Task 38684158

Name	test_750-GPUGRID_TEST_ATM_40STEP_20261023-13-40-RND8269_0
Workunit	31625679
Created	27 Oct 2026, 14:56:42 UTC
Sent	27 Oct 2026, 14:56:45 UTC
Report deadline	1 Nov 2026, 14:56:45 UTC
Received	27 Oct 2026, 16:39:39 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	641051
Run time	24 min 6 sec
CPU time	21 min 48 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	53,456.43 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	741.78 MB
Peak swap size	13.03 GB
Peak disk usage	3.03 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:01:32 (22292): wrapper (7.9.26016): starting
12:01:32 (22292): 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
12:01:33 (22292): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:01:33 (22292): 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\31\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\31\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) : {3835109} normal block at 0x00000275551EDE60, 8 bytes long.
 Data: <   Uu   > 00 00 14 55 75 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x0000027557511330, 1080 bytes long.
 Data: <X       $       > 58 0D 00 00 CD CD CD CD 24 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000275551E52E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
12:14:16 (28656): wrapper (7.9.26016): starting
12:14:16 (28656): 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\31\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1455} normal block at 0x0000023539F445A0, 8 bytes long.
 Data: <   95   > 00 00 E9 39 35 02 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000023539F45890, 1080 bytes long.
 Data: <        \       > D0 99 00 00 CD CD CD CD 5C 01 00 00 00 00 00 00 
Object dump complete.
12:25:43 (27780): wrapper (7.9.26016): starting
12:25:43 (27780): 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\31\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
12:38:56 (27780): C:/Windows/system32/cmd.exe exited; CPU time 792.781250
12:38:56 (27780): 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: 16817221 bytes.
Dumping objects ->
{1543} normal block at 0x000001A7D0433B40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1532} normal block at 0x000001A7D0433AD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1521} normal block at 0x000001A7D0433C20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1510} normal block at 0x000001A7D0433BB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1499} normal block at 0x000001A7D0433F30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1468} normal block at 0x000001A7D041EC90, 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) : {1455} normal block at 0x000001A7D0434F00, 8 bytes long.
 Data: <  -     > 00 00 2D D0 A7 01 00 00 
{305} normal block at 0x000001A7D04350E0, 8 bytes long.
 Data: < XC     > 90 58 43 D0 A7 01 00 00 
{296} normal block at 0x000001A7D04303A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001A7D04345F0, 16 bytes long.
 Data: < WC             > 98 57 43 D0 A7 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A7D04351D0, 16 bytes long.
 Data: <pWC             > 70 57 43 D0 A7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A7D042F0F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001A7D0434780, 16 bytes long.
 Data: <HWC             > 48 57 43 D0 A7 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A7D0434730, 16 bytes long.
 Data: < WC             > 20 57 43 D0 A7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A7D0434C80, 16 bytes long.
 Data: < VC             > F8 56 43 D0 A7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A7D0435040, 16 bytes long.
 Data: < VC             > D0 56 43 D0 A7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A7D0433C90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001A7D0434AF0, 16 bytes long.
 Data: <X A             > 58 E0 41 D0 A7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A7D042F450, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001A7D0435130, 16 bytes long.
 Data: <0 A             > 30 E0 41 D0 A7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A7D04353B0, 16 bytes long.
 Data: <  A             > 08 E0 41 D0 A7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A7D0435310, 16 bytes long.
 Data: <  A             > E0 DF 41 D0 A7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A7D0434EB0, 16 bytes long.
 Data: <  A             > B8 DF 41 D0 A7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A7D0434A50, 16 bytes long.
 Data: <  A             > 90 DF 41 D0 A7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A7D0434D20, 16 bytes long.
 Data: <h A             > 68 DF 41 D0 A7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A7D042F150, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001A7D0434640, 16 bytes long.
 Data: <@ A             > 40 DF 41 D0 A7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A7D041DF40, 320 bytes long.
 Data: <@FC     P B     > 40 46 43 D0 A7 01 00 00 50 F1 42 D0 A7 01 00 00 
{275} normal block at 0x000001A7D04345A0, 16 bytes long.
 Data: < VC             > B0 56 43 D0 A7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A7D0434AA0, 16 bytes long.
 Data: < VC             > 88 56 43 D0 A7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A7D042F690, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001A7D0434C30, 16 bytes long.
 Data: <`VC             > 60 56 43 D0 A7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A7D042F390, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001A7D04348C0, 16 bytes long.
 Data: < UC             > A8 55 43 D0 A7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A7D0434870, 16 bytes long.
 Data: < UC             > 80 55 43 D0 A7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A7D0435090, 16 bytes long.
 Data: <XUC             > 58 55 43 D0 A7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A7D0434500, 16 bytes long.
 Data: <0UC             > 30 55 43 D0 A7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A7D0434FF0, 16 bytes long.
 Data: < UC             > 08 55 43 D0 A7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A7D0435270, 16 bytes long.
 Data: < TC             > E0 54 43 D0 A7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A7D0434D70, 16 bytes long.
 Data: <`:C             > 60 3A 43 D0 A7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A7D0433A60, 40 bytes long.
 Data: <pMC       A     > 70 4D 43 D0 A7 01 00 00 90 EC 41 D0 A7 01 00 00 
{261} normal block at 0x000001A7D0434B90, 16 bytes long.
 Data: < TC             > C0 54 43 D0 A7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A7D0435360, 16 bytes long.
 Data: < TC             > 98 54 43 D0 A7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A7D042F2D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001A7D0434FA0, 16 bytes long.
 Data: <pTC             > 70 54 43 D0 A7 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001A7D0435470, 992 bytes long.
 Data: < OC       B     > A0 4F 43 D0 A7 01 00 00 D0 F2 42 D0 A7 01 00 00 
{93} normal block at 0x000001A7D042EDF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001A7D042E450, 16 bytes long.
 Data: <  A             > 00 C2 41 D0 A7 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001A7D041C200, 40 bytes long.
 Data: <P B       B     > 50 E4 42 D0 A7 01 00 00 F0 ED 42 D0 A7 01 00 00 
{70} normal block at 0x000001A7D042E310, 16 bytes long.
 Data: <  !             > 80 EA 21 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A7D042DAF0, 16 bytes long.
 Data: <@ !             > 40 E9 21 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A7D042DE10, 16 bytes long.
 Data: < W              > F8 57 1E 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A7D042D960, 16 bytes long.
 Data: < W              > D8 57 1E 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A7D042E810, 16 bytes long.
 Data: <P               > 50 04 1E 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A7D042DD70, 16 bytes long.
 Data: <0               > 30 04 1E 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A7D042DAA0, 16 bytes long.
 Data: <                > E0 02 1E 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A7D042DA00, 16 bytes long.
 Data: <                > 10 04 1E 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A7D042E040, 16 bytes long.
 Data: <p               > 70 04 1E 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A7D042DFA0, 16 bytes long.
 Data: <                > 18 C0 1C 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>