Task 38644711

Name shp2_A03_A13_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3102_9
Workunit 31589601
Created 9 May 2026, 8:25:20 UTC
Sent 9 May 2026, 8:25:22 UTC
Report deadline 14 May 2026, 8:25:22 UTC
Received 9 May 2026, 9:50:03 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 485535
Run time 17 min 33 sec
CPU time 14 min 33 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 16,201.71 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 761.39 MB
Peak swap size 2.48 GB
Peak disk usage 2.81 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
System operacyjny nie moze uruchomic (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
11:33:48 (16136): wrapper (7.9.26016): starting
11:33:48 (16136): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A13_0.pdb
QB_A03_A13_0.xml
QB_A03_A13.inpcrd
QB_A03_A13_input.yaml
QB_A03_A13.pdb
QB_A03_A13.prmtop
QB_A03_A13_sys.xml
run.bat
run.sh
11:33:50 (16136): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:33:50 (16136): 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
11:49:26 (16136): C:/Windows/system32/cmd.exe exited; CPU time 873.421875
11:49:26 (16136): app exit status: 0x16
11:49:26 (16136): 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: 12130189 bytes.
Dumping objects ->
{3835180} normal block at 0x0000020DA30715A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835169} normal block at 0x0000020DA3070CE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835158} normal block at 0x0000020DA3070DC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835147} normal block at 0x0000020DA3071920, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835136} normal block at 0x0000020DA3070EA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835105} normal block at 0x0000020DA3162420, 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) : {3835092} normal block at 0x0000020DA16165D0, 8 bytes long.
 Data: <  &#240;     > 00 00 F0 A2 0D 02 00 00 
{3833947} normal block at 0x0000020DA1616A30, 8 bytes long.
 Data: <p&#217; &#163;    > 70 D9 0E A3 0D 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000020DA16219C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020DA160B510, 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 0x0000020DA1623270, 16 bytes long.
 Data: <&#248;;b             > F8 3B 62 A1 0D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020DA1622BE0, 16 bytes long.
 Data: <&#208;;b             > D0 3B 62 A1 0D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020DA161C8D0, 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 0x0000020DA1623630, 16 bytes long.
 Data: <&#168;;b             > A8 3B 62 A1 0D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020DA1622B90, 16 bytes long.
 Data: < ;b             > 80 3B 62 A1 0D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020DA1623770, 16 bytes long.
 Data: <X;b             > 58 3B 62 A1 0D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020DA1622D20, 16 bytes long.
 Data: <0;b             > 30 3B 62 A1 0D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020DA161B0F0, 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 0x0000020DA1622960, 16 bytes long.
 Data: <&#216;[`             > D8 5B 60 A1 0D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020DA161D0B0, 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 0x0000020DA1623590, 16 bytes long.
 Data: <&#176;[`             > B0 5B 60 A1 0D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020DA16233B0, 16 bytes long.
 Data: < [`             > 88 5B 60 A1 0D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020DA1622AA0, 16 bytes long.
 Data: <`[`             > 60 5B 60 A1 0D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020DA1623360, 16 bytes long.
 Data: <8[`             > 38 5B 60 A1 0D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020DA1622EB0, 16 bytes long.
 Data: < [`             > 10 5B 60 A1 0D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020DA1622F00, 16 bytes long.
 Data: <&#232;Z`             > E8 5A 60 A1 0D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020DA161CC90, 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 0x0000020DA16230E0, 16 bytes long.
 Data: <&#192;Z`             > C0 5A 60 A1 0D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020DA1605AC0, 320 bytes long.
 Data: <&#224;0b      &#204;a     > E0 30 62 A1 0D 02 00 00 90 CC 61 A1 0D 02 00 00 
{269} normal block at 0x0000020DA1623720, 16 bytes long.
 Data: < ;b             > 10 3B 62 A1 0D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020DA1623220, 16 bytes long.
 Data: <&#232;:b             > E8 3A 62 A1 0D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020DA161D050, 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 0x0000020DA1622A00, 16 bytes long.
 Data: <&#192;:b             > C0 3A 62 A1 0D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020DA161CE70, 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 0x0000020DA16235E0, 16 bytes long.
 Data: < :b             > 08 3A 62 A1 0D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020DA1623810, 16 bytes long.
 Data: <&#224;9b             > E0 39 62 A1 0D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020DA1623860, 16 bytes long.
 Data: <&#184;9b             > B8 39 62 A1 0D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020DA1623090, 16 bytes long.
 Data: < 9b             > 90 39 62 A1 0D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020DA1622E60, 16 bytes long.
 Data: <h9b             > 68 39 62 A1 0D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020DA16229B0, 16 bytes long.
 Data: <@9b             > 40 39 62 A1 0D 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020DA16236D0, 16 bytes long.
 Data: <&#224;&#180;a             > E0 B4 61 A1 0D 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020DA161B4E0, 40 bytes long.
 Data: <&#208;6b      $ &#163;    > D0 36 62 A1 0D 02 00 00 20 24 16 A3 0D 02 00 00 
{255} normal block at 0x0000020DA1623130, 16 bytes long.
 Data: < 9b             > 20 39 62 A1 0D 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000020DA16234F0, 16 bytes long.
 Data: <&#248;8b             > F8 38 62 A1 0D 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000020DA161CF30, 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 0x0000020DA16232C0, 16 bytes long.
 Data: <&#208;8b             > D0 38 62 A1 0D 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000020DA16238D0, 992 bytes long.
 Data: <&#192;2b     0&#207;a     > C0 32 62 A1 0D 02 00 00 30 CF 61 A1 0D 02 00 00 
{87} normal block at 0x0000020DA161D110, 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 0x0000020DA1616E40, 16 bytes long.
 Data: <&#176; a             > B0 B2 61 A1 0D 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000020DA161B2B0, 40 bytes long.
 Data: <@na      &#209;a     > 40 6E 61 A1 0D 02 00 00 10 D1 61 A1 0D 02 00 00 
{64} normal block at 0x0000020DA16164E0, 16 bytes long.
 Data: < &#234;&#146;&#211;&#247;           > 80 EA 92 D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020DA16163A0, 16 bytes long.
 Data: <@&#233;&#146;&#211;&#247;           > 40 E9 92 D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020DA1616FD0, 16 bytes long.
 Data: <&#248;W&#143;&#211;&#247;           > F8 57 8F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020DA1616EE0, 16 bytes long.
 Data: <&#216;W&#143;&#211;&#247;           > D8 57 8F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020DA16169E0, 16 bytes long.
 Data: <P &#143;&#211;&#247;           > 50 04 8F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000020DA1616990, 16 bytes long.
 Data: <0 &#143;&#211;&#247;           > 30 04 8F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000020DA16163F0, 16 bytes long.
 Data: <&#224; &#143;&#211;&#247;           > E0 02 8F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000020DA1616670, 16 bytes long.
 Data: <  &#143;&#211;&#247;           > 10 04 8F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000020DA16166C0, 16 bytes long.
 Data: <p &#143;&#211;&#247;           > 70 04 8F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000020DA1616B20, 16 bytes long.
 Data: < &#192;&#141;&#211;&#247;           > 18 C0 8D D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra