Task 38612473
| Name | hif2a_A27_A12_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-5-6-RND1899_0 |
| Workunit | 31565080 |
| Created | 16 Apr 2026, 7:42:56 UTC |
| Sent | 16 Apr 2026, 7:42:59 UTC |
| Report deadline | 21 Apr 2026, 7:42:59 UTC |
| Received | 16 Apr 2026, 8:53:46 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 597137 |
| Run time | 1 hours 8 min 36 sec |
| CPU time | 11 min 32 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,775.88 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 458.04 MB |
| Peak swap size | 8.10 GB |
| Peak disk usage | 2.89 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>
02:43:49 (3388): wrapper (7.9.26016): starting
02:43:49 (3388): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A12_0.pdb
QB_A27_A12_0.xml
QB_A27_A12.inpcrd
QB_A27_A12_input.yaml
QB_A27_A12.pdb
QB_A27_A12.prmtop
QB_A27_A12_sys.xml
run.bat
run.sh
02:43:50 (3388): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:43:50 (3388): 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
03:51:48 (3388): C:/Windows/system32/cmd.exe exited; CPU time 692.859375
03:51:48 (3388): app exit status: 0x16
03:51:48 (3388): called boinc_finish(195)
0 bytes in 0 Free Blocks.
766 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: 63997911 bytes.
Dumping objects ->
{3835243} normal block at 0x0000021E2A043110, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835232} normal block at 0x0000021E2A042700, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835221} normal block at 0x0000021E2A042CB0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835210} normal block at 0x0000021E28400E40, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835199} normal block at 0x0000021E28400D60, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835168} normal block at 0x0000021E2A0EAC00, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835157} normal block at 0x0000021E283EEB00, 255 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) : {3835154} normal block at 0x0000021E283FCEC0, 8 bytes long.
Data: < 9( > 00 00 39 28 1E 02 00 00
{3834555} normal block at 0x0000021E283EF3C0, 255 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833951} normal block at 0x0000021E283FC5B0, 8 bytes long.
Data: <@ * > 40 19 04 2A 1E 02 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000021E283EF8C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000021E283EB8A0, 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 0x0000021E28402620, 16 bytes long.
Data: <x6@( > 78 36 40 28 1E 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000021E28402C60, 16 bytes long.
Data: <P6@( > 50 36 40 28 1E 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000021E283FDC20, 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 0x0000021E284025D0, 16 bytes long.
Data: <(6@( > 28 36 40 28 1E 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000021E28402530, 16 bytes long.
Data: < 6@( > 00 36 40 28 1E 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000021E28402940, 16 bytes long.
Data: <Ø5@( > D8 35 40 28 1E 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000021E28402760, 16 bytes long.
Data: <°5@( > B0 35 40 28 1E 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000021E28400740, 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 0x0000021E284024E0, 16 bytes long.
Data: <x³>( > 78 B3 3E 28 1E 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000021E283FE2E0, 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 0x0000021E28402A80, 16 bytes long.
Data: <P³>( > 50 B3 3E 28 1E 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000021E28402440, 16 bytes long.
Data: <(³>( > 28 B3 3E 28 1E 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000021E284023F0, 16 bytes long.
Data: < ³>( > 00 B3 3E 28 1E 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000021E28402580, 16 bytes long.
Data: <ز>( > D8 B2 3E 28 1E 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000021E28402C10, 16 bytes long.
Data: <°²>( > B0 B2 3E 28 1E 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000021E28402AD0, 16 bytes long.
Data: < ²>( > 88 B2 3E 28 1E 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000021E283FE280, 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 0x0000021E284023A0, 16 bytes long.
Data: <`²>( > 60 B2 3E 28 1E 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000021E283EB260, 320 bytes long.
Data: < #@( â?( > A0 23 40 28 1E 02 00 00 80 E2 3F 28 1E 02 00 00
{271} normal block at 0x0000021E28402B70, 16 bytes long.
Data: < 5@( > 90 35 40 28 1E 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000021E28402670, 16 bytes long.
Data: <h5@( > 68 35 40 28 1E 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000021E283FD740, 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 0x0000021E284021C0, 16 bytes long.
Data: <@5@( > 40 35 40 28 1E 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000021E283FDC80, 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 0x0000021E28402990, 16 bytes long.
Data: < 4@( > 88 34 40 28 1E 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000021E28402DF0, 16 bytes long.
Data: <`4@( > 60 34 40 28 1E 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000021E28402350, 16 bytes long.
Data: <84@( > 38 34 40 28 1E 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000021E284020D0, 16 bytes long.
Data: < 4@( > 10 34 40 28 1E 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000021E28402490, 16 bytes long.
Data: <è3@( > E8 33 40 28 1E 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000021E28402210, 16 bytes long.
Data: <À3@( > C0 33 40 28 1E 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000021E28402BC0, 16 bytes long.
Data: <0 @( > 30 0B 40 28 1E 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000021E28400B30, 40 bytes long.
Data: <À+@( ¬ * > C0 2B 40 28 1E 02 00 00 00 AC 0E 2A 1E 02 00 00
{257} normal block at 0x0000021E28402170, 16 bytes long.
Data: < 3@( > A0 33 40 28 1E 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000021E28402300, 16 bytes long.
Data: <x3@( > 78 33 40 28 1E 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000021E283FD6E0, 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 0x0000021E28402080, 16 bytes long.
Data: <P3@( > 50 33 40 28 1E 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000021E28403350, 992 bytes long.
Data: < @( àÖ?( > 80 20 40 28 1E 02 00 00 E0 D6 3F 28 1E 02 00 00
{89} normal block at 0x0000021E283FDAA0, 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 0x0000021E283FD0A0, 16 bytes long.
Data: <P @( > 50 0A 40 28 1E 02 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x0000021E28400A50, 40 bytes long.
Data: < Ð?(  Ú?( > A0 D0 3F 28 1E 02 00 00 A0 DA 3F 28 1E 02 00 00
{66} normal block at 0x0000021E283FD050, 16 bytes long.
Data: < êxÔ÷ > 80 EA 78 D4 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000021E283FCE20, 16 bytes long.
Data: <@éxÔ÷ > 40 E9 78 D4 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000021E283FC600, 16 bytes long.
Data: <øWuÔ÷ > F8 57 75 D4 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000021E283FCCE0, 16 bytes long.
Data: <ØWuÔ÷ > D8 57 75 D4 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000021E283FC420, 16 bytes long.
Data: <P uÔ÷ > 50 04 75 D4 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000021E283FCA60, 16 bytes long.
Data: <0 uÔ÷ > 30 04 75 D4 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000021E283FD000, 16 bytes long.
Data: <à uÔ÷ > E0 02 75 D4 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000021E283FC650, 16 bytes long.
Data: < uÔ÷ > 10 04 75 D4 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000021E283FD2D0, 16 bytes long.
Data: <p uÔ÷ > 70 04 75 D4 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000021E283FC880, 16 bytes long.
Data: < ÀsÔ÷ > 18 C0 73 D4 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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