Task 38643937
| Name | shp2_A24_A06_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND2946_5 |
| Workunit | 31589751 |
| Created | 7 May 2026, 23:22:49 UTC |
| Sent | 7 May 2026, 23:23:05 UTC |
| Report deadline | 12 May 2026, 23:23:05 UTC |
| Received | 7 May 2026, 23:33:41 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 645900 |
| Run time | 2 min 43 sec |
| CPU time | 1 min 59 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 6,861.51 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 736.95 MB |
| Peak swap size | 5.34 GB |
| Peak disk usage | 1.44 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>
19:30:02 (2764): wrapper (7.9.26016): starting
19:30:02 (2764): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A06_0.pdb
QB_A24_A06_0.xml
QB_A24_A06.inpcrd
QB_A24_A06_input.yaml
QB_A24_A06.pdb
QB_A24_A06.prmtop
QB_A24_A06_sys.xml
run.bat
run.sh
19:30:03 (2764): Library/usr/bin/tar.exe exited; CPU time 1.156250
19:30:03 (2764): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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
19:32:17 (2764): C:/Windows/system32/cmd.exe exited; CPU time 118.125000
19:32:17 (2764): app exit status: 0x16
19:32:17 (2764): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 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: 1973201 bytes.
Dumping objects ->
{3835246} normal block at 0x000001E4D2155730, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835235} normal block at 0x000001E4D21560D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835224} normal block at 0x000001E4D2155DC0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835213} normal block at 0x000001E4D2155AB0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835202} normal block at 0x000001E4D2156140, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835171} normal block at 0x000001E4D3D4C140, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835158} normal block at 0x000001E4D2126B20, 8 bytes long.
Data: < Òä > 00 00 0D D2 E4 01 00 00
{3833951} normal block at 0x000001E4D2126490, 8 bytes long.
Data: <àà Òä > E0 C3 18 D2 E4 01 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001E4D212FEB0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001E4D2115A80, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x000001E4D21318A0, 16 bytes long.
Data: <ø4 Òä > F8 34 13 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E4D2131350, 16 bytes long.
Data: <Ð4 Òä > D0 34 13 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E4D212CBC0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x000001E4D2131210, 16 bytes long.
Data: <¨4 Òä > A8 34 13 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E4D21311C0, 16 bytes long.
Data: < 4 Òä > 80 34 13 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E4D21313F0, 16 bytes long.
Data: <X4 Òä > 58 34 13 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001E4D21310D0, 16 bytes long.
Data: <04 Òä > 30 34 13 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E4D212B010, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x000001E4D2131170, 16 bytes long.
Data: < Z Òä > 18 5A 11 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E4D212C620, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x000001E4D2131080, 16 bytes long.
Data: <ðY Òä > F0 59 11 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E4D2131030, 16 bytes long.
Data: <ÈY Òä > C8 59 11 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E4D2131940, 16 bytes long.
Data: < Y Òä > A0 59 11 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E4D2130F90, 16 bytes long.
Data: <xY Òä > 78 59 11 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E4D2131990, 16 bytes long.
Data: <PY Òä > 50 59 11 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E4D2131B70, 16 bytes long.
Data: <(Y Òä > 28 59 11 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E4D212C860, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x000001E4D2130F40, 16 bytes long.
Data: < Y Òä > 00 59 11 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E4D2115900, 320 bytes long.
Data: <@ Òä `È Òä > 40 0F 13 D2 E4 01 00 00 60 C8 12 D2 E4 01 00 00
{271} normal block at 0x000001E4D21316C0, 16 bytes long.
Data: < 4 Òä > 10 34 13 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E4D21312B0, 16 bytes long.
Data: <è3 Òä > E8 33 13 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E4D212CB00, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x000001E4D2130EF0, 16 bytes long.
Data: <À3 Òä > C0 33 13 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E4D212CDA0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x000001E4D21319E0, 16 bytes long.
Data: < 3 Òä > 08 33 13 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E4D2131800, 16 bytes long.
Data: <à2 Òä > E0 32 13 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E4D2131760, 16 bytes long.
Data: <¸2 Òä > B8 32 13 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E4D2131850, 16 bytes long.
Data: < 2 Òä > 90 32 13 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E4D2130EA0, 16 bytes long.
Data: <h2 Òä > 68 32 13 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E4D21317B0, 16 bytes long.
Data: <@2 Òä > 40 32 13 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E4D2131670, 16 bytes long.
Data: <p´ Òä > 70 B4 12 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001E4D212B470, 40 bytes long.
Data: <p Òä @ÁÔÓä > 70 16 13 D2 E4 01 00 00 40 C1 D4 D3 E4 01 00 00
{257} normal block at 0x000001E4D2131AD0, 16 bytes long.
Data: < 2 Òä > 20 32 13 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001E4D21313A0, 16 bytes long.
Data: <ø1 Òä > F8 31 13 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001E4D212CAA0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x000001E4D2131620, 16 bytes long.
Data: <Ð1 Òä > D0 31 13 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001E4D21331D0, 992 bytes long.
Data: < Òä  Ê Òä > 20 16 13 D2 E4 01 00 00 A0 CA 12 D2 E4 01 00 00
{89} normal block at 0x000001E4D212C6E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x000001E4D21263F0, 16 bytes long.
Data: <Àµ Òä > C0 B5 12 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001E4D212B5C0, 40 bytes long.
Data: <ðc Òä àÆ Òä > F0 63 12 D2 E4 01 00 00 E0 C6 12 D2 E4 01 00 00
{66} normal block at 0x000001E4D2126710, 16 bytes long.
Data: < êïÆö > 80 EA EF C6 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E4D2126F30, 16 bytes long.
Data: <@éïÆö > 40 E9 EF C6 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E4D2126E90, 16 bytes long.
Data: <øWìÆö > F8 57 EC C6 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E4D2126A30, 16 bytes long.
Data: <ØWìÆö > D8 57 EC C6 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E4D21270C0, 16 bytes long.
Data: <P ìÆö > 50 04 EC C6 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001E4D21266C0, 16 bytes long.
Data: <0 ìÆö > 30 04 EC C6 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001E4D2126D50, 16 bytes long.
Data: <à ìÆö > E0 02 EC C6 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001E4D2127020, 16 bytes long.
Data: < ìÆö > 10 04 EC C6 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001E4D2126940, 16 bytes long.
Data: <p ìÆö > 70 04 EC C6 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001E4D2126D00, 16 bytes long.
Data: < ÀêÆö > 18 C0 EA C6 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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