Task 38651275

Name test_173-GPUGRID_TEST_ATM_4STEP_20261023-3-4-RND0031_0
Workunit 31595692
Created 24 Oct 2026, 1:19:06 UTC
Sent 24 Oct 2026, 2:25:25 UTC
Report deadline 29 Oct 2026, 2:25:25 UTC
Received 24 Oct 2026, 6:13:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 653921
Run time 1 hours 19 min 55 sec
CPU time 1 hours 19 min 55 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,101.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 678.77 MB
Peak swap size 6.82 GB
Peak disk usage 1.57 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:04:48 (23164): wrapper (7.9.26016): starting
09:04:48 (23164): 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
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835089} normal block at 0x000001EBB09E74A0, 8 bytes long.
 Data: <        > 00 00 97 B0 EB 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833948} normal block at 0x000001EBB26545F0, 1080 bytes long.
 Data: < p              > BC 70 00 00 CD CD CD CD AC 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001EBB09C9990, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
09:24:48 (34468): wrapper (7.9.26016): starting
09:24:48 (34468): 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
09:24:51 (34468): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:24:51 (34468): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1439} normal block at 0x0000019AA7607B60, 8 bytes long.
 Data: <  \     > 00 00 5C A7 9A 01 00 00 
..\lib\diagnostics_win.cpp(417) : {298} normal block at 0x0000019AA7606220, 1080 bytes long.
 Data: <                > 90 91 00 00 CD CD CD CD 0C 02 00 00 00 00 00 00 
Object dump complete.
09:52:12 (14348): wrapper (7.9.26016): starting
09:52:12 (14348): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
&#143;&#174;&#164;&#175;&#160;&#175;&#170;&#160; &#168;&#171;&#168; &#228;&#160;&#169;&#171; C:\ProgramData\BOINC\slots\0\tmp &#227;&#166;&#165; &#225;&#227;&#233;&#165;&#225;&#226;&#162;&#227;&#165;&#226;.
  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.
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
11:12:05 (14348): C:/Windows/system32/cmd.exe exited; CPU time 4795.625000
11:12:05 (14348): 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: 100439906 bytes.
Dumping objects ->
{1528} normal block at 0x000002A03DAD1880, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1517} normal block at 0x000002A03DAD19D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1506} normal block at 0x000002A03DAD1C70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1495} normal block at 0x000002A03DAD1960, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1484} normal block at 0x000002A03DAD1C00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1453} normal block at 0x000002A03DAB4B10, 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) : {1440} normal block at 0x000002A03DAD7970, 8 bytes long.
 Data: <   =    > 00 00 A7 3D A0 02 00 00 
{300} normal block at 0x000002A03DAD7060, 8 bytes long.
 Data: < b =    > 10 62 AD 3D A0 02 00 00 
{291} normal block at 0x000002A03DAD6AF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000002A03DAD7240, 16 bytes long.
 Data: < n =            > C8 6E AD 3D A0 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A03DAD7CE0, 16 bytes long.
 Data: < n =            > A0 6E AD 3D A0 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A03DAC9A70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000002A03DAD7150, 16 bytes long.
 Data: <xn =            > 78 6E AD 3D A0 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A03DAD3480, 16 bytes long.
 Data: <Pn =            > 50 6E AD 3D A0 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002A03DAD3390, 16 bytes long.
 Data: <(n =            > 28 6E AD 3D A0 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A03DAD3340, 16 bytes long.
 Data: < n =            > 00 6E AD 3D A0 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A03DAD17A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000002A03DAD32A0, 16 bytes long.
 Data: < j =            > 88 6A AD 3D A0 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A03DAC98F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000002A03DAD3D90, 16 bytes long.
 Data: <`j =            > 60 6A AD 3D A0 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A03DAD3160, 16 bytes long.
 Data: <8j =            > 38 6A AD 3D A0 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002A03DAD3D40, 16 bytes long.
 Data: < j =            > 10 6A AD 3D A0 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A03DAD3110, 16 bytes long.
 Data: < i =            > E8 69 AD 3D A0 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002A03DAD35C0, 16 bytes long.
 Data: < i =            > C0 69 AD 3D A0 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A03DAD3930, 16 bytes long.
 Data: < i =            > 98 69 AD 3D A0 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A03DACA6D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000002A03DAD3CF0, 16 bytes long.
 Data: <pi =            > 70 69 AD 3D A0 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A03DAD6970, 320 bytes long.
 Data: < < =       =    > F0 3C AD 3D A0 02 00 00 D0 A6 AC 3D A0 02 00 00 
{270} normal block at 0x000002A03DAD36B0, 16 bytes long.
 Data: < m =            > E0 6D AD 3D A0 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A03DAD3BB0, 16 bytes long.
 Data: < m =            > B8 6D AD 3D A0 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A03DACA3D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000002A03DAD3C50, 16 bytes long.
 Data: < m =            > 90 6D AD 3D A0 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A03DACA670, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000002A03DAD30C0, 16 bytes long.
 Data: < l =            > D8 6C AD 3D A0 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A03DAD3070, 16 bytes long.
 Data: < l =            > B0 6C AD 3D A0 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A03DAD3AC0, 16 bytes long.
 Data: < l =            > 88 6C AD 3D A0 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A03DAD3840, 16 bytes long.
 Data: <`l =            > 60 6C AD 3D A0 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002A03DAD2F80, 16 bytes long.
 Data: <8l =            > 38 6C AD 3D A0 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002A03DAD37F0, 16 bytes long.
 Data: < l =            > 10 6C AD 3D A0 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002A03DAD38E0, 16 bytes long.
 Data: <   =            > F0 18 AD 3D A0 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002A03DAD18F0, 40 bytes long.
 Data: < 8 =     K =    > E0 38 AD 3D A0 02 00 00 10 4B AB 3D A0 02 00 00 
{256} normal block at 0x000002A03DAD3DE0, 16 bytes long.
 Data: < k =            > F0 6B AD 3D A0 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002A03DAD32F0, 16 bytes long.
 Data: < k =            > C8 6B AD 3D A0 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002A03DAC9890, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000002A03DAD3ED0, 16 bytes long.
 Data: < k =            > A0 6B AD 3D A0 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002A03DAD6BA0, 992 bytes long.
 Data: < > =       =    > D0 3E AD 3D A0 02 00 00 90 98 AC 3D A0 02 00 00 
{88} normal block at 0x000002A03DACA310, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000002A03DAD3660, 16 bytes long.
 Data: <0  =            > 30 1E AD 3D A0 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000002A03DAD1E30, 40 bytes long.
 Data: <`6 =       =    > 60 36 AD 3D A0 02 00 00 10 A3 AC 3D A0 02 00 00 
{65} normal block at 0x000002A03DAD3610, 16 bytes long.
 Data: <                > 80 EA D3 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A03DAD3C00, 16 bytes long.
 Data: <@               > 40 E9 D3 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A03DAD3CA0, 16 bytes long.
 Data: < W              > F8 57 D0 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002A03DAD33E0, 16 bytes long.
 Data: < W              > D8 57 D0 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002A03DAC78E0, 16 bytes long.
 Data: <P               > 50 04 D0 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002A03DAC7570, 16 bytes long.
 Data: <0               > 30 04 D0 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002A03DAC7520, 16 bytes long.
 Data: <                > E0 02 D0 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002A03DAC72F0, 16 bytes long.
 Data: <                > 10 04 D0 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002A03DAC7250, 16 bytes long.
 Data: <p               > 70 04 D0 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002A03DAC7200, 16 bytes long.
 Data: <                > 18 C0 CE A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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