Task 38689167

Name	test_111-GPUGRID_TEST_ATM_40STEP_20261023-33-40-RND4126_0
Workunit	31630441
Created	28 Oct 2026, 18:55:07 UTC
Sent	28 Oct 2026, 18:55:12 UTC
Report deadline	2 Nov 2026, 18:55:12 UTC
Received	28 Oct 2026, 20:41:33 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	648153
Run time	1 hours 1 min 35 sec
CPU time	53 min 12 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	12,741.16 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	695.20 MB
Peak swap size	6.85 GB
Peak disk usage	3.03 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:07:57 (38524): wrapper (7.9.26016): starting
14:07:57 (38524): 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
14:08:01 (38524): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:08:01 (38524): 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) : {3835161} normal block at 0x000001A5D525C8F0, 8 bytes long.
 Data: <        > 00 00 1B D5 A5 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833976} normal block at 0x000001A5D524E890, 1080 bytes long.
 Data: <0t      h       > 30 74 00 00 CD CD CD CD 68 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {320} normal block at 0x000001A5D52619F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
15:07:14 (43148): wrapper (7.9.26016): starting
15:07:14 (43148): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1498} normal block at 0x0000026D180A8030, 8 bytes long.
 Data: <  Z m   > 00 00 5A 18 6D 02 00 00 
..\lib\diagnostics_win.cpp(417) : {313} normal block at 0x0000026D180A6CB0, 1080 bytes long.
 Data: <<       X       > 3C C5 00 00 CD CD CD CD 58 01 00 00 00 00 00 00 
Object dump complete.
15:29:24 (1264): wrapper (7.9.26016): starting
15:29:24 (1264): 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
15:41:08 (1264): C:/Windows/system32/cmd.exe exited; CPU time 610.968750
15:41:08 (1264): 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: 18822790 bytes.
Dumping objects ->
{1586} normal block at 0x0000011FF6996DD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1575} normal block at 0x0000011FF6996E40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1564} normal block at 0x0000011FF6996AC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1553} normal block at 0x0000011FF6996A50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1542} normal block at 0x0000011FF69969E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1511} normal block at 0x0000011FF6981460, 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) : {1498} normal block at 0x0000011FF69991E0, 8 bytes long.
 Data: <        > 00 00 95 F6 1F 01 00 00 
{314} normal block at 0x0000011FF697F840, 8 bytes long.
 Data: <`       > 60 98 99 F6 1F 01 00 00 
{305} normal block at 0x0000011FF6989DF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{304} normal block at 0x0000011FF69993C0, 16 bytes long.
 Data: <X               > 58 8F 99 F6 1F 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000011FF69989C0, 16 bytes long.
 Data: <0               > 30 8F 99 F6 1F 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000011FF6993B20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{301} normal block at 0x0000011FF6992480, 16 bytes long.
 Data: <                > 08 8F 99 F6 1F 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000011FF6992390, 16 bytes long.
 Data: <                > E0 8E 99 F6 1F 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000011FF69921B0, 16 bytes long.
 Data: <                > B8 8E 99 F6 1F 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000011FF6992160, 16 bytes long.
 Data: <                > 90 8E 99 F6 1F 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000011FF6996820, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{296} normal block at 0x0000011FF6992840, 16 bytes long.
 Data: <                > B8 BF 98 F6 1F 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000011FF6993D60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{294} normal block at 0x0000011FF69927F0, 16 bytes long.
 Data: <                > 90 BF 98 F6 1F 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000011FF6992750, 16 bytes long.
 Data: <h               > 68 BF 98 F6 1F 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000011FF6992700, 16 bytes long.
 Data: <@               > 40 BF 98 F6 1F 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000011FF6992340, 16 bytes long.
 Data: <                > 18 BF 98 F6 1F 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000011FF6992890, 16 bytes long.
 Data: <                > F0 BE 98 F6 1F 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000011FF69926B0, 16 bytes long.
 Data: <                > C8 BE 98 F6 1F 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000011FF6993AC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{286} normal block at 0x0000011FF6992610, 16 bytes long.
 Data: <                > A0 BE 98 F6 1F 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000011FF698BEA0, 320 bytes long.
 Data: < &       :      > 10 26 99 F6 1F 01 00 00 C0 3A 99 F6 1F 01 00 00 
{284} normal block at 0x0000011FF6992200, 16 bytes long.
 Data: <p               > 70 8E 99 F6 1F 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000011FF6992250, 16 bytes long.
 Data: <H               > 48 8E 99 F6 1F 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000011FF6993D00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{281} normal block at 0x0000011FF69923E0, 16 bytes long.
 Data: <                > 20 8E 99 F6 1F 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000011FF69944E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{279} normal block at 0x0000011FF69925C0, 16 bytes long.
 Data: <h               > 68 8D 99 F6 1F 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000011FF6992570, 16 bytes long.
 Data: <@               > 40 8D 99 F6 1F 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000011FF6992430, 16 bytes long.
 Data: <                > 18 8D 99 F6 1F 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000011FF69922F0, 16 bytes long.
 Data: <                > F0 8C 99 F6 1F 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000011FF6998650, 16 bytes long.
 Data: <                > C8 8C 99 F6 1F 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000011FF6998970, 16 bytes long.
 Data: <                > A0 8C 99 F6 1F 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000011FF69984C0, 16 bytes long.
 Data: <pi              > 70 69 99 F6 1F 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000011FF6996970, 40 bytes long.
 Data: <        `       > C0 84 99 F6 1F 01 00 00 60 14 98 F6 1F 01 00 00 
{270} normal block at 0x0000011FF69986F0, 16 bytes long.
 Data: <                > 80 8C 99 F6 1F 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000011FF69985B0, 16 bytes long.
 Data: <X               > 58 8C 99 F6 1F 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000011FF6994480, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{267} normal block at 0x0000011FF6998880, 16 bytes long.
 Data: <0               > 30 8C 99 F6 1F 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000011FF6998C30, 992 bytes long.
 Data: <         D      > 80 88 99 F6 1F 01 00 00 80 44 99 F6 1F 01 00 00 
{102} normal block at 0x0000011FF69946C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{101} normal block at 0x0000011FF69922A0, 16 bytes long.
 Data: < h              > 90 68 99 F6 1F 01 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x0000011FF6996890, 40 bytes long.
 Data: < "       F      > A0 22 99 F6 1F 01 00 00 C0 46 99 F6 1F 01 00 00 
{79} normal block at 0x0000011FF6992660, 16 bytes long.
 Data: <   M            > 80 EA 82 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x0000011FF69927A0, 16 bytes long.
 Data: <@  M            > 40 E9 82 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000011FF6988EF0, 16 bytes long.
 Data: < W M            > F8 57 7F 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000011FF6988E50, 16 bytes long.
 Data: < W M            > D8 57 7F 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000011FF6988E00, 16 bytes long.
 Data: <P  M            > 50 04 7F 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000011FF6988D60, 16 bytes long.
 Data: <0  M            > 30 04 7F 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000011FF6988D10, 16 bytes long.
 Data: <   M            > E0 02 7F 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000011FF6988C70, 16 bytes long.
 Data: <   M            > 10 04 7F 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000011FF6988C20, 16 bytes long.
 Data: <p  M            > 70 04 7F 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000011FF6988B80, 16 bytes long.
 Data: <  }M            > 18 C0 7D 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>