Task 38656935

Name test_2-GPUGRID_TEST_ATM_40STEP_20261023-4-40-RND3047_0
Workunit 31600631
Created 24 Oct 2026, 11:09:27 UTC
Sent 24 Oct 2026, 11:13:34 UTC
Report deadline 29 Oct 2026, 11:13:34 UTC
Received 24 Oct 2026, 20:55:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 653921
Run time 1 hours 22 min 19 sec
CPU time 1 hours 22 min 19 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 688.84 MB
Peak swap size 6.82 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
19:12:54 (38788): wrapper (7.9.26016): starting
19:12:54 (38788): 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
19:12:57 (38788): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:12:57 (38788): 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) : {3835089} normal block at 0x000001BFAAD37CF0, 8 bytes long.
 Data: <        > 00 00 CE AA BF 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833948} normal block at 0x000001BFAC8AB8C0, 1080 bytes long.
 Data: <                > 20 93 00 00 CD CD CD CD 9C 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001BFAAD35940, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
21:45:26 (23448): wrapper (7.9.26016): starting
21:45:26 (23448): 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: 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
01:30:24 (23448): C:/Windows/system32/cmd.exe exited; CPU time 1505.234375
01:30:24 (23448): 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: 288820968 bytes.
Dumping objects ->
{1528} normal block at 0x0000020CD5581CF0, 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 0x0000020CD5581C10, 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 0x0000020CD5581AC0, 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 0x0000020CD5581900, 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 0x0000020CD5581890, 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 0x0000020CD556C180, 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 0x0000020CD5587CF0, 8 bytes long.
 Data: <  U     > 00 00 55 D5 0C 02 00 00 
{300} normal block at 0x0000020CD5587BB0, 8 bytes long.
 Data: <  X     > E0 7F 58 D5 0C 02 00 00 
{291} normal block at 0x0000020CD5565610, 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 0x0000020CD55874D0, 16 bytes long.
 Data: < nX             > D8 6E 58 D5 0C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020CD5587840, 16 bytes long.
 Data: < nX             > B0 6E 58 D5 0C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020CD55798A0, 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 0x0000020CD5587160, 16 bytes long.
 Data: < nX             > 88 6E 58 D5 0C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020CD5583D50, 16 bytes long.
 Data: <`nX             > 60 6E 58 D5 0C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020CD5583BC0, 16 bytes long.
 Data: <8nX             > 38 6E 58 D5 0C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020CD5583AD0, 16 bytes long.
 Data: < nX             > 10 6E 58 D5 0C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020CD5581820, 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 0x0000020CD5583DF0, 16 bytes long.
 Data: <  V             > 18 C1 56 D5 0C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020CD5579840, 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 0x0000020CD5583760, 16 bytes long.
 Data: <  V             > F0 C0 56 D5 0C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020CD5583A80, 16 bytes long.
 Data: <  V             > C8 C0 56 D5 0C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020CD5583A30, 16 bytes long.
 Data: <  V             > A0 C0 56 D5 0C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020CD55833A0, 16 bytes long.
 Data: <x V             > 78 C0 56 D5 0C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020CD5582F90, 16 bytes long.
 Data: <P V             > 50 C0 56 D5 0C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020CD55839E0, 16 bytes long.
 Data: <( V             > 28 C0 56 D5 0C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020CD55797E0, 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 0x0000020CD5583350, 16 bytes long.
 Data: <  V             > 00 C0 56 D5 0C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020CD556C000, 320 bytes long.
 Data: <P3X       W     > 50 33 58 D5 0C 02 00 00 E0 97 57 D5 0C 02 00 00 
{270} normal block at 0x0000020CD55832B0, 16 bytes long.
 Data: < mX             > F0 6D 58 D5 0C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020CD5583B70, 16 bytes long.
 Data: < mX             > C8 6D 58 D5 0C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020CD557A260, 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 0x0000020CD5583260, 16 bytes long.
 Data: < mX             > A0 6D 58 D5 0C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020CD5579B40, 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 0x0000020CD5583990, 16 bytes long.
 Data: < lX             > E8 6C 58 D5 0C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020CD5583940, 16 bytes long.
 Data: < lX             > C0 6C 58 D5 0C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020CD5583800, 16 bytes long.
 Data: < lX             > 98 6C 58 D5 0C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020CD55837B0, 16 bytes long.
 Data: <plX             > 70 6C 58 D5 0C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020CD5583670, 16 bytes long.
 Data: <HlX             > 48 6C 58 D5 0C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020CD5583530, 16 bytes long.
 Data: < lX             > 20 6C 58 D5 0C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020CD55833F0, 16 bytes long.
 Data: <  X             > D0 1D 58 D5 0C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020CD5581DD0, 40 bytes long.
 Data: < 3X       V     > F0 33 58 D5 0C 02 00 00 80 C1 56 D5 0C 02 00 00 
{256} normal block at 0x0000020CD5583120, 16 bytes long.
 Data: < lX             > 00 6C 58 D5 0C 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000020CD5583080, 16 bytes long.
 Data: < kX             > D8 6B 58 D5 0C 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000020CD5579D80, 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 0x0000020CD5583E90, 16 bytes long.
 Data: < kX             > B0 6B 58 D5 0C 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000020CD5586BB0, 992 bytes long.
 Data: < >X       W     > 90 3E 58 D5 0C 02 00 00 80 9D 57 D5 0C 02 00 00 
{88} normal block at 0x0000020CD5579C00, 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 0x0000020CD5583EE0, 16 bytes long.
 Data: <P X             > 50 1A 58 D5 0C 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000020CD5581A50, 40 bytes long.
 Data: < >X       W     > E0 3E 58 D5 0C 02 00 00 00 9C 57 D5 0C 02 00 00 
{65} normal block at 0x0000020CD5583300, 16 bytes long.
 Data: <                > 80 EA D3 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020CD5582FE0, 16 bytes long.
 Data: <@               > 40 E9 D3 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020CD5583850, 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 0x0000020CD5583B20, 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 0x0000020CD55777B0, 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 0x0000020CD5577760, 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 0x0000020CD5577710, 16 bytes long.
 Data: <                > E0 02 D0 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000020CD55776C0, 16 bytes long.
 Data: <                > 10 04 D0 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000020CD5577670, 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 0x0000020CD55773A0, 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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