Task 38634523

Name	cdk8_A14_A17_r0_3-QUICO_ATM_OpenFF23_NAGL_cdk8-5-6-RND7667_0
Workunit	31583072
Created	28 Apr 2026, 4:53:45 UTC
Sent	28 Apr 2026, 4:53:53 UTC
Report deadline	3 May 2026, 4:53:53 UTC
Received	28 Apr 2026, 21:15:51 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	648619
Run time	6 hours 46 min 14 sec
CPU time	6 hours 46 min 14 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	30,555.96 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	846.38 MB
Peak swap size	10.35 GB
Peak disk usage	3.28 GB
Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
14:15:14 (12296): wrapper (7.9.26016): starting
14:15:14 (12296): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A17_0.pdb
QB_A14_A17_0.xml
QB_A14_A17.inpcrd
QB_A14_A17_input.yaml
QB_A14_A17.pdb
QB_A14_A17.prmtop
QB_A14_A17_sys.xml
run.bat
run.sh
14:15:16 (12296): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:15:16 (12296): 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 'X:\BOINC_Data\02_9002\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 'X:\BOINC_Data\02_9002\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) : {3835561} normal block at 0x000001FB981BC110, 8 bytes long.
 Data: <        > 00 00 80 98 FB 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001FB99FD6FF0, 1080 bytes long.
 Data: <|e              > 7C 65 00 00 CD CD CD CD AC 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001FB981C9A30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
17:47:43 (26968): wrapper (7.9.26016): starting
17:47:43 (26968): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "X:\BOINC_Data\02_9002\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850244} normal block at 0x000002368080B7B0, 8 bytes long.
 Data: <    6   > 00 00 CA 80 36 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848639} normal block at 0x00000236824F51E0, 1080 bytes long.
 Data: <                > C4 0C 00 00 CD CD CD CD 90 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000023680801470, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
19:51:01 (21572): wrapper (7.9.26016): starting
19:51:01 (21572): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "X:\BOINC_Data\02_9002\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
23:12:55 (21572): C:/Windows/system32/cmd.exe exited; CPU time 12378.437500
23:12:55 (21572): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 206982917 bytes.
Dumping objects ->
{3850333} normal block at 0x0000015B7938E420, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3850322} normal block at 0x0000015B7938DE00, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3850311} normal block at 0x0000015B77595800, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3850300} normal block at 0x0000015B775956B0, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3850289} normal block at 0x0000015B77595560, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3850258} normal block at 0x0000015B793D5DB0, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3850247} normal block at 0x0000015B79384A70, 195 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) : {3850244} normal block at 0x0000015B7758B0D0, 8 bytes long.
 Data: <  &#172;w[   > 00 00 AC 77 5B 01 00 00 
{3849418} normal block at 0x0000015B79385270, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848640} normal block at 0x0000015B7758B670, 8 bytes long.
 Data: < &#220;Ww[   > 10 DC 57 77 5B 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000015B77581640, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000015B77582600, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000015B77595D60, 16 bytes long.
 Data: <&#248;oYw[           > F8 6F 59 77 5B 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000015B77596440, 16 bytes long.
 Data: <&#208;oYw[           > D0 6F 59 77 5B 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000015B775906A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000015B77596B70, 16 bytes long.
 Data: <&#168;oYw[           > A8 6F 59 77 5B 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000015B77596AD0, 16 bytes long.
 Data: < oYw[           > 80 6F 59 77 5B 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000015B77595E00, 16 bytes long.
 Data: <XoYw[           > 58 6F 59 77 5B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000015B77596BC0, 16 bytes long.
 Data: <0oYw[           > 30 6F 59 77 5B 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000015B77595100, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000015B77596260, 16 bytes long.
 Data: <( Xw[           > 28 03 58 77 5B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000015B77590640, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000015B77596990, 16 bytes long.
 Data: <  Xw[           > 00 03 58 77 5B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000015B77596620, 16 bytes long.
 Data: <&#216; Xw[           > D8 02 58 77 5B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000015B775965D0, 16 bytes long.
 Data: <&#176; Xw[           > B0 02 58 77 5B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000015B775960D0, 16 bytes long.
 Data: <  Xw[           > 88 02 58 77 5B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000015B77596080, 16 bytes long.
 Data: <` Xw[           > 60 02 58 77 5B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000015B775964E0, 16 bytes long.
 Data: <8 Xw[           > 38 02 58 77 5B 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000015B7758FDA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000015B77595DB0, 16 bytes long.
 Data: <  Xw[           > 10 02 58 77 5B 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000015B77580210, 320 bytes long.
 Data: <&#176;]Yw[   &#160;&#253;Xw[   > B0 5D 59 77 5B 01 00 00 A0 FD 58 77 5B 01 00 00 
{274} normal block at 0x0000015B775968F0, 16 bytes long.
 Data: < oYw[           > 10 6F 59 77 5B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000015B77596210, 16 bytes long.
 Data: <&#232;nYw[           > E8 6E 59 77 5B 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000015B7758FD40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000015B77596760, 16 bytes long.
 Data: <&#192;nYw[           > C0 6E 59 77 5B 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000015B775903A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000015B77596C10, 16 bytes long.
 Data: < nYw[           > 08 6E 59 77 5B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000015B77596030, 16 bytes long.
 Data: <&#224;mYw[           > E0 6D 59 77 5B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000015B775961C0, 16 bytes long.
 Data: <&#184;mYw[           > B8 6D 59 77 5B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000015B775968A0, 16 bytes long.
 Data: < mYw[           > 90 6D 59 77 5B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000015B77596580, 16 bytes long.
 Data: <hmYw[           > 68 6D 59 77 5B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000015B77595FE0, 16 bytes long.
 Data: <@mYw[           > 40 6D 59 77 5B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000015B77596710, 16 bytes long.
 Data: <PRYw[           > 50 52 59 77 5B 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000015B77595250, 40 bytes long.
 Data: < gYw[   &#176;]=y[   > 10 67 59 77 5B 01 00 00 B0 5D 3D 79 5B 01 00 00 
{260} normal block at 0x0000015B77596170, 16 bytes long.
 Data: < mYw[           > 20 6D 59 77 5B 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000015B77596530, 16 bytes long.
 Data: <&#248;lYw[           > F8 6C 59 77 5B 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000015B7758FB00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000015B775963A0, 16 bytes long.
 Data: <&#208;lYw[           > D0 6C 59 77 5B 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000015B77596CD0, 992 bytes long.
 Data: <&#160;cYw[    &#251;Xw[   > A0 63 59 77 5B 01 00 00 00 FB 58 77 5B 01 00 00 
{92} normal block at 0x0000015B7758FE00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000015B7758B580, 16 bytes long.
 Data: <&#224;&#215;Ww[           > E0 D7 57 77 5B 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000015B7757D7E0, 40 bytes long.
 Data: < &#181;Xw[    &#254;Xw[   > 80 B5 58 77 5B 01 00 00 00 FE 58 77 5B 01 00 00 
{69} normal block at 0x0000015B7758AEA0, 16 bytes long.
 Data: < &#234;&#214;v&#246;           > 80 EA D6 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000015B7758B440, 16 bytes long.
 Data: <@&#233;&#214;v&#246;           > 40 E9 D6 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000015B7758AFE0, 16 bytes long.
 Data: <&#248;W&#211;v&#246;           > F8 57 D3 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000015B7758AE50, 16 bytes long.
 Data: <&#216;W&#211;v&#246;           > D8 57 D3 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000015B7758AF90, 16 bytes long.
 Data: <P &#211;v&#246;           > 50 04 D3 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000015B7758B120, 16 bytes long.
 Data: <0 &#211;v&#246;           > 30 04 D3 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000015B7758AB80, 16 bytes long.
 Data: <&#224; &#211;v&#246;           > E0 02 D3 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000015B7758B6C0, 16 bytes long.
 Data: <  &#211;v&#246;           > 10 04 D3 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000015B7758AF40, 16 bytes long.
 Data: <p &#211;v&#246;           > 70 04 D3 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000015B7758B530, 16 bytes long.
 Data: < &#192;&#209;v&#246;           > 18 C0 D1 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>