Task 38665054

Name	test_379-GPUGRID_TEST_ATM_40STEP_20261023-15-40-RND6691_0
Workunit	31608174
Created	25 Oct 2026, 0:34:36 UTC
Sent	25 Oct 2026, 6:44:26 UTC
Report deadline	30 Oct 2026, 6:44:26 UTC
Received	25 Oct 2026, 9:53:14 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	654477
Run time	52 min 2 sec
CPU time	41 min 46 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	7,184.41 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	711.56 MB
Peak swap size	6.75 GB
Peak disk usage	4.11 GB
Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:47:04 (16932): wrapper (7.9.26016): starting
09:47:04 (16932): 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
09:47:07 (16932): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:47:07 (16932): 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\1\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\1\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) : {3835181} normal block at 0x0000014C235CEB50, 8 bytes long.
 Data: <   #L   > 00 00 B0 23 4C 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x0000014C251FE3B0, 1080 bytes long.
 Data: <h^              > 68 5E 00 00 CD CD CD CD B4 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000014C235D0CB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
10:33:51 (20492): wrapper (7.9.26016): starting
10:33:51 (20492): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1528} normal block at 0x00000243A2306280, 8 bytes long.
 Data: <    C   > 00 00 81 A2 43 02 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x00000243A2306940, 1080 bytes long.
 Data: <,&      H       > 2C 26 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
10:46:20 (5892): wrapper (7.9.26016): starting
10:46:20 (5892): 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\1\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
10:51:53 (5892): C:/Windows/system32/cmd.exe exited; CPU time 249.890625
10:51:53 (5892): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 6923766 bytes.
Dumping objects ->
{1617} normal block at 0x000001F3BE0F61F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1606} normal block at 0x000001F3BE0F6570, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1595} normal block at 0x000001F3BE0F68F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1584} normal block at 0x000001F3BE0F65E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1573} normal block at 0x000001F3BE0F63B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1542} normal block at 0x000001F3BE0E0D40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1531} normal block at 0x000001F3BE0DC300, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {1528} normal block at 0x000001F3BE0F7810, 8 bytes long.
 Data: <  S     > 00 00 53 BE F3 01 00 00 
{909} normal block at 0x000001F3BE0EFF90, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{304} normal block at 0x000001F3BE0F77C0, 8 bytes long.
 Data: < }      > E0 7D 0F BE F3 01 00 00 
{295} normal block at 0x000001F3BE0E7950, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001F3BE0F6E60, 16 bytes long.
 Data: < |              > E8 7C 0F BE F3 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F3BE0F70E0, 16 bytes long.
 Data: < |              > C0 7C 0F BE F3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F3BE0F12A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001F3BE0F7450, 16 bytes long.
 Data: < |              > 98 7C 0F BE F3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F3BE0F7770, 16 bytes long.
 Data: <p|              > 70 7C 0F BE F3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F3BE0F75E0, 16 bytes long.
 Data: <H|              > 48 7C 0F BE F3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F3BE0F7310, 16 bytes long.
 Data: < |              > 20 7C 0F BE F3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F3BE0F6500, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001F3BE0F7090, 16 bytes long.
 Data: <(               > 28 FF 0E BE F3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F3BE0F2020, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001F3BE0F7400, 16 bytes long.
 Data: <                > 00 FF 0E BE F3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F3BE0F7680, 16 bytes long.
 Data: <                > D8 FE 0E BE F3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F3BE0F78B0, 16 bytes long.
 Data: <                > B0 FE 0E BE F3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F3BE0F72C0, 16 bytes long.
 Data: <                > 88 FE 0E BE F3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F3BE0F76D0, 16 bytes long.
 Data: <`               > 60 FE 0E BE F3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F3BE0F6BE0, 16 bytes long.
 Data: <8               > 38 FE 0E BE F3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F3BE0F15A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001F3BE0F6CD0, 16 bytes long.
 Data: <                > 10 FE 0E BE F3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F3BE0EFE10, 320 bytes long.
 Data: < l              > D0 6C 0F BE F3 01 00 00 A0 15 0F BE F3 01 00 00 
{274} normal block at 0x000001F3BE0F6B90, 16 bytes long.
 Data: < |              > 00 7C 0F BE F3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F3BE0F7720, 16 bytes long.
 Data: < {              > D8 7B 0F BE F3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F3BE0F1300, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001F3BE0F7040, 16 bytes long.
 Data: < {              > B0 7B 0F BE F3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F3BE0F1780, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001F3BE0F73B0, 16 bytes long.
 Data: < z              > F8 7A 0F BE F3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F3BE0F6FF0, 16 bytes long.
 Data: < z              > D0 7A 0F BE F3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F3BE0F7950, 16 bytes long.
 Data: < z              > A8 7A 0F BE F3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F3BE0F6FA0, 16 bytes long.
 Data: < z              > 80 7A 0F BE F3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F3BE0F7270, 16 bytes long.
 Data: <Xz              > 58 7A 0F BE F3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F3BE0F6D70, 16 bytes long.
 Data: <0z              > 30 7A 0F BE F3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F3BE0F6F50, 16 bytes long.
 Data: < d              > 90 64 0F BE F3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F3BE0F6490, 40 bytes long.
 Data: <Po      @       > 50 6F 0F BE F3 01 00 00 40 0D 0E BE F3 01 00 00 
{260} normal block at 0x000001F3BE0F7220, 16 bytes long.
 Data: < z              > 10 7A 0F BE F3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F3BE0F6A00, 16 bytes long.
 Data: < y              > E8 79 0F BE F3 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F3BE0F20E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001F3BE0F7180, 16 bytes long.
 Data: < y              > C0 79 0F BE F3 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F3BE0F79C0, 992 bytes long.
 Data: < q              > 80 71 0F BE F3 01 00 00 E0 20 0F BE F3 01 00 00 
{92} normal block at 0x000001F3BE0F1FC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001F3BE0F0B30, 16 bytes long.
 Data: <                > 90 FF 0D BE F3 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001F3BE0DFF90, 40 bytes long.
 Data: <0               > 30 0B 0F BE F3 01 00 00 C0 1F 0F BE F3 01 00 00 
{69} normal block at 0x000001F3BE0F0A90, 16 bytes long.
 Data: <                > 80 EA B8 D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F3BE0F03B0, 16 bytes long.
 Data: <@               > 40 E9 B8 D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F3BE0F0220, 16 bytes long.
 Data: < W              > F8 57 B5 D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F3BE0F0F40, 16 bytes long.
 Data: < W              > D8 57 B5 D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F3BE0F07C0, 16 bytes long.
 Data: <P               > 50 04 B5 D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F3BE0F1120, 16 bytes long.
 Data: <0               > 30 04 B5 D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F3BE0F0A40, 16 bytes long.
 Data: <                > E0 02 B5 D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F3BE0F09F0, 16 bytes long.
 Data: <                > 10 04 B5 D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F3BE0F0770, 16 bytes long.
 Data: <p               > 70 04 B5 D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F3BE0F0F90, 16 bytes long.
 Data: <                > 18 C0 B3 D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>