Task 38661999

Name test_873-GPUGRID_TEST_ATM_40STEP_20261023-8-40-RND6637_0
Workunit 31605364
Created 24 Oct 2026, 16:40:55 UTC
Sent 24 Oct 2026, 17:36:49 UTC
Report deadline 29 Oct 2026, 17:36:49 UTC
Received 25 Oct 2026, 13:23:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641223
Run time 23 min 10 sec
CPU time 21 min 10 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 40,554.03 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 721.44 MB
Peak swap size 6.95 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
10:59:31 (45780): wrapper (7.9.26016): starting
10:59:31 (45780): 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
10:59:34 (45780): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:59:34 (45780): 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\0\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\0\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) : {3836174} normal block at 0x000001CC0CC2FBA0, 8 bytes long.
 Data: <        > 00 00 BC 0C CC 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833970} normal block at 0x000001CC0CC1E7B0, 1080 bytes long.
 Data: <                > BC D0 00 00 CD CD CD CD C8 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001CC0CC27960, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
06:01:07 (23268): wrapper (7.9.26016): starting
06:01:07 (23268): 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\0\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
06:22:51 (23268): C:/Windows/system32/cmd.exe exited; CPU time 1270.031250
06:22:51 (23268): 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: 39635194 bytes.
Dumping objects ->
{3850945} normal block at 0x0000020EFC94F390, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850934} normal block at 0x0000020EFC94EFA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850923} normal block at 0x0000020EFC94E9F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850912} normal block at 0x0000020EFAB92210, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850901} normal block at 0x0000020EFAB91C60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850870} normal block at 0x0000020EFC99A2E0, 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) : {3850857} normal block at 0x0000020EFAB905F0, 8 bytes long.
 Data: <   &#251;    > 00 00 0E FB 0E 02 00 00 
{3848654} normal block at 0x0000020EFAB90820, 8 bytes long.
 Data: <&#176;&#231;&#183;&#250;    > B0 E7 B7 FA 0E 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x0000020EFAB87AA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000020EFAB888C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x0000020EFAB97580, 16 bytes long.
 Data: <&#248;&#132;&#185;&#250;            > F8 84 B9 FA 0E 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000020EFAB97E40, 16 bytes long.
 Data: <&#208;&#132;&#185;&#250;            > D0 84 B9 FA 0E 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000020EFAB92E00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x0000020EFAB97DF0, 16 bytes long.
 Data: <&#168;&#132;&#185;&#250;            > A8 84 B9 FA 0E 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000020EFAB97A30, 16 bytes long.
 Data: < &#132;&#185;&#250;            > 80 84 B9 FA 0E 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020EFAB97BC0, 16 bytes long.
 Data: <X&#132;&#185;&#250;            > 58 84 B9 FA 0E 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020EFAB974E0, 16 bytes long.
 Data: <0&#132;&#185;&#250;            > 30 84 B9 FA 0E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020EFAB91BF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x0000020EFAB97CB0, 16 bytes long.
 Data: <  &#184;&#250;            > 08 03 B8 FA 0E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020EFAB934C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x0000020EFAB978F0, 16 bytes long.
 Data: <&#224; &#184;&#250;            > E0 02 B8 FA 0E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020EFAB980C0, 16 bytes long.
 Data: <&#184; &#184;&#250;            > B8 02 B8 FA 0E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020EFAB97B70, 16 bytes long.
 Data: <  &#184;&#250;            > 90 02 B8 FA 0E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020EFAB97D50, 16 bytes long.
 Data: <h &#184;&#250;            > 68 02 B8 FA 0E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020EFAB97DA0, 16 bytes long.
 Data: <@ &#184;&#250;            > 40 02 B8 FA 0E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020EFAB979E0, 16 bytes long.
 Data: <  &#184;&#250;            > 18 02 B8 FA 0E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020EFAB933A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x0000020EFAB97E90, 16 bytes long.
 Data: <&#240; &#184;&#250;            > F0 01 B8 FA 0E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020EFAB801F0, 320 bytes long.
 Data: < ~&#185;&#250;    &#160;3&#185;&#250;    > 90 7E B9 FA 0E 02 00 00 A0 33 B9 FA 0E 02 00 00 
{281} normal block at 0x0000020EFAB978A0, 16 bytes long.
 Data: < &#132;&#185;&#250;            > 10 84 B9 FA 0E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020EFAB97760, 16 bytes long.
 Data: <&#232;&#131;&#185;&#250;            > E8 83 B9 FA 0E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020EFAB93520, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x0000020EFAB976C0, 16 bytes long.
 Data: <&#192;&#131;&#185;&#250;            > C0 83 B9 FA 0E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020EFAB936A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x0000020EFAB97D00, 16 bytes long.
 Data: < &#131;&#185;&#250;            > 08 83 B9 FA 0E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020EFAB97C10, 16 bytes long.
 Data: <&#224;&#130;&#185;&#250;            > E0 82 B9 FA 0E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020EFAB97850, 16 bytes long.
 Data: <&#184;&#130;&#185;&#250;            > B8 82 B9 FA 0E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020EFAB98020, 16 bytes long.
 Data: < &#130;&#185;&#250;            > 90 82 B9 FA 0E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020EFAB97B20, 16 bytes long.
 Data: <h&#130;&#185;&#250;            > 68 82 B9 FA 0E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020EFAB97530, 16 bytes long.
 Data: <@&#130;&#185;&#250;            > 40 82 B9 FA 0E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020EFAB97800, 16 bytes long.
 Data: <  &#185;&#250;            > 00 1F B9 FA 0E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020EFAB91F00, 40 bytes long.
 Data: < x&#185;&#250;    &#224;&#162; &#252;    > 00 78 B9 FA 0E 02 00 00 E0 A2 99 FC 0E 02 00 00 
{267} normal block at 0x0000020EFAB97300, 16 bytes long.
 Data: < &#130;&#185;&#250;            > 20 82 B9 FA 0E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020EFAB97710, 16 bytes long.
 Data: <&#248; &#185;&#250;            > F8 81 B9 FA 0E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020EFAB93BE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x0000020EFAB97C60, 16 bytes long.
 Data: <&#208; &#185;&#250;            > D0 81 B9 FA 0E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020EFAB981D0, 992 bytes long.
 Data: <`|&#185;&#250;    &#224;;&#185;&#250;    > 60 7C B9 FA 0E 02 00 00 E0 3B B9 FA 0E 02 00 00 
{99} normal block at 0x0000020EFAB93340, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x0000020EFAB90500, 16 bytes long.
 Data: <&#240;"&#185;&#250;            > F0 22 B9 FA 0E 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x0000020EFAB922F0, 40 bytes long.
 Data: <  &#185;&#250;    @3&#185;&#250;    > 00 05 B9 FA 0E 02 00 00 40 33 B9 FA 0E 02 00 00 
{76} normal block at 0x0000020EFAB90050, 16 bytes long.
 Data: < &#234;&#204;s&#246;           > 80 EA CC 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000020EFAB8F8D0, 16 bytes long.
 Data: <@&#233;&#204;s&#246;           > 40 E9 CC 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000020EFAB90370, 16 bytes long.
 Data: <&#248;W&#201;s&#246;           > F8 57 C9 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000020EFAB8FC40, 16 bytes long.
 Data: <&#216;W&#201;s&#246;           > D8 57 C9 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000020EFAB900A0, 16 bytes long.
 Data: <P &#201;s&#246;           > 50 04 C9 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000020EFAB90410, 16 bytes long.
 Data: <0 &#201;s&#246;           > 30 04 C9 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020EFAB8FD80, 16 bytes long.
 Data: <&#224; &#201;s&#246;           > E0 02 C9 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020EFAB8FA60, 16 bytes long.
 Data: <  &#201;s&#246;           > 10 04 C9 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020EFAB8FBA0, 16 bytes long.
 Data: <p &#201;s&#246;           > 70 04 C9 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020EFAB8FEC0, 16 bytes long.
 Data: < &#192;&#199;s&#246;           > 18 C0 C7 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra