Task 38643486
| Name | shp2_A12_A26_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8353_2 |
| Workunit | 31589663 |
| Created | 7 May 2026, 14:50:57 UTC |
| Sent | 7 May 2026, 14:51:11 UTC |
| Report deadline | 12 May 2026, 14:51:11 UTC |
| Received | 7 May 2026, 15:37:43 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 595504 |
| Run time | 43 min 10 sec |
| CPU time | 39 min 38 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 35,332.97 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 796.04 MB |
| Peak swap size | 5.67 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>
10:55:03 (51280): wrapper (7.9.26016): starting
10:55:03 (51280): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A26_0.pdb
QB_A12_A26_0.xml
QB_A12_A26.inpcrd
QB_A12_A26_input.yaml
QB_A12_A26.pdb
QB_A12_A26.prmtop
QB_A12_A26_sys.xml
run.bat
run.sh
10:55:06 (51280): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:55:06 (51280): 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\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 'C:\ProgramData\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 "C:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\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
11:36:20 (51280): C:/Windows/system32/cmd.exe exited; CPU time 2378.296875
11:36:20 (51280): app exit status: 0x16
11:36:20 (51280): 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: 36404029 bytes.
Dumping objects ->
{3835203} normal block at 0x000001C3DE257E50, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835192} normal block at 0x000001C3DE257C20, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835181} normal block at 0x000001C3DE258550, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835170} normal block at 0x000001C3DE258940, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835159} normal block at 0x000001C3DE258470, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835128} normal block at 0x000001C3DFE2DEE0, 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) : {3835115} normal block at 0x000001C3DE229320, 8 bytes long.
Data: < ÞÃ > 00 00 1F DE C3 01 00 00
{3833957} normal block at 0x000001C3DE228F10, 8 bytes long.
Data: <à Øßà > E0 1F D8 DF C3 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001C3DE2328E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001C3DE216290, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000001C3DE233D80, 16 bytes long.
Data: <èY#ÞÃ > E8 59 23 DE C3 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C3DE234370, 16 bytes long.
Data: <ÀY#ÞÃ > C0 59 23 DE C3 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C3DE22D7F0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000001C3DE233CE0, 16 bytes long.
Data: < Y#ÞÃ > 98 59 23 DE C3 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C3DE233C90, 16 bytes long.
Data: <pY#ÞÃ > 70 59 23 DE C3 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C3DE233C40, 16 bytes long.
Data: <HY#ÞÃ > 48 59 23 DE C3 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C3DE233BA0, 16 bytes long.
Data: < Y#ÞÃ > 20 59 23 DE C3 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C3DE22FB10, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000001C3DE233970, 16 bytes long.
Data: <(b!ÞÃ > 28 62 21 DE C3 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C3DE22E390, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000001C3DE233830, 16 bytes long.
Data: < b!ÞÃ > 00 62 21 DE C3 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C3DE233740, 16 bytes long.
Data: <Øa!ÞÃ > D8 61 21 DE C3 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C3DE2339C0, 16 bytes long.
Data: <°a!ÞÃ > B0 61 21 DE C3 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C3DE233EC0, 16 bytes long.
Data: < a!ÞÃ > 88 61 21 DE C3 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C3DE233AB0, 16 bytes long.
Data: <`a!ÞÃ > 60 61 21 DE C3 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C3DE234320, 16 bytes long.
Data: <8a!ÞÃ > 38 61 21 DE C3 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C3DE22DC10, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000001C3DE233B50, 16 bytes long.
Data: < a!ÞÃ > 10 61 21 DE C3 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C3DE216110, 320 bytes long.
Data: <P;#ÞÃ Ü"ÞÃ > 50 3B 23 DE C3 01 00 00 10 DC 22 DE C3 01 00 00
{274} normal block at 0x000001C3DE233920, 16 bytes long.
Data: < Y#ÞÃ > 00 59 23 DE C3 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C3DE2338D0, 16 bytes long.
Data: <ØX#ÞÃ > D8 58 23 DE C3 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C3DE22DA30, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000001C3DE233880, 16 bytes long.
Data: <°X#ÞÃ > B0 58 23 DE C3 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C3DE22D970, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000001C3DE2342D0, 16 bytes long.
Data: <øW#ÞÃ > F8 57 23 DE C3 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C3DE2341E0, 16 bytes long.
Data: <ÐW#ÞÃ > D0 57 23 DE C3 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C3DE233A10, 16 bytes long.
Data: <¨W#ÞÃ > A8 57 23 DE C3 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C3DE234500, 16 bytes long.
Data: < W#ÞÃ > 80 57 23 DE C3 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C3DE233FB0, 16 bytes long.
Data: <XW#ÞÃ > 58 57 23 DE C3 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C3DE234190, 16 bytes long.
Data: <0W#ÞÃ > 30 57 23 DE C3 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C3DE233790, 16 bytes long.
Data: <Ðü"ÞÃ > D0 FC 22 DE C3 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C3DE22FCD0, 40 bytes long.
Data: < 7#Þà àÞâßà > 90 37 23 DE C3 01 00 00 E0 DE E2 DF C3 01 00 00
{260} normal block at 0x000001C3DE2336F0, 16 bytes long.
Data: < W#ÞÃ > 10 57 23 DE C3 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001C3DE234050, 16 bytes long.
Data: <èV#ÞÃ > E8 56 23 DE C3 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001C3DE22E150, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000001C3DE2344B0, 16 bytes long.
Data: <ÀV#ÞÃ > C0 56 23 DE C3 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001C3DE2356C0, 992 bytes long.
Data: <°D#ÞÃ Pá"ÞÃ > B0 44 23 DE C3 01 00 00 50 E1 22 DE C3 01 00 00
{92} normal block at 0x000001C3DE22D790, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001C3DE228790, 16 bytes long.
Data: < ú"ÞÃ > A0 FA 22 DE C3 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001C3DE22FAA0, 40 bytes long.
Data: < ‡"ÞÃ ×"ÞÃ > 90 87 22 DE C3 01 00 00 90 D7 22 DE C3 01 00 00
{69} normal block at 0x000001C3DE229500, 16 bytes long.
Data: < ê'ï÷ > 80 EA 27 EF F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C3DE228C90, 16 bytes long.
Data: <@é'ï÷ > 40 E9 27 EF F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C3DE228E70, 16 bytes long.
Data: <øW$ï÷ > F8 57 24 EF F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C3DE228EC0, 16 bytes long.
Data: <ØW$ï÷ > D8 57 24 EF F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C3DE229460, 16 bytes long.
Data: <P $ï÷ > 50 04 24 EF F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C3DE2286F0, 16 bytes long.
Data: <0 $ï÷ > 30 04 24 EF F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C3DE2290F0, 16 bytes long.
Data: <à $ï÷ > E0 02 24 EF F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C3DE228DD0, 16 bytes long.
Data: < $ï÷ > 10 04 24 EF F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001C3DE229410, 16 bytes long.
Data: <p $ï÷ > 70 04 24 EF F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001C3DE228BA0, 16 bytes long.
Data: < À"ï÷ > 18 C0 22 EF F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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