Task 38636174

Name	cdk8_A26_A01_r0_1-QUICO_ATM_OpenFF23_NAGL_cdk8-1-6-RND8047_1
Workunit	31575908
Created	29 Apr 2026, 0:28:23 UTC
Sent	29 Apr 2026, 0:28:26 UTC
Report deadline	4 May 2026, 0:28:26 UTC
Received	30 Apr 2026, 14:59:32 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	617107
Run time	23 hours 5 min 49 sec
CPU time	16 hours 43 min 16 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	12,352.66 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	1.04 GB
Peak swap size	8.78 GB
Peak disk usage	3.80 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:33:06 (71264): wrapper (7.9.26016): starting
20:33:06 (71264): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A01_0.pdb
QB_A26_A01_0.xml
QB_A26_A01.inpcrd
QB_A26_A01_input.yaml
QB_A26_A01.pdb
QB_A26_A01.prmtop
QB_A26_A01_sys.xml
run.bat
run.sh
20:33:08 (71264): Library/usr/bin/tar.exe exited; CPU time 0.031250
20:33:08 (71264): 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\15\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\15\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) : {3835399} normal block at 0x000002725188D900, 8 bytes long.
 Data: <   Qr   > 00 00 F1 51 72 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x00000272518B9B90, 1080 bytes long.
 Data: <                > E0 06 01 00 CD CD CD CD E8 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000027251880E80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
05:00:01 (64312): wrapper (7.9.26016): starting
05:00:01 (64312): 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\15\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1745} normal block at 0x000001CC14CF4FD0, 8 bytes long.
 Data: <        > 00 00 20 15 CC 01 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001CC14CF6360, 1080 bytes long.
 Data: <                > 94 A1 00 00 CD CD CD CD AC 01 00 00 00 00 00 00 
Object dump complete.
05:00:00 (25188): wrapper (7.9.26016): starting
05:00:00 (25188): 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\15\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
10:58:46 (25188): C:/Windows/system32/cmd.exe exited; CPU time 15383.031250
10:58:46 (25188): 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: 394437331 bytes.
Dumping objects ->
{1833} normal block at 0x0000029951BC4BD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1822} normal block at 0x0000029951BC4C40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1811} normal block at 0x0000029951BC4D90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1800} normal block at 0x0000029951BC4B60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1789} normal block at 0x0000029951BC4A10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1758} normal block at 0x0000029951BB0780, 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) : {1745} normal block at 0x0000029951BC5650, 8 bytes long.
 Data: <   R    > 00 00 1E 52 99 02 00 00 
{305} normal block at 0x0000029951BC5F60, 8 bytes long.
 Data: <`g Q    > 60 67 BC 51 99 02 00 00 
{296} normal block at 0x0000029951BB1AC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000029951BC5FB0, 16 bytes long.
 Data: <hf Q            > 68 66 BC 51 99 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000029951BC5BA0, 16 bytes long.
 Data: <@f Q            > 40 66 BC 51 99 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000029951BC16F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000029951BC5740, 16 bytes long.
 Data: < f Q            > 18 66 BC 51 99 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000029951BC5600, 16 bytes long.
 Data: < e Q            > F0 65 BC 51 99 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000029951BC5B50, 16 bytes long.
 Data: < e Q            > C8 65 BC 51 99 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000029951BC6000, 16 bytes long.
 Data: < e Q            > A0 65 BC 51 99 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000029951BC4CB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000029951BC6230, 16 bytes long.
 Data: <X) Q            > 58 29 BB 51 99 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000029951BC0C70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000029951BC5560, 16 bytes long.
 Data: <0) Q            > 30 29 BB 51 99 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029951BC5AB0, 16 bytes long.
 Data: < ) Q            > 08 29 BB 51 99 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000029951BC5970, 16 bytes long.
 Data: < ( Q            > E0 28 BB 51 99 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029951BC5E20, 16 bytes long.
 Data: < ( Q            > B8 28 BB 51 99 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029951BC5EC0, 16 bytes long.
 Data: < ( Q            > 90 28 BB 51 99 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000029951BC60F0, 16 bytes long.
 Data: <h( Q            > 68 28 BB 51 99 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029951BC1270, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000029951BC53D0, 16 bytes long.
 Data: <@( Q            > 40 28 BB 51 99 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000029951BB2840, 320 bytes long.
 Data: < S Q    p  Q    > D0 53 BC 51 99 02 00 00 70 12 BC 51 99 02 00 00 
{275} normal block at 0x0000029951BC5420, 16 bytes long.
 Data: < e Q            > 80 65 BC 51 99 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000029951BC5A60, 16 bytes long.
 Data: <Xe Q            > 58 65 BC 51 99 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029951BC11B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000029951BC5C40, 16 bytes long.
 Data: <0e Q            > 30 65 BC 51 99 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000029951BC1150, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000029951BC5D80, 16 bytes long.
 Data: <xd Q            > 78 64 BC 51 99 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029951BC5BF0, 16 bytes long.
 Data: <Pd Q            > 50 64 BC 51 99 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000029951BC5F10, 16 bytes long.
 Data: <(d Q            > 28 64 BC 51 99 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029951BC6190, 16 bytes long.
 Data: < d Q            > 00 64 BC 51 99 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000029951BC54C0, 16 bytes long.
 Data: < c Q            > D8 63 BC 51 99 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000029951BC5920, 16 bytes long.
 Data: < c Q            > B0 63 BC 51 99 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000029951BC5A10, 16 bytes long.
 Data: <PH Q            > 50 48 BC 51 99 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000029951BC4850, 40 bytes long.
 Data: < Z Q       Q    > 10 5A BC 51 99 02 00 00 80 07 BB 51 99 02 00 00 
{261} normal block at 0x0000029951BC60A0, 16 bytes long.
 Data: < c Q            > 90 63 BC 51 99 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000029951BC6140, 16 bytes long.
 Data: <hc Q            > 68 63 BC 51 99 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000029951BC0A90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000029951BC5B00, 16 bytes long.
 Data: <@c Q            > 40 63 BC 51 99 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000029951BC6340, 992 bytes long.
 Data: < [ Q       Q    > 00 5B BC 51 99 02 00 00 90 0A BC 51 99 02 00 00 
{93} normal block at 0x0000029951BC0BB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000029951BBD7B0, 16 bytes long.
 Data: < J Q            > F0 4A BC 51 99 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000029951BC4AF0, 40 bytes long.
 Data: <   Q       Q    > B0 D7 BB 51 99 02 00 00 B0 0B BC 51 99 02 00 00 
{70} normal block at 0x0000029951BBD440, 16 bytes long.
 Data: <                > 80 EA A3 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000029951BBDE40, 16 bytes long.
 Data: <@               > 40 E9 A3 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000029951BBD8A0, 16 bytes long.
 Data: < W              > F8 57 A0 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000029951BBDDF0, 16 bytes long.
 Data: < W              > D8 57 A0 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000029951BBD300, 16 bytes long.
 Data: <P               > 50 04 A0 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000029951BBD760, 16 bytes long.
 Data: <0               > 30 04 A0 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000029951BBD670, 16 bytes long.
 Data: <                > E0 02 A0 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000029951BBD350, 16 bytes long.
 Data: <                > 10 04 A0 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000029951BBDC10, 16 bytes long.
 Data: <p               > 70 04 A0 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000029951BBD580, 16 bytes long.
 Data: <                > 18 C0 9E 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>