Task 38644733
| Name | shp2_A14_A09_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0958_3 |
| Workunit | 31589667 |
| Created | 9 May 2026, 10:02:04 UTC |
| Sent | 9 May 2026, 10:02:11 UTC |
| Report deadline | 14 May 2026, 10:02:11 UTC |
| Received | 9 May 2026, 10:13:45 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 604231 |
| Run time | 8 min 18 sec |
| CPU time | 7 min 55 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 82,585.56 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 759.73 MB |
| Peak swap size | 13.31 GB |
| Peak disk usage | 2.81 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>
05:03:49 (6680): wrapper (7.9.26016): starting
05:03:49 (6680): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A09_0.pdb
QB_A14_A09_0.xml
QB_A14_A09.inpcrd
QB_A14_A09_input.yaml
QB_A14_A09.pdb
QB_A14_A09.prmtop
QB_A14_A09_sys.xml
run.bat
run.sh
05:03:50 (6680): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:03:50 (6680): 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 'M:\BOINC\slots\26\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 'M:\BOINC\slots\26\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 "M:\BOINC\slots\26\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "M:\BOINC\slots\26\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "M:\BOINC\slots\26\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "M:\BOINC\slots\26\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "M:\BOINC\slots\26\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "M:\BOINC\slots\26\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "M:\BOINC\slots\26\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "M:\BOINC\slots\26\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "M:\BOINC\slots\26\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
05:12:59 (6680): C:/Windows/system32/cmd.exe exited; CPU time 475.359375
05:12:59 (6680): app exit status: 0x16
05:12:59 (6680): called boinc_finish(195)
0 bytes in 0 Free Blocks.
456 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: 8443545 bytes.
Dumping objects ->
{3835618} normal block at 0x0000029679DF5190, 48 bytes long.
Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835607} normal block at 0x000002967BC16CB0, 32 bytes long.
Data: <HOME=M:\BOINC\sl> 48 4F 4D 45 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835596} normal block at 0x000002967BC16BF0, 32 bytes long.
Data: <TMP=M:\BOINC\slo> 54 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835585} normal block at 0x000002967BC16D10, 32 bytes long.
Data: <TEMP=M:\BOINC\sl> 54 45 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835574} normal block at 0x000002967BC157B0, 32 bytes long.
Data: <TMPDIR=M:\BOINC\> 54 4D 50 44 49 52 3D 4D 3A 5C 42 4F 49 4E 43 5C
{3835543} normal block at 0x0000029679DF4DA0, 48 bytes long.
Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835532} normal block at 0x0000029679E5AA80, 140 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) : {3835529} normal block at 0x0000029679DED2A0, 8 bytes long.
Data: < Dz– > 00 00 44 7A 96 02 00 00
{3834729} normal block at 0x0000029679E59BE0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833965} normal block at 0x0000029679DED6B0, 8 bytes long.
Data: <ðØÝy– > F0 D8 DD 79 96 02 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000029679DE0A80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000029679DE1E80, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x0000029679DF6120, 16 bytes long.
Data: <Hkßy– > 48 6B DF 79 96 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000029679DF5E00, 16 bytes long.
Data: < kßy– > 20 6B DF 79 96 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000029679DF0250, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x0000029679DF59F0, 16 bytes long.
Data: <øjßy– > F8 6A DF 79 96 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000029679DF5B80, 16 bytes long.
Data: <Ðjßy– > D0 6A DF 79 96 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000029679DF60D0, 16 bytes long.
Data: <¨jßy– > A8 6A DF 79 96 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000029679DF6350, 16 bytes long.
Data: < jßy– > 80 6A DF 79 96 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000029679DF4E10, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x0000029679DF5860, 16 bytes long.
Data: < Þy– > 18 00 DE 79 96 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000029679DF0370, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x0000029679DF5D10, 16 bytes long.
Data: <ðÿÝy– > F0 FF DD 79 96 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000029679DF5C20, 16 bytes long.
Data: <ÈÿÝy– > C8 FF DD 79 96 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000029679DF6760, 16 bytes long.
Data: < ÿÝy– > A0 FF DD 79 96 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000029679DF5950, 16 bytes long.
Data: <xÿÝy– > 78 FF DD 79 96 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000029679DF6300, 16 bytes long.
Data: <PÿÝy– > 50 FF DD 79 96 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000029679DF5B30, 16 bytes long.
Data: <(ÿÝy– > 28 FF DD 79 96 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000029679DEF8F0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x0000029679DF61C0, 16 bytes long.
Data: < ÿÝy– > 00 FF DD 79 96 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000029679DDFF00, 320 bytes long.
Data: <Àaßy– ðøÞy– > C0 61 DF 79 96 02 00 00 F0 F8 DE 79 96 02 00 00
{278} normal block at 0x0000029679DF5AE0, 16 bytes long.
Data: <`jßy– > 60 6A DF 79 96 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000029679DF5A90, 16 bytes long.
Data: <8jßy– > 38 6A DF 79 96 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000029679DEFA10, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x0000029679DF5EA0, 16 bytes long.
Data: < jßy– > 10 6A DF 79 96 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000029679DEF890, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x0000029679DF66C0, 16 bytes long.
Data: <Xißy– > 58 69 DF 79 96 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000029679DF6080, 16 bytes long.
Data: <0ißy– > 30 69 DF 79 96 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000029679DF6710, 16 bytes long.
Data: < ißy– > 08 69 DF 79 96 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000029679DF6440, 16 bytes long.
Data: <àhßy– > E0 68 DF 79 96 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000029679DF6670, 16 bytes long.
Data: <¸hßy– > B8 68 DF 79 96 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000029679DF67B0, 16 bytes long.
Data: < hßy– > 90 68 DF 79 96 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000029679DF6030, 16 bytes long.
Data: <`Oßy– > 60 4F DF 79 96 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000029679DF4F60, 40 bytes long.
Data: <0`ßy–  Mßy– > 30 60 DF 79 96 02 00 00 A0 4D DF 79 96 02 00 00
{264} normal block at 0x0000029679DF6620, 16 bytes long.
Data: <phßy– > 70 68 DF 79 96 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000029679DF6490, 16 bytes long.
Data: <Hhßy– > 48 68 DF 79 96 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000029679DEFA70, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x0000029679DF63F0, 16 bytes long.
Data: < hßy– > 20 68 DF 79 96 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000029679DF6820, 992 bytes long.
Data: <ðcßy– púÞy– > F0 63 DF 79 96 02 00 00 70 FA DE 79 96 02 00 00
{96} normal block at 0x0000029679DEF9B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x0000029679DED8E0, 16 bytes long.
Data: < åÝy– > 20 E5 DD 79 96 02 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x0000029679DDE520, 40 bytes long.
Data: <àØÞy– °ùÞy– > E0 D8 DE 79 96 02 00 00 B0 F9 DE 79 96 02 00 00
{73} normal block at 0x0000029679DED980, 16 bytes long.
Data: < ꣊÷ > 80 EA A3 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000029679DEE1F0, 16 bytes long.
Data: <@飊÷ > 40 E9 A3 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000029679DEE150, 16 bytes long.
Data: <øW Š÷ > F8 57 A0 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000029679DEE0B0, 16 bytes long.
Data: <ØW Š÷ > D8 57 A0 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000029679DEDE30, 16 bytes long.
Data: <P  Š÷ > 50 04 A0 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000029679DEDAC0, 16 bytes long.
Data: <0  Š÷ > 30 04 A0 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000029679DEDC50, 16 bytes long.
Data: <à  Š÷ > E0 02 A0 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000029679DEDDE0, 16 bytes long.
Data: <  Š÷ > 10 04 A0 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000029679DEDFC0, 16 bytes long.
Data: <p  Š÷ > 70 04 A0 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000029679DEDD90, 16 bytes long.
Data: < ÀžŠ÷ > 18 C0 9E 8A F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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