Task 38667446

Name test_9-GPUGRID_TEST_ATM_40STEP_20261023-5-40-RND7788_0
Workunit 31610071
Created 25 Oct 2026, 7:56:27 UTC
Sent 25 Oct 2026, 7:56:34 UTC
Report deadline 30 Oct 2026, 7:56:34 UTC
Received 25 Oct 2026, 11:13:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 640055
Run time 20 min 27 sec
CPU time 19 min 21 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 46,380.59 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 718.57 MB
Peak swap size 11.50 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:38:36 (11060): wrapper (7.9.26016): starting
09:38:36 (11060): 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
09:38:37 (11060): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:38:37 (11060): 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\14\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\14\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) : {3835104} normal block at 0x000002D23388F8C0, 8 bytes long.
 Data: <   3    > 00 00 83 33 D2 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x000002D2355F58C0, 1080 bytes long.
 Data: <                > BC 19 00 00 CD CD CD CD 80 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002D233885EF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
10:20:46 (8556): wrapper (7.9.26016): starting
10:20:46 (8556): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\14\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1452} normal block at 0x0000014272BE5840, 8 bytes long.
 Data: <   rB   > 00 00 BA 72 42 01 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x0000014272BE3D00, 1080 bytes long.
 Data: < ^      H       > F0 5E 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
10:36:06 (23200): wrapper (7.9.26016): starting
10:36:06 (23200): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\14\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1452} normal block at 0x00000234D0D453B0, 8 bytes long.
 Data: <    4   > 00 00 CF D0 34 02 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x00000234D0D43D70, 1080 bytes long.
 Data: <\       H       > 5C 12 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
10:46:14 (11392): wrapper (7.9.26016): starting
10:46:14 (11392): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\14\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1452} normal block at 0x0000020BE9EB5610, 8 bytes long.
 Data: <  7     > 00 00 37 EA 0B 02 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x0000020BE9EB3D00, 1080 bytes long.
 Data: < :      T       > B4 3A 00 00 CD CD CD CD 54 01 00 00 00 00 00 00 
Object dump complete.
11:17:34 (17232): wrapper (7.9.26016): starting
11:17:34 (17232): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\14\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1452} normal block at 0x000001C46B3C5D60, 8 bytes long.
 Data: <   k    > 00 00 85 6B C4 01 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x000001C46B3C4280, 1080 bytes long.
 Data: < F      H       > 14 46 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
12:09:50 (17404): wrapper (7.9.26016): starting
12:09:50 (17404): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\14\tmp" existiert bereits.
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
12:13:16 (17404): C:/Windows/system32/cmd.exe exited; CPU time 191.750000
12:13:16 (17404): called boinc_finish(0)
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: 3327219 bytes.
Dumping objects ->
{1540} normal block at 0x000002B1F7EA40E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1529} normal block at 0x000002B1F7EA4460, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1518} normal block at 0x000002B1F7EA4150, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1507} normal block at 0x000002B1F7EA43F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1496} normal block at 0x000002B1F7EA4690, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1465} normal block at 0x000002B1F7E8FF50, 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) : {1452} normal block at 0x000002B1F7EA50D0, 8 bytes long.
 Data: <  H     > 00 00 48 F8 B1 02 00 00 
{303} normal block at 0x000002B1F7EA4E00, 8 bytes long.
 Data: < 9      > A0 39 EA F7 B1 02 00 00 
{294} normal block at 0x000002B1F7E8EEF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000002B1F7EA5080, 16 bytes long.
 Data: < Z              > F8 5A EA F7 B1 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002B1F7EA4D10, 16 bytes long.
 Data: < Z              > D0 5A EA F7 B1 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002B1F7EA0390, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000002B1F7EA48B0, 16 bytes long.
 Data: < Z              > A8 5A EA F7 B1 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002B1F7EA5620, 16 bytes long.
 Data: < Z              > 80 5A EA F7 B1 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002B1F7EA4FE0, 16 bytes long.
 Data: <XZ              > 58 5A EA F7 B1 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002B1F7EA4F90, 16 bytes long.
 Data: <0Z              > 30 5A EA F7 B1 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002B1F7EA41C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000002B1F7EA4D60, 16 bytes long.
 Data: <                > C8 0B E9 F7 B1 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002B1F7EA0630, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000002B1F7EA55D0, 16 bytes long.
 Data: <                > A0 0B E9 F7 B1 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002B1F7EA53A0, 16 bytes long.
 Data: <x               > 78 0B E9 F7 B1 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002B1F7EA4EF0, 16 bytes long.
 Data: <P               > 50 0B E9 F7 B1 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002B1F7EA4F40, 16 bytes long.
 Data: <(               > 28 0B E9 F7 B1 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002B1F7EA5530, 16 bytes long.
 Data: <                > 00 0B E9 F7 B1 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002B1F7EA4C20, 16 bytes long.
 Data: <                > D8 0A E9 F7 B1 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002B1F7EA0330, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000002B1F7EA4EA0, 16 bytes long.
 Data: <                > B0 0A E9 F7 B1 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002B1F7E90AB0, 320 bytes long.
 Data: < N      0       > A0 4E EA F7 B1 02 00 00 30 03 EA F7 B1 02 00 00 
{273} normal block at 0x000002B1F7EA5300, 16 bytes long.
 Data: < Z              > 10 5A EA F7 B1 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002B1F7EA4DB0, 16 bytes long.
 Data: < Y              > E8 59 EA F7 B1 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002B1F7EA0030, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000002B1F7EA49F0, 16 bytes long.
 Data: < Y              > C0 59 EA F7 B1 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002B1F7E9FC70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000002B1F7EA5440, 16 bytes long.
 Data: < Y              > 08 59 EA F7 B1 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002B1F7EA4CC0, 16 bytes long.
 Data: < X              > E0 58 EA F7 B1 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002B1F7EA5670, 16 bytes long.
 Data: < X              > B8 58 EA F7 B1 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002B1F7EA4AE0, 16 bytes long.
 Data: < X              > 90 58 EA F7 B1 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002B1F7EA5490, 16 bytes long.
 Data: <hX              > 68 58 EA F7 B1 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002B1F7EA5030, 16 bytes long.
 Data: <@X              > 40 58 EA F7 B1 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002B1F7EA4C70, 16 bytes long.
 Data: < G              > 00 47 EA F7 B1 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002B1F7EA4700, 40 bytes long.
 Data: <pL      P       > 70 4C EA F7 B1 02 00 00 50 FF E8 F7 B1 02 00 00 
{259} normal block at 0x000002B1F7EA4B80, 16 bytes long.
 Data: < X              > 20 58 EA F7 B1 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002B1F7EA4BD0, 16 bytes long.
 Data: < W              > F8 57 EA F7 B1 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002B1F7E9FC10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000002B1F7EA54E0, 16 bytes long.
 Data: < W              > D0 57 EA F7 B1 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002B1F7EA57D0, 992 bytes long.
 Data: < T              > E0 54 EA F7 B1 02 00 00 10 FC E9 F7 B1 02 00 00 
{91} normal block at 0x000002B1F7EA04B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000002B1F7E9EC40, 16 bytes long.
 Data: <`               > 60 DB E8 F7 B1 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002B1F7E8DB60, 40 bytes long.
 Data: <@               > 40 EC E9 F7 B1 02 00 00 B0 04 EA F7 B1 02 00 00 
{68} normal block at 0x000002B1F7E9F870, 16 bytes long.
 Data: <                > 80 EA A4 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002B1F7E9F410, 16 bytes long.
 Data: <@               > 40 E9 A4 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002B1F7E9EF60, 16 bytes long.
 Data: < W              > F8 57 A1 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002B1F7E9F8C0, 16 bytes long.
 Data: < W              > D8 57 A1 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002B1F7E9F5F0, 16 bytes long.
 Data: <P               > 50 04 A1 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002B1F7E9EDD0, 16 bytes long.
 Data: <0               > 30 04 A1 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002B1F7E9F6E0, 16 bytes long.
 Data: <                > E0 02 A1 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002B1F7E9F190, 16 bytes long.
 Data: <                > 10 04 A1 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002B1F7E9F1E0, 16 bytes long.
 Data: <p               > 70 04 A1 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002B1F7E9EB00, 16 bytes long.
 Data: <                > 18 C0 9F EB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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