Task 38597830

Name p38_A08_A06_r0_5-QUICO_ATM_GAFF2_NAGL_p38-0-6-RND2363_1
Workunit 31553177
Created 8 Apr 2026, 8:10:24 UTC
Sent 8 Apr 2026, 8:32:49 UTC
Report deadline 13 Apr 2026, 8:32:49 UTC
Received 9 Apr 2026, 14:34:44 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 0 (0x00000000)
Computer ID 643074
Run time 2 hours 5 min 36 sec
CPU time 1 hours 18 min 28 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 12,851.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 604.68 MB
Peak swap size 3.02 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:34:16 (29368): wrapper (7.9.26016): starting
10:34:16 (29368): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A06_0.pdb
QB_A08_A06_0.xml
QB_A08_A06.inpcrd
QB_A08_A06_input.yaml
QB_A08_A06.pdb
QB_A08_A06.prmtop
QB_A08_A06_sys.xml
run.bat
run.sh
10:34:18 (29368): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:34:18 (29368): 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.
15:23:38 (28232): wrapper (7.9.26016): starting
15:23:38 (28232): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1521} normal block at 0x0000020B057338A0, 8 bytes long.
 Data: <  n     > 00 00 6E 05 0B 02 00 00 
..\lib\diagnostics_win.cpp(417) : {299} normal block at 0x0000020B05734A50, 1080 bytes long.
 Data: < m              > B4 6D 00 00 CD CD CD CD B4 01 00 00 00 00 00 00 
Object dump complete.
21:46:25 (7836): wrapper (7.9.26016): starting
21:46:25 (7836): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
14:19:50 (28912): wrapper (7.9.26016): starting
14:19:50 (28912): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
16:03:35 (28016): wrapper (7.9.26016): starting
16:03:35 (28016): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
16:31:01 (28016): C:/Windows/system32/cmd.exe exited; CPU time 430.187500
16:31:01 (28016): app exit status: 0x40010004
16:31:01 (28016): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 20514842 bytes.
Dumping objects ->
{1610} normal block at 0x000002081DC030F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1599} normal block at 0x000002081DC03470, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1588} normal block at 0x000002081DC032B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1577} normal block at 0x000002081DC02EC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1566} normal block at 0x000002081DC03080, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1535} normal block at 0x000002081DBEEAC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1524} normal block at 0x000002081DBEDB60, 102 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) : {1521} normal block at 0x000002081DC042E0, 8 bytes long.
 Data: <  L     > 00 00 4C 1F 08 02 00 00 
{902} normal block at 0x000002081DBEB420, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{300} normal block at 0x000002081DC03A70, 8 bytes long.
 Data: <@J      > 40 4A C0 1D 08 02 00 00 
{291} normal block at 0x000002081DBFEC90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000002081DC03F20, 16 bytes long.
 Data: <HI              > 48 49 C0 1D 08 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002081DC03ED0, 16 bytes long.
 Data: < I              > 20 49 C0 1D 08 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002081DBFFC20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000002081DC04290, 16 bytes long.
 Data: < H              > F8 48 C0 1D 08 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002081DC03B60, 16 bytes long.
 Data: < H              > D0 48 C0 1D 08 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002081DC04240, 16 bytes long.
 Data: < H              > A8 48 C0 1D 08 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002081DC041F0, 16 bytes long.
 Data: < H              > 80 48 C0 1D 08 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002081DC02F30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000002081DC03B10, 16 bytes long.
 Data: <                > B8 E7 BE 1D 08 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002081DBFF620, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000002081DC03E80, 16 bytes long.
 Data: <                > 90 E7 BE 1D 08 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002081DC039D0, 16 bytes long.
 Data: <h               > 68 E7 BE 1D 08 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002081DC04420, 16 bytes long.
 Data: <@               > 40 E7 BE 1D 08 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002081DC03E30, 16 bytes long.
 Data: <                > 18 E7 BE 1D 08 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002081DC03DE0, 16 bytes long.
 Data: <                > F0 E6 BE 1D 08 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002081DC038E0, 16 bytes long.
 Data: <                > C8 E6 BE 1D 08 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002081DBFF140, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000002081DC03750, 16 bytes long.
 Data: <                > A0 E6 BE 1D 08 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002081DBEE6A0, 320 bytes long.
 Data: <P7      @       > 50 37 C0 1D 08 02 00 00 40 F1 BF 1D 08 02 00 00 
{270} normal block at 0x000002081DC043D0, 16 bytes long.
 Data: <`H              > 60 48 C0 1D 08 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002081DC03BB0, 16 bytes long.
 Data: <8H              > 38 48 C0 1D 08 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002081DBFF800, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000002081DC044C0, 16 bytes long.
 Data: < H              > 10 48 C0 1D 08 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002081DBFF260, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000002081DC03AC0, 16 bytes long.
 Data: <XG              > 58 47 C0 1D 08 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002081DC037A0, 16 bytes long.
 Data: <0G              > 30 47 C0 1D 08 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002081DC03840, 16 bytes long.
 Data: < G              > 08 47 C0 1D 08 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002081DC03D40, 16 bytes long.
 Data: < F              > E0 46 C0 1D 08 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002081DC03A20, 16 bytes long.
 Data: < F              > B8 46 C0 1D 08 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002081DC03D90, 16 bytes long.
 Data: < F              > 90 46 C0 1D 08 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002081DC03CF0, 16 bytes long.
 Data: < 0              > 10 30 C0 1D 08 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002081DC03010, 40 bytes long.
 Data: < <              > F0 3C C0 1D 08 02 00 00 C0 EA BE 1D 08 02 00 00 
{256} normal block at 0x000002081DC03CA0, 16 bytes long.
 Data: <pF              > 70 46 C0 1D 08 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002081DC03C00, 16 bytes long.
 Data: <HF              > 48 46 C0 1D 08 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002081DBFF080, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000002081DC03930, 16 bytes long.
 Data: < F              > 20 46 C0 1D 08 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002081DC04620, 992 bytes long.
 Data: <09              > 30 39 C0 1D 08 02 00 00 80 F0 BF 1D 08 02 00 00 
{88} normal block at 0x000002081DBFF980, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000002081DBFBBB0, 16 bytes long.
 Data: <P.              > 50 2E C0 1D 08 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000002081DC02E50, 40 bytes long.
 Data: <                > B0 BB BF 1D 08 02 00 00 80 F9 BF 1D 08 02 00 00 
{65} normal block at 0x000002081DBFBC50, 16 bytes long.
 Data: <                > 80 EA 02 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002081DBFBB10, 16 bytes long.
 Data: <@               > 40 E9 02 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002081DBFB520, 16 bytes long.
 Data: < W              > F8 57 FF 87 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002081DBFB890, 16 bytes long.
 Data: < W              > D8 57 FF 87 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002081DBFB480, 16 bytes long.
 Data: <P               > 50 04 FF 87 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002081DBFB1B0, 16 bytes long.
 Data: <0               > 30 04 FF 87 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002081DBFBB60, 16 bytes long.
 Data: <                > E0 02 FF 87 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002081DBFB930, 16 bytes long.
 Data: <                > 10 04 FF 87 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002081DBFB340, 16 bytes long.
 Data: <p               > 70 04 FF 87 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002081DBFB430, 16 bytes long.
 Data: <                > 18 C0 FD 87 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
<message>
upload failure: <file_xfer_error>
  <file_name>p38_A08_A06_r0_5-QUICO_ATM_GAFF2_NAGL_p38-0-6-RND2363_1_r295377488_0</file_name>
  <error_code>-240 (stat() failed)</error_code>
</file_xfer_error>
</message>
]]>


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