Task 38643658
| Name | shp2_A05_A25_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4485_2 |
| Workunit | 31589612 |
| Created | 7 May 2026, 17:04:49 UTC |
| Sent | 7 May 2026, 17:04:53 UTC |
| Report deadline | 12 May 2026, 17:04:53 UTC |
| Received | 8 May 2026, 11:51:06 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 652265 |
| Run time | 1 hours 30 min 1 sec |
| CPU time | 1 hours 19 min 51 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 2,911.42 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 766.36 MB |
| Peak swap size | 6.79 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
05:20:08 (6692): wrapper (7.9.26016): starting
05:20:08 (6692): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A25_0.pdb
QB_A05_A25_0.xml
QB_A05_A25.inpcrd
QB_A05_A25_input.yaml
QB_A05_A25.pdb
QB_A05_A25.prmtop
QB_A05_A25_sys.xml
run.bat
run.sh
05:20:09 (6692): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:20:09 (6692): 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\16\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\16\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\16\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\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\16\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\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
06:49:51 (6692): C:/Windows/system32/cmd.exe exited; CPU time 4791.593750
06:49:51 (6692): app exit status: 0x16
06:49:51 (6692): 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: 84563353 bytes.
Dumping objects ->
{3835307} normal block at 0x000001CB40AB0890, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835296} normal block at 0x000001CB40AB0820, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835285} normal block at 0x000001CB40AB0EB0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835274} normal block at 0x000001CB40AB0C80, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835263} normal block at 0x000001CB40AB0C10, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835232} normal block at 0x000001CB42748B30, 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) : {3835219} normal block at 0x000001CB40AAE820, 8 bytes long.
Data: < î@Ë > 00 00 EE 40 CB 01 00 00
{3833947} normal block at 0x000001CB40AADC90, 8 bytes long.
Data: <pÕ©@Ë > 70 D5 A9 40 CB 01 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001CB40AA0960, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001CB40AA2110, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{289} normal block at 0x000001CB40AB6430, 16 bytes long.
Data: <Èq«@Ë > C8 71 AB 40 CB 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001CB40AB6020, 16 bytes long.
Data: < q«@Ë > A0 71 AB 40 CB 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001CB40AB1710, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{286} normal block at 0x000001CB40AB6E30, 16 bytes long.
Data: <xq«@Ë > 78 71 AB 40 CB 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001CB40AB6CF0, 16 bytes long.
Data: <Pq«@Ë > 50 71 AB 40 CB 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001CB40AB6660, 16 bytes long.
Data: <(q«@Ë > 28 71 AB 40 CB 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001CB40AB6BB0, 16 bytes long.
Data: < q«@Ë > 00 71 AB 40 CB 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001CB40AB0A50, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{281} normal block at 0x000001CB40AB6B60, 16 bytes long.
Data: <¨ ª@Ë > A8 05 AA 40 CB 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001CB40AB1DD0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x000001CB40AB6A20, 16 bytes long.
Data: < ª@Ë > 80 05 AA 40 CB 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001CB40AB6B10, 16 bytes long.
Data: <X ª@Ë > 58 05 AA 40 CB 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001CB40AB5F30, 16 bytes long.
Data: <0 ª@Ë > 30 05 AA 40 CB 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001CB40AB67A0, 16 bytes long.
Data: < ª@Ë > 08 05 AA 40 CB 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001CB40AB6A70, 16 bytes long.
Data: <à ª@Ë > E0 04 AA 40 CB 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001CB40AB5F80, 16 bytes long.
Data: <¸ ª@Ë > B8 04 AA 40 CB 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001CB40AB1C50, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x000001CB40AB6610, 16 bytes long.
Data: < ª@Ë > 90 04 AA 40 CB 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001CB40AA0490, 320 bytes long.
Data: < f«@Ë P «@Ë > 10 66 AB 40 CB 01 00 00 50 1C AB 40 CB 01 00 00
{269} normal block at 0x000001CB40AB6390, 16 bytes long.
Data: <àp«@Ë > E0 70 AB 40 CB 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001CB40AB6340, 16 bytes long.
Data: <¸p«@Ë > B8 70 AB 40 CB 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001CB40AB1AD0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{266} normal block at 0x000001CB40AB6250, 16 bytes long.
Data: < p«@Ë > 90 70 AB 40 CB 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001CB40AB1B90, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{264} normal block at 0x000001CB40AB6160, 16 bytes long.
Data: <Øo«@Ë > D8 6F AB 40 CB 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001CB40AB6110, 16 bytes long.
Data: <°o«@Ë > B0 6F AB 40 CB 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001CB40AB6700, 16 bytes long.
Data: < o«@Ë > 88 6F AB 40 CB 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001CB40AB62F0, 16 bytes long.
Data: <`o«@Ë > 60 6F AB 40 CB 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001CB40AB6200, 16 bytes long.
Data: <8o«@Ë > 38 6F AB 40 CB 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001CB40AB6DE0, 16 bytes long.
Data: < o«@Ë > 10 6F AB 40 CB 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001CB40AB66B0, 16 bytes long.
Data: <  «@Ë > A0 0B AB 40 CB 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001CB40AB0BA0, 40 bytes long.
Data: <°f«@Ë 0‹tBË > B0 66 AB 40 CB 01 00 00 30 8B 74 42 CB 01 00 00
{255} normal block at 0x000001CB40AB6D90, 16 bytes long.
Data: <ðn«@Ë > F0 6E AB 40 CB 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001CB40AB6750, 16 bytes long.
Data: <Èn«@Ë > C8 6E AB 40 CB 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001CB40AB1E90, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x000001CB40AB6CA0, 16 bytes long.
Data: < n«@Ë > A0 6E AB 40 CB 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001CB40AB6EA0, 992 bytes long.
Data: < l«@Ë «@Ë > A0 6C AB 40 CB 01 00 00 90 1E AB 40 CB 01 00 00
{87} normal block at 0x000001CB40AB1BF0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x000001CB40AAE960, 16 bytes long.
Data: <°ì©@Ë > B0 EC A9 40 CB 01 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000001CB40A9ECB0, 40 bytes long.
Data: <`éª@Ë ð «@Ë > 60 E9 AA 40 CB 01 00 00 F0 1B AB 40 CB 01 00 00
{64} normal block at 0x000001CB40AADE20, 16 bytes long.
Data: < ê ä÷ > 80 EA 1D E4 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001CB40AAE6E0, 16 bytes long.
Data: <@é ä÷ > 40 E9 1D E4 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001CB40AADB50, 16 bytes long.
Data: <øW ä÷ > F8 57 1A E4 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001CB40AAE370, 16 bytes long.
Data: <ØW ä÷ > D8 57 1A E4 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001CB40AAE320, 16 bytes long.
Data: <P ä÷ > 50 04 1A E4 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001CB40AAE780, 16 bytes long.
Data: <0 ä÷ > 30 04 1A E4 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001CB40AAE690, 16 bytes long.
Data: <à ä÷ > E0 02 1A E4 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001CB40AAE000, 16 bytes long.
Data: < ä÷ > 10 04 1A E4 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001CB40AAE5A0, 16 bytes long.
Data: <p ä÷ > 70 04 1A E4 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001CB40AADB00, 16 bytes long.
Data: < À ä÷ > 18 C0 18 E4 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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