Task 38626020

Name PTP1B_A20_A04_r0_4-QUICO_ATM_OpenFF23_NAGL_PTP1B-2-6-RND9955_0
Workunit 31576138
Created 24 Apr 2026, 7:23:08 UTC
Sent 24 Apr 2026, 7:23:16 UTC
Report deadline 29 Apr 2026, 7:23:16 UTC
Received 24 Apr 2026, 18:51:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648619
Run time 3 hours 17 min 32 sec
CPU time 3 hours 17 min 32 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 518.95 MB
Peak swap size 9.81 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
16:55:09 (5036): wrapper (7.9.26016): starting
16:55:09 (5036): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A04_0.pdb
QB_A20_A04_0.xml
QB_A20_A04.inpcrd
QB_A20_A04_input.yaml
QB_A20_A04.pdb
QB_A20_A04.prmtop
QB_A20_A04_sys.xml
run.bat
run.sh
16:55:10 (5036): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:55:10 (5036): 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 0x0000022B2286B8E0, 8 bytes long.
 Data: <   $+   > 00 00 20 24 2B 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x0000022B2285EA40, 1080 bytes long.
 Data: <        4       > 04 0D 00 00 CD CD CD CD 34 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000022B228615B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
19:13:24 (20128): wrapper (7.9.26016): starting
19:13:24 (20128): 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
20:51:02 (20128): C:/Windows/system32/cmd.exe exited; CPU time 5951.968750
20:51:02 (20128): 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: 99236723 bytes.
Dumping objects ->
{3850333} normal block at 0x00000245A940D500, 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 0x00000245A940CD20, 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 0x00000245A7705110, 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 0x00000245A7705030, 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 0x00000245A7704FC0, 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 0x00000245A945A820, 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 0x00000245A9403F60, 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 0x00000245A76FB180, 8 bytes long.
 Data: <  &#175;&#167;E   > 00 00 AF A7 45 02 00 00 
{3849418} normal block at 0x00000245A9404860, 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 0x00000245A76FA780, 8 bytes long.
 Data: <&#224;EK&#169;E   > E0 45 4B A9 45 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000245A76F0E30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000245A76F29F0, 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 0x00000245A7706220, 16 bytes long.
 Data: <&#168;kp&#167;E           > A8 6B 70 A7 45 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000245A7706040, 16 bytes long.
 Data: < kp&#167;E           > 80 6B 70 A7 45 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000245A77002B0, 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 0x00000245A77062C0, 16 bytes long.
 Data: <Xkp&#167;E           > 58 6B 70 A7 45 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000245A7705EB0, 16 bytes long.
 Data: <0kp&#167;E           > 30 6B 70 A7 45 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000245A77061D0, 16 bytes long.
 Data: < kp&#167;E           > 08 6B 70 A7 45 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000245A7706630, 16 bytes long.
 Data: <&#224;jp&#167;E           > E0 6A 70 A7 45 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000245A7704E70, 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 0x00000245A7705E60, 16 bytes long.
 Data: < &#242;n&#167;E           > 98 F2 6E A7 45 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000245A76FFD70, 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 0x00000245A7705C80, 16 bytes long.
 Data: <p&#242;n&#167;E           > 70 F2 6E A7 45 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000245A77065E0, 16 bytes long.
 Data: <H&#242;n&#167;E           > 48 F2 6E A7 45 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000245A77058C0, 16 bytes long.
 Data: < &#242;n&#167;E           > 20 F2 6E A7 45 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000245A7705E10, 16 bytes long.
 Data: <&#248;&#241;n&#167;E           > F8 F1 6E A7 45 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000245A7706180, 16 bytes long.
 Data: <&#208;&#241;n&#167;E           > D0 F1 6E A7 45 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000245A7706130, 16 bytes long.
 Data: <&#168;&#241;n&#167;E           > A8 F1 6E A7 45 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000245A77001F0, 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 0x00000245A7705F00, 16 bytes long.
 Data: < &#241;n&#167;E           > 80 F1 6E A7 45 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000245A76EF180, 320 bytes long.
 Data: < _p&#167;E   &#240; p&#167;E   > 00 5F 70 A7 45 02 00 00 F0 01 70 A7 45 02 00 00 
{274} normal block at 0x00000245A7706540, 16 bytes long.
 Data: <&#192;jp&#167;E           > C0 6A 70 A7 45 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000245A7705FF0, 16 bytes long.
 Data: < jp&#167;E           > 98 6A 70 A7 45 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000245A7700010, 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 0x00000245A7706590, 16 bytes long.
 Data: <pjp&#167;E           > 70 6A 70 A7 45 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000245A7700190, 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 0x00000245A7705F50, 16 bytes long.
 Data: <&#184;ip&#167;E           > B8 69 70 A7 45 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000245A7705AA0, 16 bytes long.
 Data: < ip&#167;E           > 90 69 70 A7 45 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000245A7705FA0, 16 bytes long.
 Data: <hip&#167;E           > 68 69 70 A7 45 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000245A7705A50, 16 bytes long.
 Data: <@ip&#167;E           > 40 69 70 A7 45 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000245A7706090, 16 bytes long.
 Data: < ip&#167;E           > 18 69 70 A7 45 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000245A7705DC0, 16 bytes long.
 Data: <&#240;hp&#167;E           > F0 68 70 A7 45 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000245A7705D70, 16 bytes long.
 Data: <&#240;Qp&#167;E           > F0 51 70 A7 45 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000245A77051F0, 40 bytes long.
 Data: <p]p&#167;E    &#168;E&#169;E   > 70 5D 70 A7 45 02 00 00 20 A8 45 A9 45 02 00 00 
{260} normal block at 0x00000245A7705C30, 16 bytes long.
 Data: <&#208;hp&#167;E           > D0 68 70 A7 45 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000245A77064F0, 16 bytes long.
 Data: <&#168;hp&#167;E           > A8 68 70 A7 45 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000245A76FFF50, 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 0x00000245A77060E0, 16 bytes long.
 Data: < hp&#167;E           > 80 68 70 A7 45 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000245A7706880, 992 bytes long.
 Data: <&#224;`p&#167;E   P&#255;o&#167;E   > E0 60 70 A7 45 02 00 00 50 FF 6F A7 45 02 00 00 
{92} normal block at 0x00000245A7700130, 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 0x00000245A76FB2C0, 16 bytes long.
 Data: <&#240; o&#167;E           > F0 01 6F A7 45 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000245A76F01F0, 40 bytes long.
 Data: <&#192;&#178;o&#167;E   0 p&#167;E   > C0 B2 6F A7 45 02 00 00 30 01 70 A7 45 02 00 00 
{69} normal block at 0x00000245A76FA640, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 14 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000245A76FABE0, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 14 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000245A76FA5F0, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 11 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000245A76FAEB0, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 11 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000245A76FA8C0, 16 bytes long.
 Data: <P   &#246;           > 50 04 11 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000245A76FB450, 16 bytes long.
 Data: <0   &#246;           > 30 04 11 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000245A76FAAA0, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 11 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000245A76FAC80, 16 bytes long.
 Data: <    &#246;           > 10 04 11 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000245A76FAB90, 16 bytes long.
 Data: <p   &#246;           > 70 04 11 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000245A76FAD70, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 0F 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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