Task 38643373
| Name | shp2_A25_A16_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0441_2 |
| Workunit | 31589757 |
| Created | 7 May 2026, 13:04:07 UTC |
| Sent | 7 May 2026, 13:04:10 UTC |
| Report deadline | 12 May 2026, 13:04:10 UTC |
| Received | 7 May 2026, 13:50:14 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 627976 |
| Run time | 10 min 55 sec |
| CPU time | 9 min 21 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 20,319.94 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 937.22 MB |
| Peak swap size | 13.08 GB |
| Peak disk usage | 2.81 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>
06:38:09 (29484): wrapper (7.9.26016): starting
06:38:09 (29484): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A16_0.pdb
QB_A25_A16_0.xml
QB_A25_A16.inpcrd
QB_A25_A16_input.yaml
QB_A25_A16.pdb
QB_A25_A16.prmtop
QB_A25_A16_sys.xml
run.bat
run.sh
06:38:13 (29484): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:38:13 (29484): 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 'D:\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 'D:\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 "D:\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\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
06:48:11 (29484): C:/Windows/system32/cmd.exe exited; CPU time 561.031250
06:48:11 (29484): app exit status: 0x16
06:48:11 (29484): 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: 13996027 bytes.
Dumping objects ->
{3835313} normal block at 0x000001F48C236850, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835302} normal block at 0x000001F48DF70C90, 32 bytes long.
Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835291} normal block at 0x000001F48DF70C30, 32 bytes long.
Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835280} normal block at 0x000001F48DF718F0, 32 bytes long.
Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835269} normal block at 0x000001F48DF712F0, 32 bytes long.
Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
{3835238} normal block at 0x000001F48C236AF0, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835227} normal block at 0x000001F48C28B850, 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) : {3835224} normal block at 0x000001F48C22F160, 8 bytes long.
Data: < Ι > 00 00 20 8C F4 01 00 00
{3834576} normal block at 0x000001F48C28C550, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x000001F48C22F070, 8 bytes long.
Data: <PYû ô > 50 59 FB 8D F4 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001F48C2224F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001F48C223CE0, 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 0x000001F48C2377E0, 16 bytes long.
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{294} normal block at 0x000001F48C237380, 16 bytes long.
Data: < ƒ#Œô > 20 83 23 8C F4 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F48C2318F0, 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 0x000001F48C237330, 16 bytes long.
Data: <ø‚#Œô > F8 82 23 8C F4 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F48C237CE0, 16 bytes long.
Data: <Ђ#Œô > D0 82 23 8C F4 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F48C237290, 16 bytes long.
Data: <¨‚#Œô > A8 82 23 8C F4 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F48C237D30, 16 bytes long.
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{288} normal block at 0x000001F48C236F50, 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 0x000001F48C2373D0, 16 bytes long.
Data: <Ø "Œô > D8 0E 22 8C F4 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F48C231470, 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 0x000001F48C237C40, 16 bytes long.
Data: <° "Œô > B0 0E 22 8C F4 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F48C2371A0, 16 bytes long.
Data: < "Ι > 88 0E 22 8C F4 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F48C237A10, 16 bytes long.
Data: <` "Ι > 60 0E 22 8C F4 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F48C237240, 16 bytes long.
Data: <8 "Ι > 38 0E 22 8C F4 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F48C237790, 16 bytes long.
Data: < "Ι > 10 0E 22 8C F4 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F48C237C90, 16 bytes long.
Data: <è "Œô > E8 0D 22 8C F4 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F48C2312F0, 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 0x000001F48C2372E0, 16 bytes long.
Data: <À "Œô > C0 0D 22 8C F4 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F48C220DC0, 320 bytes long.
Data: <àr#Œô ð #Œô > E0 72 23 8C F4 01 00 00 F0 12 23 8C F4 01 00 00
{275} normal block at 0x000001F48C237B50, 16 bytes long.
Data: <`‚#Œô > 60 82 23 8C F4 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F48C2379C0, 16 bytes long.
Data: <8‚#Œô > 38 82 23 8C F4 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F48C231A10, 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 0x000001F48C237BA0, 16 bytes long.
Data: < ‚#Œô > 10 82 23 8C F4 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F48C2319B0, 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 0x000001F48C237B00, 16 bytes long.
Data: <X #Ι > 58 81 23 8C F4 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F48C237970, 16 bytes long.
Data: <0 #Ι > 30 81 23 8C F4 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F48C237FB0, 16 bytes long.
Data: < #Ι > 08 81 23 8C F4 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F48C2376F0, 16 bytes long.
Data: <à #Œô > E0 80 23 8C F4 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F48C237650, 16 bytes long.
Data: <¸ #Œô > B8 80 23 8C F4 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F48C2376A0, 16 bytes long.
Data: < #Ι > 90 80 23 8C F4 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F48C237F10, 16 bytes long.
Data: <`k#Ι > 60 6B 23 8C F4 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F48C236B60, 40 bytes long.
Data: < #Œô ðj#Œô > 10 7F 23 8C F4 01 00 00 F0 6A 23 8C F4 01 00 00
{261} normal block at 0x000001F48C237AB0, 16 bytes long.
Data: <p #Ι > 70 80 23 8C F4 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001F48C237150, 16 bytes long.
Data: <H #Ι > 48 80 23 8C F4 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F48C2310B0, 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 0x000001F48C237920, 16 bytes long.
Data: < #Ι > 20 80 23 8C F4 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001F48C238020, 992 bytes long.
Data: < y#Œô ° #Œô > 20 79 23 8C F4 01 00 00 B0 10 23 8C F4 01 00 00
{93} normal block at 0x000001F48C231770, 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 0x000001F48C22F9D0, 16 bytes long.
Data: < "Ι > 10 20 22 8C F4 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001F48C222010, 40 bytes long.
Data: <Ðù"Œô p #Œô > D0 F9 22 8C F4 01 00 00 70 17 23 8C F4 01 00 00
{70} normal block at 0x000001F48C22F250, 16 bytes long.
Data: < êÎVö > 80 EA CE 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F48C22F3E0, 16 bytes long.
Data: <@éÎVö > 40 E9 CE 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F48C22F4D0, 16 bytes long.
Data: <øWËVö > F8 57 CB 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F48C22F200, 16 bytes long.
Data: <ØWËVö > D8 57 CB 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F48C22ED50, 16 bytes long.
Data: <P ËVö > 50 04 CB 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F48C22F7F0, 16 bytes long.
Data: <0 ËVö > 30 04 CB 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F48C22F890, 16 bytes long.
Data: <à ËVö > E0 02 CB 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F48C22FBB0, 16 bytes long.
Data: < ËVö > 10 04 CB 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F48C22ED00, 16 bytes long.
Data: <p ËVö > 70 04 CB 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001F48C22EE40, 16 bytes long.
Data: < ÀÉVö > 18 C0 C9 56 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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