Task 38677260

Name	test_226-GPUGRID_TEST_ATM_40STEP_20261023-20-40-RND1126_0
Workunit	31619140
Created	26 Oct 2026, 13:46:49 UTC
Sent	26 Oct 2026, 13:46:55 UTC
Report deadline	31 Oct 2026, 13:46:55 UTC
Received	26 Oct 2026, 15:55:47 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	562435
Run time	1 hours 46 min 30 sec
CPU time	1 hours 36 min 59 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	5,156.89 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	665.07 MB
Peak swap size	2.19 GB
Peak disk usage	3.72 GB
Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
08:04:38 (8340): wrapper (7.9.26016): starting
08:04:38 (8340): 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
08:04:41 (8340): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:04:41 (8340): 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) : {3835162} normal block at 0x000001C21BAE7700, 8 bytes long.
 Data: <  7     > 00 00 37 1D C2 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833944} normal block at 0x000001C21D6DC420, 1080 bytes long.
 Data: <4               > 34 18 00 00 CD CD CD CD 84 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001C21BAF0F40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
08:57:09 (3124): wrapper (7.9.26016): starting
08:57:09 (3124): 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
09:55:05 (3124): C:/Windows/system32/cmd.exe exited; CPU time 3293.312500
09:55:05 (3124): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 37699690 bytes.
Dumping objects ->
{1604} normal block at 0x000002A18958B070, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1593} normal block at 0x000002A18958B000, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1582} normal block at 0x000002A18958B5B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1571} normal block at 0x000002A18958B3F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1560} normal block at 0x000002A18958B540, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1529} normal block at 0x000002A189576270, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1518} normal block at 0x000002A189592640, 235 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) : {1515} normal block at 0x000002A189591330, 8 bytes long.
 Data: <        > 00 00 F1 8A A1 02 00 00 
{908} normal block at 0x000002A189592B00, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{298} normal block at 0x000002A189591A10, 8 bytes long.
 Data: < 5Y     > D0 35 59 89 A1 02 00 00 
{289} normal block at 0x000002A189575BC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000002A189591740, 16 bytes long.
 Data: < 4Y             > D8 34 59 89 A1 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002A1895911F0, 16 bytes long.
 Data: < 4Y             > B0 34 59 89 A1 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A18958C480, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000002A1895910B0, 16 bytes long.
 Data: < 4Y             > 88 34 59 89 A1 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A1895911A0, 16 bytes long.
 Data: <`4Y             > 60 34 59 89 A1 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A189591A60, 16 bytes long.
 Data: <84Y             > 38 34 59 89 A1 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A189591290, 16 bytes long.
 Data: < 4Y             > 10 34 59 89 A1 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A18958B380, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000002A189591470, 16 bytes long.
 Data: <X[W             > 58 5B 57 89 A1 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A18958CDE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000002A189591600, 16 bytes long.
 Data: <0[W             > 30 5B 57 89 A1 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A189591C90, 16 bytes long.
 Data: < [W             > 08 5B 57 89 A1 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002A1895916F0, 16 bytes long.
 Data: < ZW             > E0 5A 57 89 A1 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A1895912E0, 16 bytes long.
 Data: < ZW             > B8 5A 57 89 A1 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A189591510, 16 bytes long.
 Data: < ZW             > 90 5A 57 89 A1 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002A189591650, 16 bytes long.
 Data: <hZW             > 68 5A 57 89 A1 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A18958CC60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000002A189591060, 16 bytes long.
 Data: <@ZW             > 40 5A 57 89 A1 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A189575A40, 320 bytes long.
 Data: <` Y     ` X     > 60 10 59 89 A1 02 00 00 60 CC 58 89 A1 02 00 00 
{268} normal block at 0x000002A1895916A0, 16 bytes long.
 Data: < 3Y             > F0 33 59 89 A1 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A1895918D0, 16 bytes long.
 Data: < 3Y             > C8 33 59 89 A1 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A18958CEA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000002A189591C40, 16 bytes long.
 Data: < 3Y             > A0 33 59 89 A1 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A18958D020, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000002A1895919C0, 16 bytes long.
 Data: < 2Y             > E8 32 59 89 A1 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A189591420, 16 bytes long.
 Data: < 2Y             > C0 32 59 89 A1 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002A189590FC0, 16 bytes long.
 Data: < 2Y             > 98 32 59 89 A1 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002A189591BF0, 16 bytes long.
 Data: <p2Y             > 70 32 59 89 A1 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002A189591880, 16 bytes long.
 Data: <H2Y             > 48 32 59 89 A1 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002A189590F70, 16 bytes long.
 Data: < 2Y             > 20 32 59 89 A1 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002A189591830, 16 bytes long.
 Data: <  X             > D0 B4 58 89 A1 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002A18958B4D0, 40 bytes long.
 Data: <0 Y     pbW     > 30 18 59 89 A1 02 00 00 70 62 57 89 A1 02 00 00 
{254} normal block at 0x000002A1895915B0, 16 bytes long.
 Data: < 2Y             > 00 32 59 89 A1 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002A189590F20, 16 bytes long.
 Data: < 1Y             > D8 31 59 89 A1 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002A18958C3C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000002A189591380, 16 bytes long.
 Data: < 1Y             > B0 31 59 89 A1 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000002A1895931B0, 992 bytes long.
 Data: <  Y       X     > 80 13 59 89 A1 02 00 00 C0 C3 58 89 A1 02 00 00 
{86} normal block at 0x000002A18958D200, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000002A189586830, 16 bytes long.
 Data: <  X             > E0 B0 58 89 A1 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000002A18958B0E0, 40 bytes long.
 Data: <0hX       X     > 30 68 58 89 A1 02 00 00 00 D2 58 89 A1 02 00 00 
{63} normal block at 0x000002A1895871E0, 16 bytes long.
 Data: <   ^            > 80 EA C9 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002A189586FB0, 16 bytes long.
 Data: <@  ^            > 40 E9 C9 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002A189586E20, 16 bytes long.
 Data: < W ^            > F8 57 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002A189586CE0, 16 bytes long.
 Data: < W ^            > D8 57 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002A189586A10, 16 bytes long.
 Data: <P  ^            > 50 04 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002A189586380, 16 bytes long.
 Data: <0  ^            > 30 04 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002A189586330, 16 bytes long.
 Data: <   ^            > E0 02 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002A189586790, 16 bytes long.
 Data: <   ^            > 10 04 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002A1895866A0, 16 bytes long.
 Data: <p  ^            > 70 04 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002A189586DD0, 16 bytes long.
 Data: <   ^            > 18 C0 C4 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>