Task 38659164

Name	test_144-GPUGRID_TEST_ATM_40STEP_20261023-5-40-RND4123_0
Workunit	31602717
Created	24 Oct 2026, 13:17:45 UTC
Sent	24 Oct 2026, 13:21:46 UTC
Report deadline	29 Oct 2026, 13:21:46 UTC
Received	24 Oct 2026, 14:40:25 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	640448
Run time	25 min 8 sec
CPU time	23 min 50 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	22,590.50 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	764.42 MB
Peak swap size	12.95 GB
Peak disk usage	3.03 GB
Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:04:08 (13876): wrapper (7.9.26016): starting
16:04:08 (13876): 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
16:04:09 (13876): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:04:09 (13876): 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) : {3835334} normal block at 0x000001B3B102EA80, 8 bytes long.
 Data: <        > 00 00 FE B0 B3 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000001B3B2E53B90, 1080 bytes long.
 Data: < k              > AC 6B 00 00 CD CD CD CD C4 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001B3B1031220, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
16:15:31 (23740): wrapper (7.9.26016): starting
16:15:31 (23740): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1679} normal block at 0x000001F397BB5020, 8 bytes long.
 Data: <        > 00 00 0E 98 F3 01 00 00 
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000001F397BB5F90, 1080 bytes long.
 Data: < R      H       > E8 52 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
16:20:56 (28100): wrapper (7.9.26016): starting
16:20:56 (28100): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
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
16:39:24 (28100): C:/Windows/system32/cmd.exe exited; CPU time 1097.765625
16:39:24 (28100): 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: 17002904 bytes.
Dumping objects ->
{1767} normal block at 0x000002D7064867E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1756} normal block at 0x000002D706486B60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1745} normal block at 0x000002D706486AF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1734} normal block at 0x000002D706486850, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1723} normal block at 0x000002D706486A10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1692} normal block at 0x000002D70646F4B0, 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) : {1679} normal block at 0x000002D7064855C0, 8 bytes long.
 Data: <        > 00 00 95 06 D7 02 00 00 
{306} normal block at 0x000002D706485340, 8 bytes long.
 Data: < _H     > 90 5F 48 06 D7 02 00 00 
{297} normal block at 0x000002D706476810, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000002D706484BC0, 16 bytes long.
 Data: < ^H             > 98 5E 48 06 D7 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002D706484990, 16 bytes long.
 Data: <p^H             > 70 5E 48 06 D7 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002D706480660, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000002D706485160, 16 bytes long.
 Data: <H^H             > 48 5E 48 06 D7 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002D706485520, 16 bytes long.
 Data: < ^H             > 20 5E 48 06 D7 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002D706484940, 16 bytes long.
 Data: < ]H             > F8 5D 48 06 D7 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002D7064848A0, 16 bytes long.
 Data: < ]H             > D0 5D 48 06 D7 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002D706479050, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000002D7064850C0, 16 bytes long.
 Data: <  G             > E8 8F 47 06 D7 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002D70647FDC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000002D7064854D0, 16 bytes long.
 Data: <  G             > C0 8F 47 06 D7 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002D706484A30, 16 bytes long.
 Data: <  G             > 98 8F 47 06 D7 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002D706485070, 16 bytes long.
 Data: <p G             > 70 8F 47 06 D7 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002D706485110, 16 bytes long.
 Data: <H G             > 48 8F 47 06 D7 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002D706484850, 16 bytes long.
 Data: <  G             > 20 8F 47 06 D7 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002D706484EE0, 16 bytes long.
 Data: <  G             > F8 8E 47 06 D7 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002D706480600, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000002D706484D00, 16 bytes long.
 Data: <  G             > D0 8E 47 06 D7 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002D706478ED0, 320 bytes long.
 Data: < MH       H     > 00 4D 48 06 D7 02 00 00 00 06 48 06 D7 02 00 00 
{276} normal block at 0x000002D706485660, 16 bytes long.
 Data: < ]H             > B0 5D 48 06 D7 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002D706485700, 16 bytes long.
 Data: < ]H             > 88 5D 48 06 D7 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002D70647FD00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000002D706485020, 16 bytes long.
 Data: <`]H             > 60 5D 48 06 D7 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002D7064805A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000002D706484DA0, 16 bytes long.
 Data: < \H             > A8 5C 48 06 D7 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002D706484F30, 16 bytes long.
 Data: < \H             > 80 5C 48 06 D7 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002D706485480, 16 bytes long.
 Data: <X\H             > 58 5C 48 06 D7 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002D7064856B0, 16 bytes long.
 Data: <0\H             > 30 5C 48 06 D7 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002D706485430, 16 bytes long.
 Data: < \H             > 08 5C 48 06 D7 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002D706484800, 16 bytes long.
 Data: < [H             > E0 5B 48 06 D7 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002D7064853E0, 16 bytes long.
 Data: <  F             > B0 C2 46 06 D7 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002D70646C2B0, 40 bytes long.
 Data: < SH       F     > E0 53 48 06 D7 02 00 00 B0 F4 46 06 D7 02 00 00 
{262} normal block at 0x000002D706485390, 16 bytes long.
 Data: < [H             > C0 5B 48 06 D7 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002D706484C10, 16 bytes long.
 Data: < [H             > 98 5B 48 06 D7 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002D70647FE80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000002D7064848F0, 16 bytes long.
 Data: <p[H             > 70 5B 48 06 D7 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002D706485B70, 992 bytes long.
 Data: < HH       G     > F0 48 48 06 D7 02 00 00 80 FE 47 06 D7 02 00 00 
{94} normal block at 0x000002D7064804E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000002D70647ED70, 16 bytes long.
 Data: <P F             > 50 F0 46 06 D7 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002D70646F050, 40 bytes long.
 Data: <p G       H     > 70 ED 47 06 D7 02 00 00 E0 04 48 06 D7 02 00 00 
{71} normal block at 0x000002D70647ECD0, 16 bytes long.
 Data: <   "            > 80 EA F1 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002D70647F1D0, 16 bytes long.
 Data: <@  "            > 40 E9 F1 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002D70647F180, 16 bytes long.
 Data: < W "            > F8 57 EE 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002D70647EAF0, 16 bytes long.
 Data: < W "            > D8 57 EE 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002D70647F720, 16 bytes long.
 Data: <P  "            > 50 04 EE 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002D70647F360, 16 bytes long.
 Data: <0  "            > 30 04 EE 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002D70647EB90, 16 bytes long.
 Data: <   "            > E0 02 EE 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002D70647E8C0, 16 bytes long.
 Data: <   "            > 10 04 EE 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002D70647EE10, 16 bytes long.
 Data: <p  "            > 70 04 EE 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002D70647E870, 16 bytes long.
 Data: <   "            > 18 C0 EC 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>