Task 38680103

Name	test_417-GPUGRID_TEST_ATM_40STEP_20261023-14-40-RND8144_0
Workunit	31621845
Created	26 Oct 2026, 22:49:37 UTC
Sent	26 Oct 2026, 22:49:40 UTC
Report deadline	31 Oct 2026, 22:49:40 UTC
Received	27 Oct 2026, 0:59:49 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	562435
Run time	1 hours 49 min 25 sec
CPU time	1 hours 40 min 57 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	645.66 MB
Peak swap size	2.19 GB
Peak disk usage	3.03 GB
Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:54:18 (3236): wrapper (7.9.26016): starting
16:54:18 (3236): 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
16:54:21 (3236): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:54:21 (3236): 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\2\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\2\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 0x000001A4DEAD6F10, 8 bytes long.
 Data: <        > 00 00 AB DE A4 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833944} normal block at 0x000001A4E0648460, 1080 bytes long.
 Data: <`               > 60 04 00 00 CD CD CD CD D0 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001A4DEAE0FE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
18:10:29 (5416): wrapper (7.9.26016): starting
18:10:29 (5416): 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\2\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
18:59:00 (5416): C:/Windows/system32/cmd.exe exited; CPU time 2744.343750
18:59:00 (5416): 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: 31349454 bytes.
Dumping objects ->
{1604} normal block at 0x000002B43469B620, 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 0x000002B43469B5B0, 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 0x000002B43469B540, 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 0x000002B43469B3F0, 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 0x000002B43469B460, 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 0x000002B434688EB0, 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 0x000002B4346A2150, 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 0x000002B4346A1F10, 8 bytes long.
 Data: <  a4    > 00 00 61 34 B4 02 00 00 
{908} normal block at 0x000002B4346A2E60, 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 0x000002B4346A1380, 8 bytes long.
 Data: < 8j4    > 00 38 6A 34 B4 02 00 00 
{289} normal block at 0x000002B4346A0F10, 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 0x000002B4346A11F0, 16 bytes long.
 Data: < 7j4            > 08 37 6A 34 B4 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002B4346A1560, 16 bytes long.
 Data: < 6j4            > E0 36 6A 34 B4 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002B43469C960, 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 0x000002B4346A1100, 16 bytes long.
 Data: < 6j4            > B8 36 6A 34 B4 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002B4346A1D80, 16 bytes long.
 Data: < 6j4            > 90 36 6A 34 B4 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002B4346A10B0, 16 bytes long.
 Data: <h6j4            > 68 36 6A 34 B4 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B4346A1600, 16 bytes long.
 Data: <@6j4            > 40 36 6A 34 B4 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002B43469B310, 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 0x000002B4346A1060, 16 bytes long.
 Data: <  j4            > A8 0E 6A 34 B4 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002B43469D0E0, 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 0x000002B4346A18D0, 16 bytes long.
 Data: <  j4            > 80 0E 6A 34 B4 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002B4346A1420, 16 bytes long.
 Data: <X j4            > 58 0E 6A 34 B4 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002B4346A19C0, 16 bytes long.
 Data: <0 j4            > 30 0E 6A 34 B4 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002B4346A1880, 16 bytes long.
 Data: <  j4            > 08 0E 6A 34 B4 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002B4346A1EC0, 16 bytes long.
 Data: <  j4            > E0 0D 6A 34 B4 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002B4346A1010, 16 bytes long.
 Data: <  j4            > B8 0D 6A 34 B4 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002B43469CE40, 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 0x000002B4346A11A0, 16 bytes long.
 Data: <  j4            > 90 0D 6A 34 B4 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002B4346A0D90, 320 bytes long.
 Data: <  j4    @ i4    > A0 11 6A 34 B4 02 00 00 40 CE 69 34 B4 02 00 00 
{268} normal block at 0x000002B4346A1830, 16 bytes long.
 Data: < 6j4            > 20 36 6A 34 B4 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002B4346A1C90, 16 bytes long.
 Data: < 5j4            > F8 35 6A 34 B4 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002B43469D260, 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 0x000002B4346A1E20, 16 bytes long.
 Data: < 5j4            > D0 35 6A 34 B4 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002B43469C900, 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 0x000002B4346A1BF0, 16 bytes long.
 Data: < 5j4            > 18 35 6A 34 B4 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002B4346A1740, 16 bytes long.
 Data: < 4j4            > F0 34 6A 34 B4 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002B4346A13D0, 16 bytes long.
 Data: < 4j4            > C8 34 6A 34 B4 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002B4346A1F60, 16 bytes long.
 Data: < 4j4            > A0 34 6A 34 B4 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002B4346A1E70, 16 bytes long.
 Data: <x4j4            > 78 34 6A 34 B4 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002B4346A14C0, 16 bytes long.
 Data: <P4j4            > 50 34 6A 34 B4 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002B4346A1BA0, 16 bytes long.
 Data: <  i4            > 80 B3 69 34 B4 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002B43469B380, 40 bytes long.
 Data: <  j4      h4    > A0 1B 6A 34 B4 02 00 00 B0 8E 68 34 B4 02 00 00 
{254} normal block at 0x000002B4346A15B0, 16 bytes long.
 Data: <04j4            > 30 34 6A 34 B4 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002B4346A1150, 16 bytes long.
 Data: < 4j4            > 08 34 6A 34 B4 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002B43469C4E0, 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 0x000002B4346A1B50, 16 bytes long.
 Data: < 3j4            > E0 33 6A 34 B4 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000002B4346A33E0, 992 bytes long.
 Data: <P j4      i4    > 50 1B 6A 34 B4 02 00 00 E0 C4 69 34 B4 02 00 00 
{86} normal block at 0x000002B43469CD80, 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 0x000002B434697000, 16 bytes long.
 Data: <0 i4            > 30 B2 69 34 B4 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000002B43469B230, 40 bytes long.
 Data: < pi4      i4    > 00 70 69 34 B4 02 00 00 80 CD 69 34 B4 02 00 00 
{63} normal block at 0x000002B434696F10, 16 bytes long.
 Data: <   ^            > 80 EA C9 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002B434696830, 16 bytes long.
 Data: <@  ^            > 40 E9 C9 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002B434696420, 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 0x000002B434696D80, 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 0x000002B434696790, 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 0x000002B434696D30, 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 0x000002B434696A10, 16 bytes long.
 Data: <   ^            > E0 02 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002B434697140, 16 bytes long.
 Data: <   ^            > 10 04 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002B434696EC0, 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 0x000002B434696920, 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>
]]>