Task 38655702

Name	test_717-GPUGRID_TEST_ATM_40STEP_20261023-4-40-RND8342_0
Workunit	31599454
Created	24 Oct 2026, 9:50:47 UTC
Sent	24 Oct 2026, 9:50:51 UTC
Report deadline	29 Oct 2026, 9:50:51 UTC
Received	24 Oct 2026, 10:41:03 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	646090
Run time	37 min 36 sec
CPU time	34 min 4 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	20,847.14 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	698.98 MB
Peak swap size	6.90 GB
Peak disk usage	3.02 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
02:55:36 (31624): wrapper (7.9.26016): starting
02:55:36 (31624): 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
02:55:37 (31624): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:55:37 (31624): 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) : {3835123} normal block at 0x0000022DA7F2E960, 8 bytes long.
 Data: <  # -   > 00 00 23 A8 2D 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833972} normal block at 0x0000022DA9B65940, 1080 bytes long.
 Data: <H       X       > 48 85 00 00 CD CD CD CD 58 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000022DA7F322B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
03:04:21 (17744): wrapper (7.9.26016): starting
03:04:21 (17744): 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
03:38:36 (4296): wrapper (7.9.26016): starting
03:38:36 (4296): 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
03:40:38 (4296): C:/Windows/system32/cmd.exe exited; CPU time 88.390625
03:40:38 (4296): 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: 2171296 bytes.
Dumping objects ->
{1550} normal block at 0x000001C7A75752A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1539} normal block at 0x000001C7A7574E40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1528} normal block at 0x000001C7A7574C10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1517} normal block at 0x000001C7A7574CF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1506} normal block at 0x000001C7A7575000, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1475} normal block at 0x000001C7A7560AE0, 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) : {1462} normal block at 0x000001C7A7577170, 8 bytes long.
 Data: <        > 00 00 8F A7 C7 01 00 00 
{312} normal block at 0x000001C7A7577260, 8 bytes long.
 Data: <@|W     > 40 7C 57 A7 C7 01 00 00 
{303} normal block at 0x000001C7A7567CB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x000001C7A7576AE0, 16 bytes long.
 Data: <H{W             > 48 7B 57 A7 C7 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001C7A75769A0, 16 bytes long.
 Data: < {W             > 20 7B 57 A7 C7 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001C7A7571620, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x000001C7A7577120, 16 bytes long.
 Data: < zW             > F8 7A 57 A7 C7 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001C7A7577030, 16 bytes long.
 Data: < zW             > D0 7A 57 A7 C7 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001C7A7576C20, 16 bytes long.
 Data: < zW             > A8 7A 57 A7 C7 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C7A7576A90, 16 bytes long.
 Data: < zW             > 80 7A 57 A7 C7 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C7A7574DD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x000001C7A75776C0, 16 bytes long.
 Data: <  U             > D8 FE 55 A7 C7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C7A7571380, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x000001C7A7577210, 16 bytes long.
 Data: <  U             > B0 FE 55 A7 C7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C7A75771C0, 16 bytes long.
 Data: <  U             > 88 FE 55 A7 C7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C7A7577080, 16 bytes long.
 Data: <` U             > 60 FE 55 A7 C7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C7A7576F40, 16 bytes long.
 Data: <8 U             > 38 FE 55 A7 C7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C7A7577530, 16 bytes long.
 Data: <  U             > 10 FE 55 A7 C7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C7A7577670, 16 bytes long.
 Data: <  U             > E8 FD 55 A7 C7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C7A7570F00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x000001C7A75768B0, 16 bytes long.
 Data: <  U             > C0 FD 55 A7 C7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C7A755FDC0, 320 bytes long.
 Data: < hW       W     > B0 68 57 A7 C7 01 00 00 00 0F 57 A7 C7 01 00 00 
{282} normal block at 0x000001C7A7577710, 16 bytes long.
 Data: <`zW             > 60 7A 57 A7 C7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C7A75777B0, 16 bytes long.
 Data: <8zW             > 38 7A 57 A7 C7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C7A75710E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x000001C7A7576FE0, 16 bytes long.
 Data: < zW             > 10 7A 57 A7 C7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C7A7570CC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x000001C7A7577620, 16 bytes long.
 Data: <XyW             > 58 79 57 A7 C7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C7A75770D0, 16 bytes long.
 Data: <0yW             > 30 79 57 A7 C7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C7A7577440, 16 bytes long.
 Data: < yW             > 08 79 57 A7 C7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C7A7576860, 16 bytes long.
 Data: < xW             > E0 78 57 A7 C7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C7A7577350, 16 bytes long.
 Data: < xW             > B8 78 57 A7 C7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C7A75772B0, 16 bytes long.
 Data: < xW             > 90 78 57 A7 C7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C7A7576EF0, 16 bytes long.
 Data: < LW             > 80 4C 57 A7 C7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C7A7574C80, 40 bytes long.
 Data: < nW       V     > F0 6E 57 A7 C7 01 00 00 E0 0A 56 A7 C7 01 00 00 
{268} normal block at 0x000001C7A7576900, 16 bytes long.
 Data: <pxW             > 70 78 57 A7 C7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C7A75773F0, 16 bytes long.
 Data: <HxW             > 48 78 57 A7 C7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C7A75711A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x000001C7A7577490, 16 bytes long.
 Data: < xW             > 20 78 57 A7 C7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C7A7577820, 992 bytes long.
 Data: < tW       W     > 90 74 57 A7 C7 01 00 00 A0 11 57 A7 C7 01 00 00 
{100} normal block at 0x000001C7A75709C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x000001C7A756EFA0, 16 bytes long.
 Data: < PW             > E0 50 57 A7 C7 01 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x000001C7A75750E0, 40 bytes long.
 Data: <  V       W     > A0 EF 56 A7 C7 01 00 00 C0 09 57 A7 C7 01 00 00 
{77} normal block at 0x000001C7A756E960, 16 bytes long.
 Data: <                > 80 EA BA A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001C7A756E9B0, 16 bytes long.
 Data: <@               > 40 E9 BA A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001C7A756F0E0, 16 bytes long.
 Data: < W              > F8 57 B7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001C7A756E2D0, 16 bytes long.
 Data: < W              > D8 57 B7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001C7A756E6E0, 16 bytes long.
 Data: <P               > 50 04 B7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001C7A756F090, 16 bytes long.
 Data: <0               > 30 04 B7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001C7A756E370, 16 bytes long.
 Data: <                > E0 02 B7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C7A756F040, 16 bytes long.
 Data: <                > 10 04 B7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C7A756EFF0, 16 bytes long.
 Data: <p               > 70 04 B7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C7A756EEB0, 16 bytes long.
 Data: <                > 18 C0 B5 A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>