Task 38649856

Name test_537-GPUGRID_TEST_ATM_4STEP_20261023-1-4-RND1557_0
Workunit 31594419
Created 23 Oct 2026, 22:13:33 UTC
Sent 23 Oct 2026, 22:30:38 UTC
Report deadline 28 Oct 2026, 22:30:38 UTC
Received 26 Oct 2026, 12:03:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625441
Run time 46 min 33 sec
CPU time 42 min 17 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,156.89 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 698.35 MB
Peak swap size 5.22 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
17:32:34 (3844): wrapper (7.9.26016): starting
17:32:34 (3844): 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
17:32:36 (3844): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:32:36 (3844): 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\10\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\10\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) : {3835161} normal block at 0x000001DD800F16C0, 8 bytes long.
 Data: <  S     > 00 00 53 80 DD 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001DD81E75FB0, 1080 bytes long.
 Data: < ?              > EC 3F 00 00 CD CD CD CD 8C 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001DD800EC3A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
06:13:58 (17976): wrapper (7.9.26016): starting
06:13:58 (17976): 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\10\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1508} normal block at 0x0000025FAC5363A0, 8 bytes long.
 Data: <    _   > 00 00 9E AC 5F 02 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000025FAC536730, 1080 bytes long.
 Data: < h      d       > FC 68 00 00 CD CD CD CD 64 01 00 00 00 00 00 00 
Object dump complete.
06:18:31 (1672): wrapper (7.9.26016): starting
06:18:31 (1672): 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\10\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1508} normal block at 0x0000029507D061E0, 8 bytes long.
 Data: <  #     > 00 00 23 08 95 02 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000029507D06B10, 1080 bytes long.
 Data: <X:      d       > 58 3A 00 00 CD CD CD CD 64 01 00 00 00 00 00 00 
Object dump complete.
06:31:25 (8480): wrapper (7.9.26016): starting
06:31:25 (8480): 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\10\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1508} normal block at 0x000001CEA6626690, 8 bytes long.
 Data: <  _     > 00 00 5F A6 CE 01 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000001CEA6626BB0, 1080 bytes long.
 Data: < k      L       > E8 6B 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00 
Object dump complete.
07:01:21 (11436): wrapper (7.9.26016): starting
07:01:21 (11436): 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\10\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
07:03:41 (11436): C:/Windows/system32/cmd.exe exited; CPU time 105.125000
07:03:41 (11436): 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: 2385129 bytes.
Dumping objects ->
{1596} normal block at 0x00000238C7795140, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1585} normal block at 0x00000238C7794B90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1574} normal block at 0x00000238C7795220, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1563} normal block at 0x00000238C7794EA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1552} normal block at 0x00000238C7794E30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1521} normal block at 0x00000238C777F5A0, 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) : {1508} normal block at 0x00000238C77963C0, 8 bytes long.
 Data: <    8   > 00 00 D3 C7 38 02 00 00 
{304} normal block at 0x00000238C7796230, 8 bytes long.
 Data: < ky 8   > 10 6B 79 C7 38 02 00 00 
{295} normal block at 0x00000238C7786A10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000238C7796690, 16 bytes long.
 Data: < Zy 8           > 08 5A 79 C7 38 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000238C77960F0, 16 bytes long.
 Data: < Yy 8           > E0 59 79 C7 38 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000238C778F390, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000238C77961E0, 16 bytes long.
 Data: < Yy 8           > B8 59 79 C7 38 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000238C7795B50, 16 bytes long.
 Data: < Yy 8           > 90 59 79 C7 38 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000238C7796A00, 16 bytes long.
 Data: <hYy 8           > 68 59 79 C7 38 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000238C7796640, 16 bytes long.
 Data: <@Yy 8           > 40 59 79 C7 38 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000238C7794DC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x00000238C7795E20, 16 bytes long.
 Data: <  w 8           > 98 B7 77 C7 38 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000238C778EEB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000238C7795D80, 16 bytes long.
 Data: <p w 8           > 70 B7 77 C7 38 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000238C7795D30, 16 bytes long.
 Data: <H w 8           > 48 B7 77 C7 38 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000238C7795DD0, 16 bytes long.
 Data: <  w 8           > 20 B7 77 C7 38 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000238C7796280, 16 bytes long.
 Data: <  w 8           > F8 B6 77 C7 38 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000238C7795EC0, 16 bytes long.
 Data: <  w 8           > D0 B6 77 C7 38 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000238C7796050, 16 bytes long.
 Data: <  w 8           > A8 B6 77 C7 38 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000238C778F210, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000238C7795F60, 16 bytes long.
 Data: <  w 8           > 80 B6 77 C7 38 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000238C777B680, 320 bytes long.
 Data: <`_y 8     x 8   > 60 5F 79 C7 38 02 00 00 10 F2 78 C7 38 02 00 00 
{274} normal block at 0x00000238C7796AA0, 16 bytes long.
 Data: < Yy 8           > 20 59 79 C7 38 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000238C7795E70, 16 bytes long.
 Data: < Xy 8           > F8 58 79 C7 38 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000238C778F8D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000238C77965F0, 16 bytes long.
 Data: < Xy 8           > D0 58 79 C7 38 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000238C778EC10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x00000238C7795F10, 16 bytes long.
 Data: < Xy 8           > 18 58 79 C7 38 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000238C77968C0, 16 bytes long.
 Data: < Wy 8           > F0 57 79 C7 38 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000238C7796960, 16 bytes long.
 Data: < Wy 8           > C8 57 79 C7 38 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000238C7796460, 16 bytes long.
 Data: < Wy 8           > A0 57 79 C7 38 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000238C7790070, 16 bytes long.
 Data: <xWy 8           > 78 57 79 C7 38 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000238C77908E0, 16 bytes long.
 Data: <PWy 8           > 50 57 79 C7 38 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000238C77906B0, 16 bytes long.
 Data: <PMy 8           > 50 4D 79 C7 38 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000238C7794D50, 40 bytes long.
 Data: <  y 8     w 8   > B0 06 79 C7 38 02 00 00 A0 F5 77 C7 38 02 00 00 
{260} normal block at 0x00000238C778FD00, 16 bytes long.
 Data: <0Wy 8           > 30 57 79 C7 38 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000238C778FCB0, 16 bytes long.
 Data: < Wy 8           > 08 57 79 C7 38 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000238C778F330, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000238C7790340, 16 bytes long.
 Data: < Vy 8           > E0 56 79 C7 38 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000238C77956E0, 992 bytes long.
 Data: <@ y 8   0 x 8   > 40 03 79 C7 38 02 00 00 30 F3 78 C7 38 02 00 00 
{92} normal block at 0x00000238C778EE50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x00000238C77900C0, 16 bytes long.
 Data: <  w 8           > F0 E7 77 C7 38 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000238C777E7F0, 40 bytes long.
 Data: <  y 8   P x 8   > C0 00 79 C7 38 02 00 00 50 EE 78 C7 38 02 00 00 
{69} normal block at 0x00000238C7790660, 16 bytes long.
 Data: <                > 80 EA CF ED F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000238C7790390, 16 bytes long.
 Data: <@               > 40 E9 CF ED F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000238C7790610, 16 bytes long.
 Data: < W              > F8 57 CC ED F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000238C7790200, 16 bytes long.
 Data: < W              > D8 57 CC ED F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000238C77904D0, 16 bytes long.
 Data: <P               > 50 04 CC ED F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000238C77909D0, 16 bytes long.
 Data: <0               > 30 04 CC ED F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000238C778FE90, 16 bytes long.
 Data: <                > E0 02 CC ED F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000238C7790840, 16 bytes long.
 Data: <                > 10 04 CC ED F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000238C77901B0, 16 bytes long.
 Data: <p               > 70 04 CC ED F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000238C7790980, 16 bytes long.
 Data: <                > 18 C0 CA ED F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra