Task 38620433
| Name | MCL1_A01_A09_r0_3-QUICO_ATM_OpenFF_MCL1-5-6-RND7367_0 |
| Workunit | 31571608 |
| Created | 19 Apr 2026, 8:32:21 UTC |
| Sent | 19 Apr 2026, 8:32:22 UTC |
| Report deadline | 24 Apr 2026, 8:32:22 UTC |
| Received | 19 Apr 2026, 15:29:53 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 651254 |
| Run time | 44 min 30 sec |
| CPU time | 42 min |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 16,206.08 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 489.41 MB |
| Peak swap size | 8.06 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
10:29:01 (24968): wrapper (7.9.26016): starting
10:29:01 (24968): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A09_0.pdb
QB_A01_A09_0.xml
QB_A01_A09.inpcrd
QB_A01_A09_input.yaml
QB_A01_A09.pdb
QB_A01_A09.prmtop
QB_A01_A09_sys.xml
run.bat
run.sh
10:29:02 (24968): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:29:02 (24968): 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 'F:\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 'F:\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835109} normal block at 0x0000025B67A1C610, 8 bytes long.
Data: < g[ > 00 00 FC 67 5B 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x0000025B6A3BE620, 1080 bytes long.
Data: < > BC D0 00 00 CD CD CD CD 20 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000025B67A12B90, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
11:25:42 (52052): wrapper (7.9.26016): starting
11:25:42 (52052): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file F:\BOINC\slots\0\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 "F:\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "F:\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "F:\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "F:\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "F:\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "F:\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "F:\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "F:\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "F:\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
11:27:55 (52052): C:/Windows/system32/cmd.exe exited; CPU time 128.171875
11:27:55 (52052): app exit status: 0x16
11:27:55 (52052): called boinc_finish(195)
0 bytes in 0 Free Blocks.
176 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: 3209960 bytes.
Dumping objects ->
{1543} normal block at 0x00000266A8A08490, 48 bytes long.
Data: <PATH=F:\BOINC\sl> 50 41 54 48 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C
{1532} normal block at 0x00000266A8A03F80, 32 bytes long.
Data: <HOME=F:\BOINC\sl> 48 4F 4D 45 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C
{1521} normal block at 0x00000266A8A03680, 32 bytes long.
Data: <TMP=F:\BOINC\slo> 54 4D 50 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{1510} normal block at 0x00000266A8A03620, 32 bytes long.
Data: <TEMP=F:\BOINC\sl> 54 45 4D 50 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C
{1499} normal block at 0x00000266A8A03140, 32 bytes long.
Data: <TMPDIR=F:\BOINC\> 54 4D 50 44 49 52 3D 46 3A 5C 42 4F 49 4E 43 5C
{1468} normal block at 0x00000266A8A081F0, 48 bytes long.
Data: <PATH=F:\BOINC\sl> 50 41 54 48 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C
..\api\boinc_api.cpp(309) : {1455} normal block at 0x00000266A8A073E0, 8 bytes long.
Data: < f > 00 00 E3 A8 66 02 00 00
{305} normal block at 0x00000266A8A07520, 8 bytes long.
Data: < f f > F0 66 A0 A8 66 02 00 00
{296} normal block at 0x00000266A89F4760, 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 0x00000266A8A06D50, 16 bytes long.
Data: <8 f > 38 80 A0 A8 66 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000266A8A07C50, 16 bytes long.
Data: < f > 10 80 A0 A8 66 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000266A8A03560, 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 0x00000266A8A07C00, 16 bytes long.
Data: < f > E8 7F A0 A8 66 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000266A8A079D0, 16 bytes long.
Data: < f > C0 7F A0 A8 66 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000266A8A07980, 16 bytes long.
Data: < f > 98 7F A0 A8 66 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000266A8A06FD0, 16 bytes long.
Data: <p f > 70 7F A0 A8 66 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000266A8A08420, 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 0x00000266A8A07930, 16 bytes long.
Data: < f > C8 FE 9E A8 66 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000266A8A03E00, 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 0x00000266A8A07020, 16 bytes long.
Data: < f > A0 FE 9E A8 66 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000266A8A07160, 16 bytes long.
Data: <x f > 78 FE 9E A8 66 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000266A8A07660, 16 bytes long.
Data: <P f > 50 FE 9E A8 66 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000266A8A07610, 16 bytes long.
Data: <( f > 28 FE 9E A8 66 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000266A8A07570, 16 bytes long.
Data: < f > 00 FE 9E A8 66 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000266A8A078E0, 16 bytes long.
Data: < f > D8 FD 9E A8 66 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000266A8A038C0, 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 0x00000266A8A07B10, 16 bytes long.
Data: < f > B0 FD 9E A8 66 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000266A89EFDB0, 320 bytes long.
Data: < { f 8 f > 10 7B A0 A8 66 02 00 00 C0 38 A0 A8 66 02 00 00
{275} normal block at 0x00000266A8A06F30, 16 bytes long.
Data: <P f > 50 7F A0 A8 66 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000266A8A074D0, 16 bytes long.
Data: <( f > 28 7F A0 A8 66 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000266A8A03440, 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 0x00000266A8A07890, 16 bytes long.
Data: < f > 00 7F A0 A8 66 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000266A8A030E0, 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 0x00000266A8A06E40, 16 bytes long.
Data: <H~ f > 48 7E A0 A8 66 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000266A8A07CA0, 16 bytes long.
Data: < ~ f > 20 7E A0 A8 66 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000266A8A07840, 16 bytes long.
Data: < } f > F8 7D A0 A8 66 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000266A8A06F80, 16 bytes long.
Data: < } f > D0 7D A0 A8 66 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000266A8A06E90, 16 bytes long.
Data: < } f > A8 7D A0 A8 66 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000266A8A07B60, 16 bytes long.
Data: < } f > 80 7D A0 A8 66 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000266A8A07750, 16 bytes long.
Data: < f > F0 08 9F A8 66 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000266A89F08F0, 40 bytes long.
Data: <Pw f f > 50 77 A0 A8 66 02 00 00 F0 81 A0 A8 66 02 00 00
{261} normal block at 0x00000266A8A07BB0, 16 bytes long.
Data: <`} f > 60 7D A0 A8 66 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000266A8A072A0, 16 bytes long.
Data: <8} f > 38 7D A0 A8 66 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000266A8A033E0, 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 0x00000266A8A07A70, 16 bytes long.
Data: < } f > 10 7D A0 A8 66 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000266A8A07D10, 992 bytes long.
Data: <pz f 3 f > 70 7A A0 A8 66 02 00 00 E0 33 A0 A8 66 02 00 00
{93} normal block at 0x00000266A8A03CE0, 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 0x00000266A89FC570, 16 bytes long.
Data: < 0 f > 10 30 A0 A8 66 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x00000266A8A03010, 40 bytes long.
Data: <p f < f > 70 C5 9F A8 66 02 00 00 E0 3C A0 A8 66 02 00 00
{70} normal block at 0x00000266A89FC610, 16 bytes long.
Data: < I > 80 EA 49 A5 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000266A89FC8E0, 16 bytes long.
Data: <@ I > 40 E9 49 A5 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000266A89FC7F0, 16 bytes long.
Data: < WF > F8 57 46 A5 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000266A89FC750, 16 bytes long.
Data: < WF > D8 57 46 A5 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000266A89FCC50, 16 bytes long.
Data: <P F > 50 04 46 A5 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000266A89FC980, 16 bytes long.
Data: <0 F > 30 04 46 A5 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000266A89FCED0, 16 bytes long.
Data: < F > E0 02 46 A5 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000266A89FC3E0, 16 bytes long.
Data: < F > 10 04 46 A5 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000266A89FC700, 16 bytes long.
Data: <p F > 70 04 46 A5 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000266A89FC520, 16 bytes long.
Data: < D > 18 C0 44 A5 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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