Task 38643140
| Name | shp2_A24_A06_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9102_0 |
| Workunit | 31589752 |
| Created | 7 May 2026, 10:48:11 UTC |
| Sent | 7 May 2026, 10:48:16 UTC |
| Report deadline | 12 May 2026, 10:48:16 UTC |
| Received | 7 May 2026, 17:07:02 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 645900 |
| Run time | 6 min 25 sec |
| CPU time | 5 min 40 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 | 708.44 MB |
| Peak swap size | 5.34 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>
12:59:18 (1968): wrapper (7.9.26016): starting
12:59:18 (1968): 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
12:59:19 (1968): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:59:19 (1968): 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
13:05:15 (1968): C:/Windows/system32/cmd.exe exited; CPU time 340.125000
13:05:15 (1968): app exit status: 0x16
13:05:15 (1968): 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: 5224283 bytes.
Dumping objects ->
{3835246} normal block at 0x0000021D3FE15C80, 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 0x0000021D3FE163F0, 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 0x0000021D3FE15BA0, 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 0x0000021D3FE16230, 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 0x0000021D3FE15EB0, 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 0x0000021D41934750, 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 0x0000021D3FDE6570, 8 bytes long.
Data: < Ù? > 00 00 D9 3F 1D 02 00 00
{3833951} normal block at 0x0000021D3FDE6A20, 8 bytes long.
Data: <` A > 60 1D 99 41 1D 02 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000021D3FDEFD10, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000021D3FDD5A80, 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 0x0000021D3FDF0DF0, 16 bytes long.
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{290} normal block at 0x0000021D3FDF1C50, 16 bytes long.
Data: <p4ß? > 70 34 DF 3F 1D 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000021D3FDEC980, 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 0x0000021D3FDF11B0, 16 bytes long.
Data: <H4ß? > 48 34 DF 3F 1D 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000021D3FDF1C00, 16 bytes long.
Data: < 4ß? > 20 34 DF 3F 1D 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000021D3FDF1980, 16 bytes long.
Data: <ø3ß? > F8 33 DF 3F 1D 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000021D3FDF1930, 16 bytes long.
Data: <Ð3ß? > D0 33 DF 3F 1D 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000021D3FDEB100, 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 0x0000021D3FDF18E0, 16 bytes long.
Data: < ZÝ? > 18 5A DD 3F 1D 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000021D3FDEC920, 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 0x0000021D3FDF1890, 16 bytes long.
Data: <ðYÝ? > F0 59 DD 3F 1D 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000021D3FDF0DA0, 16 bytes long.
Data: <ÈYÝ? > C8 59 DD 3F 1D 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000021D3FDF1110, 16 bytes long.
Data: < YÝ? > A0 59 DD 3F 1D 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000021D3FDF1BB0, 16 bytes long.
Data: <xYÝ? > 78 59 DD 3F 1D 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000021D3FDF1430, 16 bytes long.
Data: <PYÝ? > 50 59 DD 3F 1D 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000021D3FDF1750, 16 bytes long.
Data: <(YÝ? > 28 59 DD 3F 1D 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000021D3FDEC860, 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 0x0000021D3FDF1700, 16 bytes long.
Data: < YÝ? > 00 59 DD 3F 1D 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000021D3FDD5900, 320 bytes long.
Data: < ß? `ÈÞ? > 00 17 DF 3F 1D 02 00 00 60 C8 DE 3F 1D 02 00 00
{271} normal block at 0x0000021D3FDF0E90, 16 bytes long.
Data: <°3ß? > B0 33 DF 3F 1D 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000021D3FDF16B0, 16 bytes long.
Data: < 3ß? > 88 33 DF 3F 1D 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000021D3FDED220, 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 0x0000021D3FDF1340, 16 bytes long.
Data: <`3ß? > 60 33 DF 3F 1D 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000021D3FDECEC0, 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 0x0000021D3FDF10C0, 16 bytes long.
Data: <¨2ß? > A8 32 DF 3F 1D 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000021D3FDF12A0, 16 bytes long.
Data: < 2ß? > 80 32 DF 3F 1D 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000021D3FDF1660, 16 bytes long.
Data: <X2ß? > 58 32 DF 3F 1D 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000021D3FDF1020, 16 bytes long.
Data: <02ß? > 30 32 DF 3F 1D 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000021D3FDF1610, 16 bytes long.
Data: < 2ß? > 08 32 DF 3F 1D 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000021D3FDF1CF0, 16 bytes long.
Data: <à1ß? > E0 31 DF 3F 1D 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000021D3FDF1200, 16 bytes long.
Data: <°¯Þ? > B0 AF DE 3F 1D 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000021D3FDEAFB0, 40 bytes long.
Data: < ß? PG“A > 00 12 DF 3F 1D 02 00 00 50 47 93 41 1D 02 00 00
{257} normal block at 0x0000021D3FDF1B60, 16 bytes long.
Data: <À1ß? > C0 31 DF 3F 1D 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000021D3FDF15C0, 16 bytes long.
Data: < 1ß? > 98 31 DF 3F 1D 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000021D3FDEC500, 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 0x0000021D3FDF1AC0, 16 bytes long.
Data: <p1ß? > 70 31 DF 3F 1D 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000021D3FDF3170, 992 bytes long.
Data: <À ß? ÅÞ? > C0 1A DF 3F 1D 02 00 00 00 C5 DE 3F 1D 02 00 00
{89} normal block at 0x0000021D3FDEC5C0, 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 0x0000021D3FDE7060, 16 bytes long.
Data: <À²Þ? > C0 B2 DE 3F 1D 02 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x0000021D3FDEB2C0, 40 bytes long.
Data: <`pÞ? ÀÅÞ? > 60 70 DE 3F 1D 02 00 00 C0 C5 DE 3F 1D 02 00 00
{66} normal block at 0x0000021D3FDE63E0, 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 0x0000021D3FDE69D0, 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 0x0000021D3FDE6D40, 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 0x0000021D3FDE6BB0, 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 0x0000021D3FDE65C0, 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 0x0000021D3FDE6980, 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 0x0000021D3FDE6250, 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 0x0000021D3FDE6610, 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 0x0000021D3FDE67F0, 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 0x0000021D3FDE62F0, 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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