Task 38688333

Name test_603-GPUGRID_TEST_ATM_40STEP_20261023-28-40-RND8577_0
Workunit 31629688
Created 28 Oct 2026, 13:11:14 UTC
Sent 28 Oct 2026, 13:11:18 UTC
Report deadline 2 Nov 2026, 13:11:18 UTC
Received 28 Oct 2026, 19:06:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 593978
Run time 40 min 9 sec
CPU time 37 min 52 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 16,492.58 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 711.71 MB
Peak swap size 12.92 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
13:11:25 (1180): wrapper (7.9.26016): starting
13:11:25 (1180): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
13:11:27 (1180): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:11:27 (1180): 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\7\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\7\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835136} normal block at 0x000001C095F87160, 8 bytes long.
 Data: <        > 00 00 F4 95 C0 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x000001C097C34AA0, 1080 bytes long.
 Data: < a      (       > 80 61 00 00 CD CD CD CD 28 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001C095F91500, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
14:04:33 (20528): wrapper (7.9.26016): starting
14:04:33 (20528): 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\7\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1485} normal block at 0x0000026EC9612E70, 8 bytes long.
 Data: <    n   > 00 00 10 CB 6E 02 00 00 
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x0000026EC9613840, 1080 bytes long.
 Data: < P      H       > A0 50 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
14:27:06 (11940): wrapper (7.9.26016): starting
14:27:06 (11940): 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\7\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1485} normal block at 0x0000018433882E50, 8 bytes long.
 Data: <   3    > 00 00 82 33 84 01 00 00 
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x00000184338839E0, 1080 bytes long.
 Data: <4Q      P       > 34 51 00 00 CD CD CD CD 50 01 00 00 00 00 00 00 
Object dump complete.
14:43:53 (5624): wrapper (7.9.26016): starting
14:43:53 (5624): 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\7\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1485} normal block at 0x000001F5E4F42BA0, 8 bytes long.
 Data: <        > 00 00 F1 E4 F5 01 00 00 
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x000001F5E4F43CD0, 1080 bytes long.
 Data: < 3      \       > A8 33 00 00 CD CD CD CD 5C 01 00 00 00 00 00 00 
Object dump complete.
15:01:27 (25592): wrapper (7.9.26016): starting
15:01:27 (25592): 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\7\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
15:05:22 (25592): C:/Windows/system32/cmd.exe exited; CPU time 202.781250
15:05:22 (25592): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 3858463 bytes.
Dumping objects ->
{1574} normal block at 0x000001AA55C4C780, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1563} normal block at 0x000001AA55C4CD30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1552} normal block at 0x000001AA55C4CB00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1541} normal block at 0x000001AA55C4CCC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1530} normal block at 0x000001AA55C4CC50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1499} normal block at 0x000001AA55C4C480, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1488} normal block at 0x000001AA55C4C3E0, 85 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) : {1485} normal block at 0x000001AA55C52650, 8 bytes long.
 Data: <   U    > 00 00 B9 55 AA 01 00 00 
{882} normal block at 0x000001AA55C3BB50, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{302} normal block at 0x000001AA55C522E0, 8 bytes long.
 Data: < 7 U    > 00 37 C5 55 AA 01 00 00 
{293} normal block at 0x000001AA55C35CE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001AA55C52D80, 16 bytes long.
 Data: < 6 U            > 08 36 C5 55 AA 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001AA55C52D30, 16 bytes long.
 Data: < 5 U            > E0 35 C5 55 AA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001AA55C4D920, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001AA55C52880, 16 bytes long.
 Data: < 5 U            > B8 35 C5 55 AA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001AA55C52560, 16 bytes long.
 Data: < 5 U            > 90 35 C5 55 AA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001AA55C52AB0, 16 bytes long.
 Data: <h5 U            > 68 35 C5 55 AA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001AA55C52A60, 16 bytes long.
 Data: <@5 U            > 40 35 C5 55 AA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001AA55C4C6A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001AA55C52A10, 16 bytes long.
 Data: <x\ U            > 78 5C C3 55 AA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AA55C4DD40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001AA55C521F0, 16 bytes long.
 Data: <P\ U            > 50 5C C3 55 AA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001AA55C52830, 16 bytes long.
 Data: <(\ U            > 28 5C C3 55 AA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001AA55C52CE0, 16 bytes long.
 Data: < \ U            > 00 5C C3 55 AA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001AA55C527E0, 16 bytes long.
 Data: < [ U            > D8 5B C3 55 AA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001AA55C52BA0, 16 bytes long.
 Data: < [ U            > B0 5B C3 55 AA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001AA55C529C0, 16 bytes long.
 Data: < [ U            > 88 5B C3 55 AA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AA55C4D980, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001AA55C52150, 16 bytes long.
 Data: <`[ U            > 60 5B C3 55 AA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001AA55C35B60, 320 bytes long.
 Data: <P! U       U    > 50 21 C5 55 AA 01 00 00 80 D9 C4 55 AA 01 00 00 
{272} normal block at 0x000001AA55C520B0, 16 bytes long.
 Data: < 5 U            > 20 35 C5 55 AA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001AA55C52510, 16 bytes long.
 Data: < 4 U            > F8 34 C5 55 AA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001AA55C4D860, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001AA55C526A0, 16 bytes long.
 Data: < 4 U            > D0 34 C5 55 AA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001AA55C4DC20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001AA55C521A0, 16 bytes long.
 Data: < 4 U            > 18 34 C5 55 AA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AA55C52B00, 16 bytes long.
 Data: < 3 U            > F0 33 C5 55 AA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001AA55C52C90, 16 bytes long.
 Data: < 3 U            > C8 33 C5 55 AA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AA55C524C0, 16 bytes long.
 Data: < 3 U            > A0 33 C5 55 AA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001AA55C52E20, 16 bytes long.
 Data: <x3 U            > 78 33 C5 55 AA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001AA55C52470, 16 bytes long.
 Data: <P3 U            > 50 33 C5 55 AA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001AA55C52010, 16 bytes long.
 Data: <   U            > 90 CA C4 55 AA 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001AA55C4CA90, 40 bytes long.
 Data: <   U       U    > 10 20 C5 55 AA 01 00 00 80 C4 C4 55 AA 01 00 00 
{258} normal block at 0x000001AA55C52BF0, 16 bytes long.
 Data: <03 U            > 30 33 C5 55 AA 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001AA55C51FC0, 16 bytes long.
 Data: < 3 U            > 08 33 C5 55 AA 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001AA55C4D3E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001AA55C52790, 16 bytes long.
 Data: < 2 U            > E0 32 C5 55 AA 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001AA55C532E0, 992 bytes long.
 Data: < ' U       U    > 90 27 C5 55 AA 01 00 00 E0 D3 C4 55 AA 01 00 00 
{90} normal block at 0x000001AA55C4DBC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001AA55C46610, 16 bytes long.
 Data: <p  U            > 70 CB C4 55 AA 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001AA55C4CB70, 40 bytes long.
 Data: < f U       U    > 10 66 C4 55 AA 01 00 00 C0 DB C4 55 AA 01 00 00 
{67} normal block at 0x000001AA55C46B10, 16 bytes long.
 Data: <                > 80 EA BC 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001AA55C46660, 16 bytes long.
 Data: <@               > 40 E9 BC 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001AA55C46F70, 16 bytes long.
 Data: < W              > F8 57 B9 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001AA55C470B0, 16 bytes long.
 Data: < W              > D8 57 B9 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001AA55C46570, 16 bytes long.
 Data: <P               > 50 04 B9 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001AA55C47240, 16 bytes long.
 Data: <0               > 30 04 B9 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001AA55C46480, 16 bytes long.
 Data: <                > E0 02 B9 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001AA55C471A0, 16 bytes long.
 Data: <                > 10 04 B9 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001AA55C464D0, 16 bytes long.
 Data: <p               > 70 04 B9 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001AA55C47010, 16 bytes long.
 Data: <                > 18 C0 B7 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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