytes long.
Data: <0 > 30 04 E2 A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000217C4CFCFC0, 16 bytes long.
Data: < > E0 02 E2 A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x00000217C4CFD100, 16 bytes long.
Data: < > 10 04 E2 A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x00000217C4CFD380, 16 bytes long.
Data: <p > 70 04 E2 A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x00000217C4CFDB50, 16 bytes long.
Data: < > 18 C0 E0 A2 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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