Task 38683137

Name test_27-GPUGRID_TEST_ATM_40STEP_20261023-23-40-RND4389_0
Workunit 31624716
Created 27 Oct 2026, 10:36:10 UTC
Sent 27 Oct 2026, 10:36:14 UTC
Report deadline 1 Nov 2026, 10:36:14 UTC
Received 27 Oct 2026, 22:02:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 593978
Run time 40 min 54 sec
CPU time 40 min 24 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 692.05 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>
14:10:10 (8448): wrapper (7.9.26016): starting
14:10:10 (8448): 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
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835136} normal block at 0x000002CA4C596FD0, 8 bytes long.
 Data: <  QL    > 00 00 51 4C CA 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x000002CA4E405700, 1080 bytes long.
 Data: <P>      x       > 50 3E 00 00 CD CD CD CD 78 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002CA4C5A1500, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
14:41:05 (364): wrapper (7.9.26016): starting
14:41:05 (364): 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
14:41:07 (364): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:41:07 (364): 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\36\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\36\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) : {1484} normal block at 0x000001C1205D3E90, 8 bytes long.
 Data: <  S     > 00 00 53 20 C1 01 00 00 
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x000001C1205D2D40, 1080 bytes long.
 Data: <<`      H       > 3C 60 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
15:46:40 (19196): wrapper (7.9.26016): starting
15:46:40 (19196): 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\36\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 0x000001D01E282C30, 8 bytes long.
 Data: <        > 00 00 1B 1E D0 01 00 00 
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x000001D01E2839F0, 1080 bytes long.
 Data: <@[      H       > 40 5B 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
16:42:29 (13328): wrapper (7.9.26016): starting
16:42:29 (13328): 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\36\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 0x0000021A50B12C40, 8 bytes long.
 Data: <   P    > 00 00 AB 50 1A 02 00 00 
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x0000021A50B13700, 1080 bytes long.
 Data: < *      H       > 00 2A 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
17:22:18 (23204): wrapper (7.9.26016): starting
17:22:18 (23204): 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\36\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
18:00:54 (23204): C:/Windows/system32/cmd.exe exited; CPU time 2321.562500
18:00:54 (23204): 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: 41194438 bytes.
Dumping objects ->
{1574} normal block at 0x0000029B78A3C750, 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 0x0000029B78A3CC20, 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 0x0000029B78A3C9F0, 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 0x0000029B78A3C980, 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 0x0000029B78A3CB40, 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 0x0000029B78A2AFB0, 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 0x0000029B78A2AF10, 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 0x0000029B78A42C20, 8 bytes long.
 Data: <   x    > 00 00 99 78 9B 02 00 00 
{882} normal block at 0x0000029B78A434B0, 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 0x0000029B78A42CC0, 8 bytes long.
 Data: < 9 x    > E0 39 A4 78 9B 02 00 00 
{293} normal block at 0x0000029B78A26300, 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 0x0000029B78A42950, 16 bytes long.
 Data: < 8 x            > E8 38 A4 78 9B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000029B78A42720, 16 bytes long.
 Data: < 8 x            > C0 38 A4 78 9B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000029B78A3CFB0, 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 0x0000029B78A42FE0, 16 bytes long.
 Data: < 8 x            > 98 38 A4 78 9B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000029B78A43350, 16 bytes long.
 Data: <p8 x            > 70 38 A4 78 9B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000029B78A42F90, 16 bytes long.
 Data: <H8 x            > 48 38 A4 78 9B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000029B78A426D0, 16 bytes long.
 Data: < 8 x            > 20 38 A4 78 9B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000029B78A3CD70, 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 0x0000029B78A42C70, 16 bytes long.
 Data: <   x            > 08 C6 A3 78 9B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029B78A3D310, 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 0x0000029B78A42680, 16 bytes long.
 Data: <   x            > E0 C5 A3 78 9B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029B78A42F40, 16 bytes long.
 Data: <   x            > B8 C5 A3 78 9B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000029B78A42AE0, 16 bytes long.
 Data: <   x            > 90 C5 A3 78 9B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029B78A42A40, 16 bytes long.
 Data: <h  x            > 68 C5 A3 78 9B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029B78A42540, 16 bytes long.
 Data: <@  x            > 40 C5 A3 78 9B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000029B78A42B80, 16 bytes long.
 Data: <   x            > 18 C5 A3 78 9B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029B78A3D430, 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 0x0000029B78A425E0, 16 bytes long.
 Data: <   x            > F0 C4 A3 78 9B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029B78A3C4F0, 320 bytes long.
 Data: < % x    0  x    > E0 25 A4 78 9B 02 00 00 30 D4 A3 78 9B 02 00 00 
{272} normal block at 0x0000029B78A424F0, 16 bytes long.
 Data: < 8 x            > 00 38 A4 78 9B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000029B78A42EF0, 16 bytes long.
 Data: < 7 x            > D8 37 A4 78 9B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000029B78A3CF50, 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 0x0000029B78A42860, 16 bytes long.
 Data: < 7 x            > B0 37 A4 78 9B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000029B78A3DD30, 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 0x0000029B78A42810, 16 bytes long.
 Data: < 6 x            > F8 36 A4 78 9B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000029B78A42E50, 16 bytes long.
 Data: < 6 x            > D0 36 A4 78 9B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000029B78A42E00, 16 bytes long.
 Data: < 6 x            > A8 36 A4 78 9B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029B78A424A0, 16 bytes long.
 Data: < 6 x            > 80 36 A4 78 9B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000029B78A42B30, 16 bytes long.
 Data: <X6 x            > 58 36 A4 78 9B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000029B78A427C0, 16 bytes long.
 Data: <06 x            > 30 36 A4 78 9B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000029B78A42BD0, 16 bytes long.
 Data: <   x            > 00 CD A3 78 9B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000029B78A3CD00, 40 bytes long.
 Data: < + x       x    > D0 2B A4 78 9B 02 00 00 B0 AF A2 78 9B 02 00 00 
{258} normal block at 0x0000029B78A42A90, 16 bytes long.
 Data: < 6 x            > 10 36 A4 78 9B 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000029B78A42590, 16 bytes long.
 Data: < 5 x            > E8 35 A4 78 9B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000029B78A3D1F0, 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 0x0000029B78A43120, 16 bytes long.
 Data: < 5 x            > C0 35 A4 78 9B 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000029B78A435C0, 992 bytes long.
 Data: < 1 x       x    > 20 31 A4 78 9B 02 00 00 F0 D1 A3 78 9B 02 00 00 
{90} normal block at 0x0000029B78A3D4F0, 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 0x0000029B78A36E40, 16 bytes long.
 Data: <   x            > 10 C9 A3 78 9B 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000029B78A3C910, 40 bytes long.
 Data: <@n x       x    > 40 6E A3 78 9B 02 00 00 F0 D4 A3 78 9B 02 00 00 
{67} normal block at 0x0000029B78A368F0, 16 bytes long.
 Data: <  P             > 80 EA 50 F4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000029B78A36440, 16 bytes long.
 Data: <@ P             > 40 E9 50 F4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000029B78A36BC0, 16 bytes long.
 Data: < WM             > F8 57 4D F4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000029B78A36F80, 16 bytes long.
 Data: < WM             > D8 57 4D F4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000029B78A366C0, 16 bytes long.
 Data: <P M             > 50 04 4D F4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000029B78A36B20, 16 bytes long.
 Data: <0 M             > 30 04 4D F4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000029B78A36CB0, 16 bytes long.
 Data: <  M             > E0 02 4D F4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000029B78A36AD0, 16 bytes long.
 Data: <  M             > 10 04 4D F4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000029B78A36990, 16 bytes long.
 Data: <p M             > 70 04 4D F4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000029B78A36800, 16 bytes long.
 Data: <  K             > 18 C0 4B F4 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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