Task 38668435

Name test_424-GPUGRID_TEST_ATM_40STEP_20261023-12-40-RND0527_0
Workunit 31610957
Created 25 Oct 2026, 11:45:58 UTC
Sent 25 Oct 2026, 11:46:04 UTC
Report deadline 30 Oct 2026, 11:46:04 UTC
Received 25 Oct 2026, 17:53:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 583658
Run time 56 min 35 sec
CPU time 52 min 31 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,419.60 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 688.98 MB
Peak swap size 3.71 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
12:38:16 (55936): wrapper (7.9.26016): starting
12:38:16 (55936): 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
12:38:18 (55936): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:38:18 (55936): 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\1\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\1\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) : {3835226} normal block at 0x000002BED2416B10, 8 bytes long.
 Data: <        > 00 00 E2 D3 BE 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833950} normal block at 0x000002BED3FEA6D0, 1080 bytes long.
 Data: <        |       > 84 FD 00 00 CD CD CD CD 7C 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000002BED2422550, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
13:11:19 (52976): wrapper (7.9.26016): starting
13:11:19 (52976): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r&#130;pertoire ou un fichier C:\ProgramData\BOINC\slots\1\tmp existe d&#130;j&#133;.
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
13:52:33 (52976): C:/Windows/system32/cmd.exe exited; CPU time 2456.015625
13:52:33 (52976): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 55870456 bytes.
Dumping objects ->
{3849998} normal block at 0x0000023221B30FB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849987} normal block at 0x0000023221B315D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849976} normal block at 0x0000023221B30D10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849965} normal block at 0x0000023221B30A00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849954} normal block at 0x0000023221B30AE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849923} normal block at 0x0000023221BDC9B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849912} normal block at 0x0000023221C3DD80, 102 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) : {3849909} normal block at 0x00000232200070B0, 8 bytes long.
 Data: <  &#253; 2   > 00 00 FD 1F 32 02 00 00 
{3849257} normal block at 0x0000023221C3DC20, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848634} normal block at 0x00000232200071A0, 8 bytes long.
 Data: < &#232;&#179;!2   > 90 E8 B3 21 32 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000023220011190, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000232200120D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000023220012CC0, 16 bytes long.
 Data: <&#184;8  2           > B8 38 01 20 32 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000232200128B0, 16 bytes long.
 Data: < 8  2           > 90 38 01 20 32 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002322000D400, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x0000023220012E50, 16 bytes long.
 Data: <h8  2           > 68 38 01 20 32 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023220012F90, 16 bytes long.
 Data: <@8  2           > 40 38 01 20 32 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023220012770, 16 bytes long.
 Data: < 8  2           > 18 38 01 20 32 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023220012C70, 16 bytes long.
 Data: <&#240;7  2           > F0 37 01 20 32 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002322000B550, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000023220012B80, 16 bytes long.
 Data: <h   2           > 68 20 01 20 32 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002322000D640, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000023220012680, 16 bytes long.
 Data: <@   2           > 40 20 01 20 32 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000232200121D0, 16 bytes long.
 Data: <    2           > 18 20 01 20 32 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023220012EA0, 16 bytes long.
 Data: <&#240;   2           > F0 1F 01 20 32 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023220012860, 16 bytes long.
 Data: <&#200;   2           > C8 1F 01 20 32 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000232200125E0, 16 bytes long.
 Data: <&#160;   2           > A0 1F 01 20 32 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023220012400, 16 bytes long.
 Data: <x   2           > 78 1F 01 20 32 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002322000D760, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x00000232200123B0, 16 bytes long.
 Data: <P   2           > 50 1F 01 20 32 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023220011F50, 320 bytes long.
 Data: <&#176;#  2   `&#215;  2   > B0 23 01 20 32 02 00 00 60 D7 00 20 32 02 00 00 
{271} normal block at 0x00000232200129A0, 16 bytes long.
 Data: <&#208;7  2           > D0 37 01 20 32 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000232200122C0, 16 bytes long.
 Data: <&#168;7  2           > A8 37 01 20 32 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002322000CB00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000023220012360, 16 bytes long.
 Data: < 7  2           > 80 37 01 20 32 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002322000CE00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000023220012720, 16 bytes long.
 Data: <&#200;6  2           > C8 36 01 20 32 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000232200127C0, 16 bytes long.
 Data: <&#160;6  2           > A0 36 01 20 32 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023220013030, 16 bytes long.
 Data: <x6  2           > 78 36 01 20 32 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023220012DB0, 16 bytes long.
 Data: <P6  2           > 50 36 01 20 32 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023220012310, 16 bytes long.
 Data: <(6  2           > 28 36 01 20 32 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000232200124A0, 16 bytes long.
 Data: < 6  2           > 00 36 01 20 32 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023220012540, 16 bytes long.
 Data: < &#183;  2           > 10 B7 00 20 32 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002322000B710, 40 bytes long.
 Data: <@%  2   &#176;&#201;&#189;!2   > 40 25 01 20 32 02 00 00 B0 C9 BD 21 32 02 00 00 
{257} normal block at 0x0000023220012630, 16 bytes long.
 Data: <&#224;5  2           > E0 35 01 20 32 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023220012590, 16 bytes long.
 Data: <&#184;5  2           > B8 35 01 20 32 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002322000CC20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000023220012810, 16 bytes long.
 Data: < 5  2           > 90 35 01 20 32 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000023220013590, 992 bytes long.
 Data: < (  2    &#204;  2   > 10 28 01 20 32 02 00 00 20 CC 00 20 32 02 00 00 
{89} normal block at 0x000002322000CDA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x0000023220006A70, 16 bytes long.
 Data: <&#208;&#184;  2           > D0 B8 00 20 32 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000002322000B8D0, 40 bytes long.
 Data: <pj  2   &#160;&#205;  2   > 70 6A 00 20 32 02 00 00 A0 CD 00 20 32 02 00 00 
{66} normal block at 0x0000023220006520, 16 bytes long.
 Data: < &#234; w&#246;           > 80 EA 0F 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000232200068E0, 16 bytes long.
 Data: <@&#233; w&#246;           > 40 E9 0F 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023220006D40, 16 bytes long.
 Data: <&#248;W w&#246;           > F8 57 0C 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023220006ED0, 16 bytes long.
 Data: <&#216;W w&#246;           > D8 57 0C 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023220007060, 16 bytes long.
 Data: <P  w&#246;           > 50 04 0C 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023220006750, 16 bytes long.
 Data: <0  w&#246;           > 30 04 0C 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023220006CF0, 16 bytes long.
 Data: <&#224;  w&#246;           > E0 02 0C 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000023220006930, 16 bytes long.
 Data: <   w&#246;           > 10 04 0C 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000023220006B10, 16 bytes long.
 Data: <p  w&#246;           > 70 04 0C 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000023220006F20, 16 bytes long.
 Data: < &#192; w&#246;           > 18 C0 0A 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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