Task 38605595

Name	tnks2_A22_A23_r0_5-QUICO_ATM_GAFF2_NAGL_TNKS2-1-6-RND6408_0
Workunit	31559454
Created	13 Apr 2026, 21:58:13 UTC
Sent	13 Apr 2026, 21:58:22 UTC
Report deadline	18 Apr 2026, 21:58:22 UTC
Received	14 Apr 2026, 2:17:52 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	651568
Run time	3 hours 26 min 26 sec
CPU time	3 hours 22 min 25 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	31,237.10 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	531.07 MB
Peak swap size	6.65 GB
Peak disk usage	2.96 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:04:13 (39016): wrapper (7.9.26016): starting
17:04:13 (39016): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A23_0.pdb
QB_A22_A23_0.xml
QB_A22_A23.inpcrd
QB_A22_A23_input.yaml
QB_A22_A23.pdb
QB_A22_A23.prmtop
QB_A22_A23_sys.xml
run.bat
run.sh
17:04:15 (39016): Library/usr/bin/tar.exe exited; CPU time 0.031250
17:04:15 (39016): 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 'E:\BIONIC_DATA\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 'E:\BIONIC_DATA\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) : {3835150} normal block at 0x00000244B4F8D940, 8 bytes long.
 Data: <    D   > 00 00 F6 B4 44 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x00000244B6CA35D0, 1080 bytes long.
 Data: <x       4       > 78 A1 00 00 CD CD CD CD 34 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000244B4F80B80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
17:51:34 (28100): wrapper (7.9.26016): starting
17:51:34 (28100): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file E:\BIONIC_DATA\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
21:17:30 (28100): C:/Windows/system32/cmd.exe exited; CPU time 12145.187500
21:17:30 (28100): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 244762422 bytes.
Dumping objects ->
{1581} normal block at 0x000001E4651D5000, 48 bytes long.
 Data: <PATH=E:\BIONIC_D> 50 41 54 48 3D 45 3A 5C 42 49 4F 4E 49 43 5F 44 
{1570} normal block at 0x000001E4651D0FF0, 32 bytes long.
 Data: <HOME=E:\BIONIC_D> 48 4F 4D 45 3D 45 3A 5C 42 49 4F 4E 49 43 5F 44 
{1559} normal block at 0x000001E4651D0810, 32 bytes long.
 Data: <TMP=E:\BIONIC_DA> 54 4D 50 3D 45 3A 5C 42 49 4F 4E 49 43 5F 44 41 
{1548} normal block at 0x000001E4651D0CF0, 32 bytes long.
 Data: <TEMP=E:\BIONIC_D> 54 45 4D 50 3D 45 3A 5C 42 49 4F 4E 49 43 5F 44 
{1537} normal block at 0x000001E4651D0C30, 32 bytes long.
 Data: <TMPDIR=E:\BIONIC> 54 4D 50 44 49 52 3D 45 3A 5C 42 49 4F 4E 49 43 
{1506} normal block at 0x000001E4651D4E40, 48 bytes long.
 Data: <PATH=E:\BIONIC_D> 50 41 54 48 3D 45 3A 5C 42 49 4F 4E 49 43 5F 44 
..\api\boinc_api.cpp(309) : {1493} normal block at 0x000001E4651D8030, 8 bytes long.
 Data: <   e    > 00 00 14 65 E4 01 00 00 
{308} normal block at 0x000001E4651D7E00, 8 bytes long.
 Data: <   e    > E0 87 1D 65 E4 01 00 00 
{299} normal block at 0x000001E4651C0130, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001E4651D75E0, 16 bytes long.
 Data: <   e            > E8 86 1D 65 E4 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E4651D7590, 16 bytes long.
 Data: <   e            > C0 86 1D 65 E4 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E4651D0630, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001E4651D79F0, 16 bytes long.
 Data: <   e            > 98 86 1D 65 E4 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E4651D7450, 16 bytes long.
 Data: <p  e            > 70 86 1D 65 E4 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E4651D79A0, 16 bytes long.
 Data: <H  e            > 48 86 1D 65 E4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E4651D8350, 16 bytes long.
 Data: <   e            > 20 86 1D 65 E4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E4651D4F90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001E4651D7FE0, 16 bytes long.
 Data: <   e            > B8 0D 1C 65 E4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E4651D0E10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001E4651D7C20, 16 bytes long.
 Data: <   e            > 90 0D 1C 65 E4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E4651D7F90, 16 bytes long.
 Data: <h  e            > 68 0D 1C 65 E4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E4651D7900, 16 bytes long.
 Data: <@  e            > 40 0D 1C 65 E4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E4651D7A90, 16 bytes long.
 Data: <   e            > 18 0D 1C 65 E4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E4651D7400, 16 bytes long.
 Data: <   e            > F0 0C 1C 65 E4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E4651D7540, 16 bytes long.
 Data: <   e            > C8 0C 1C 65 E4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E4651D0390, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001E4651D7D60, 16 bytes long.
 Data: <   e            > A0 0C 1C 65 E4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E4651C0CA0, 320 bytes long.
 Data: <`} e       e    > 60 7D 1D 65 E4 01 00 00 90 03 1D 65 E4 01 00 00 
{278} normal block at 0x000001E4651D7860, 16 bytes long.
 Data: <   e            > 00 86 1D 65 E4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E4651D8260, 16 bytes long.
 Data: <   e            > D8 85 1D 65 E4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E4651D0930, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001E4651D7680, 16 bytes long.
 Data: <   e            > B0 85 1D 65 E4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E4651D08D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001E4651D7630, 16 bytes long.
 Data: <   e            > F8 84 1D 65 E4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E4651D7EF0, 16 bytes long.
 Data: <   e            > D0 84 1D 65 E4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E4651D74A0, 16 bytes long.
 Data: <   e            > A8 84 1D 65 E4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E4651D7EA0, 16 bytes long.
 Data: <   e            > 80 84 1D 65 E4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E4651D7F40, 16 bytes long.
 Data: <X  e            > 58 84 1D 65 E4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E4651D81C0, 16 bytes long.
 Data: <0  e            > 30 84 1D 65 E4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E4651D7DB0, 16 bytes long.
 Data: < P e            > E0 50 1D 65 E4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E4651D50E0, 40 bytes long.
 Data: < } e    @N e    > B0 7D 1D 65 E4 01 00 00 40 4E 1D 65 E4 01 00 00 
{264} normal block at 0x000001E4651D8170, 16 bytes long.
 Data: <   e            > 10 84 1D 65 E4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E4651D7BD0, 16 bytes long.
 Data: <   e            > E8 83 1D 65 E4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E4651D10B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001E4651D78B0, 16 bytes long.
 Data: <   e            > C0 83 1D 65 E4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E4651D83C0, 992 bytes long.
 Data: < x e       e    > B0 78 1D 65 E4 01 00 00 B0 10 1D 65 E4 01 00 00 
{96} normal block at 0x000001E4651D0F90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001E4651CE570, 16 bytes long.
 Data: < L e            > 80 4C 1D 65 E4 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001E4651D4C80, 40 bytes long.
 Data: <p  e       e    > 70 E5 1C 65 E4 01 00 00 90 0F 1D 65 E4 01 00 00 
{73} normal block at 0x000001E4651CEC50, 16 bytes long.
 Data: <                > 80 EA 8E 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001E4651CE110, 16 bytes long.
 Data: <@               > 40 E9 8E 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001E4651CE070, 16 bytes long.
 Data: < W              > F8 57 8B 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E4651CE2F0, 16 bytes long.
 Data: < W              > D8 57 8B 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E4651CE9D0, 16 bytes long.
 Data: <P               > 50 04 8B 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E4651CED90, 16 bytes long.
 Data: <0               > 30 04 8B 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E4651CE980, 16 bytes long.
 Data: <                > E0 02 8B 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E4651CECA0, 16 bytes long.
 Data: <                > 10 04 8B 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E4651CE390, 16 bytes long.
 Data: <p               > 70 04 8B 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E4651CEC00, 16 bytes long.
 Data: <                > 18 C0 89 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>