Task 38668830

Name test_728-GPUGRID_TEST_ATM_100SAMPLES_20261025-0-1-RND6591_1
Workunit 31608758
Created 25 Oct 2026, 12:53:48 UTC
Sent 25 Oct 2026, 12:53:55 UTC
Report deadline 30 Oct 2026, 12:53:55 UTC
Received 26 Oct 2026, 4:57:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627058
Run time 5 hours 55 min 43 sec
CPU time 4 hours 36 min 55 sec
Validate state Valid
Credit 600,000.00
Device peak FLOPS 14,795.30 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 759.27 MB
Peak swap size 12.97 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
14:22:01 (2492): wrapper (7.9.26016): starting
14:22:01 (2492): 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
14:22:02 (2492): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:22:02 (2492): 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\51\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\51\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.
19:15:23 (8548): wrapper (7.9.26016): starting
19:15:23 (8548): 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
19:15:24 (8548): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:15:24 (8548): 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\51\tmp existe d&#130;j&#133;.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
20:54:42 (25220): wrapper (7.9.26016): starting
20:54:42 (25220): 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\51\tmp existe d&#130;j&#133;.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
03:49:56 (24400): wrapper (7.9.26016): starting
03:49:56 (24400): 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\51\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
05:56:12 (24400): C:/Windows/system32/cmd.exe exited; CPU time 7331.562500
05:56:12 (24400): 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: 163585663 bytes.
Dumping objects ->
{3850207} normal block at 0x000001ED8338E580, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850196} normal block at 0x000001ED8338EC80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850185} normal block at 0x000001ED8338DFD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850174} normal block at 0x000001ED8338E200, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850163} normal block at 0x000001ED8338ED60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850132} normal block at 0x000001ED83331DF0, 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) : {3850119} normal block at 0x000001ED816525D0, 8 bytes long.
 Data: <  _ &#237;   > 00 00 5F 81 ED 01 00 00 
{3848650} normal block at 0x000001ED816528F0, 8 bytes long.
 Data: <pSd &#237;   > 70 53 64 81 ED 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001ED8164D940, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001ED81647050, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001ED8165A6F0, 16 bytes long.
 Data: <h&#182;e &#237;           > 68 B6 65 81 ED 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001ED8165A6A0, 16 bytes long.
 Data: <@&#182;e &#237;           > 40 B6 65 81 ED 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001ED81654900, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001ED8165A4C0, 16 bytes long.
 Data: < &#182;e &#237;           > 18 B6 65 81 ED 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001ED8165ADD0, 16 bytes long.
 Data: <&#240;&#181;e &#237;           > F0 B5 65 81 ED 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001ED8165B2D0, 16 bytes long.
 Data: <&#200;&#181;e &#237;           > C8 B5 65 81 ED 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001ED8165A470, 16 bytes long.
 Data: <&#160;&#181;e &#237;           > A0 B5 65 81 ED 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001ED81656790, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001ED8165AD80, 16 bytes long.
 Data: <H&#244;c &#237;           > 48 F4 63 81 ED 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001ED81654780, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001ED8165AD30, 16 bytes long.
 Data: < &#244;c &#237;           > 20 F4 63 81 ED 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001ED8165AC40, 16 bytes long.
 Data: <&#248;&#243;c &#237;           > F8 F3 63 81 ED 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001ED8165B0A0, 16 bytes long.
 Data: <&#208;&#243;c &#237;           > D0 F3 63 81 ED 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001ED8165B000, 16 bytes long.
 Data: <&#168;&#243;c &#237;           > A8 F3 63 81 ED 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001ED8165A420, 16 bytes long.
 Data: < &#243;c &#237;           > 80 F3 63 81 ED 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001ED8165B280, 16 bytes long.
 Data: <X&#243;c &#237;           > 58 F3 63 81 ED 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001ED81654F00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001ED8165ABF0, 16 bytes long.
 Data: <0&#243;c &#237;           > 30 F3 63 81 ED 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001ED8163F330, 320 bytes long.
 Data: <&#240;&#171;e &#237;    Oe &#237;   > F0 AB 65 81 ED 01 00 00 00 4F 65 81 ED 01 00 00 
{279} normal block at 0x000001ED8165A650, 16 bytes long.
 Data: < &#181;e &#237;           > 80 B5 65 81 ED 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001ED8165A790, 16 bytes long.
 Data: <X&#181;e &#237;           > 58 B5 65 81 ED 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001ED81654360, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001ED8165A600, 16 bytes long.
 Data: <0&#181;e &#237;           > 30 B5 65 81 ED 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001ED816548A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001ED8165A3D0, 16 bytes long.
 Data: <x&#180;e &#237;           > 78 B4 65 81 ED 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001ED8165ABA0, 16 bytes long.
 Data: <P&#180;e &#237;           > 50 B4 65 81 ED 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001ED8165AB00, 16 bytes long.
 Data: <(&#180;e &#237;           > 28 B4 65 81 ED 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001ED8165AF60, 16 bytes long.
 Data: < &#180;e &#237;           > 00 B4 65 81 ED 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001ED8165AAB0, 16 bytes long.
 Data: <&#216;&#179;e &#237;           > D8 B3 65 81 ED 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001ED8165AA10, 16 bytes long.
 Data: <&#176;&#179;e &#237;           > B0 B3 65 81 ED 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001ED8165B050, 16 bytes long.
 Data: <&#160;ce &#237;           > A0 63 65 81 ED 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001ED816563A0, 40 bytes long.
 Data: <P&#176;e &#237;   &#240; 3&#131;&#237;   > 50 B0 65 81 ED 01 00 00 F0 1D 33 83 ED 01 00 00 
{265} normal block at 0x000001ED8165AC90, 16 bytes long.
 Data: < &#179;e &#237;           > 90 B3 65 81 ED 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001ED8165ACE0, 16 bytes long.
 Data: <h&#179;e &#237;           > 68 B3 65 81 ED 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001ED81654660, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001ED8165A9C0, 16 bytes long.
 Data: <@&#179;e &#237;           > 40 B3 65 81 ED 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001ED8165B340, 992 bytes long.
 Data: <&#192;&#169;e &#237;   `Fe &#237;   > C0 A9 65 81 ED 01 00 00 60 46 65 81 ED 01 00 00 
{97} normal block at 0x000001ED81654E40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001ED81652D00, 16 bytes long.
 Data: <`ee &#237;           > 60 65 65 81 ED 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001ED81656560, 40 bytes long.
 Data: < -e &#237;   @Ne &#237;   > 00 2D 65 81 ED 01 00 00 40 4E 65 81 ED 01 00 00 
{74} normal block at 0x000001ED816530C0, 16 bytes long.
 Data: < &#234;am&#246;           > 80 EA 61 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001ED816528A0, 16 bytes long.
 Data: <@&#233;am&#246;           > 40 E9 61 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001ED81652990, 16 bytes long.
 Data: <&#248;W^m&#246;           > F8 57 5E 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001ED81652170, 16 bytes long.
 Data: <&#216;W^m&#246;           > D8 57 5E 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001ED81652C10, 16 bytes long.
 Data: <P ^m&#246;           > 50 04 5E 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001ED81652440, 16 bytes long.
 Data: <0 ^m&#246;           > 30 04 5E 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001ED81652850, 16 bytes long.
 Data: <&#224; ^m&#246;           > E0 02 5E 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001ED81652300, 16 bytes long.
 Data: <  ^m&#246;           > 10 04 5E 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001ED81652940, 16 bytes long.
 Data: <p ^m&#246;           > 70 04 5E 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001ED81652490, 16 bytes long.
 Data: < &#192;\m&#246;           > 18 C0 5C 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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