Task 38625898

Name PTP1B_A09_A07_r0_5-QUICO_ATM_OpenFF23_NAGL_PTP1B-2-6-RND2119_0
Workunit 31576029
Created 24 Apr 2026, 4:32:55 UTC
Sent 24 Apr 2026, 4:32:59 UTC
Report deadline 29 Apr 2026, 4:32:59 UTC
Received 24 Apr 2026, 14:54:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648619
Run time 2 hours 50 min 50 sec
CPU time 2 hours 50 min 50 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 500.89 MB
Peak swap size 9.75 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
13:28:43 (12940): wrapper (7.9.26016): starting
13:28:43 (12940): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A07_0.pdb
QB_A09_A07_0.xml
QB_A09_A07.inpcrd
QB_A09_A07_input.yaml
QB_A09_A07.pdb
QB_A09_A07.prmtop
QB_A09_A07_sys.xml
run.bat
run.sh
13:28:44 (12940): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:28:44 (12940): 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 0x000001D68B28AA40, 8 bytes long.
 Data: <  f     > 00 00 66 8B D6 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001D68B27DC10, 1080 bytes long.
 Data: < G              > E4 47 00 00 CD CD CD CD A0 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001D68B281500, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
14:46:49 (22848): wrapper (7.9.26016): starting
14:46:49 (22848): 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
16:53:53 (22848): C:/Windows/system32/cmd.exe exited; CPU time 7749.328125
16:53:53 (22848): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 137248283 bytes.
Dumping objects ->
{3850333} normal block at 0x00000165A45EE180, 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 0x00000165A45ED9A0, 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 0x00000165A2955170, 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 0x00000165A2955100, 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 0x00000165A2955640, 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 0x00000165A4635A30, 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 0x00000165A45E5070, 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 0x00000165A294B350, 8 bytes long.
 Data: <  &#215;&#162;e   > 00 00 D7 A2 65 01 00 00 
{3849418} normal block at 0x00000165A45E4B70, 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 0x00000165A294ABD0, 8 bytes long.
 Data: < &#220;&#147;&#162;e   > 10 DC 93 A2 65 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000165A2941140, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000165A2942330, 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 0x00000165A2956260, 16 bytes long.
 Data: <&#248;o&#149;&#162;e           > F8 6F 95 A2 65 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000165A2956990, 16 bytes long.
 Data: <&#208;o&#149;&#162;e           > D0 6F 95 A2 65 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000165A29504C0, 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 0x00000165A2956C10, 16 bytes long.
 Data: <&#168;o&#149;&#162;e           > A8 6F 95 A2 65 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000165A2956210, 16 bytes long.
 Data: < o&#149;&#162;e           > 80 6F 95 A2 65 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000165A29561C0, 16 bytes long.
 Data: <Xo&#149;&#162;e           > 58 6F 95 A2 65 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000165A2955E50, 16 bytes long.
 Data: <0o&#149;&#162;e           > 30 6F 95 A2 65 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000165A29551E0, 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 0x00000165A2956530, 16 bytes long.
 Data: <( &#148;&#162;e           > 28 03 94 A2 65 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000165A2950340, 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 0x00000165A2956030, 16 bytes long.
 Data: <  &#148;&#162;e           > 00 03 94 A2 65 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000165A2955D60, 16 bytes long.
 Data: <&#216; &#148;&#162;e           > D8 02 94 A2 65 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000165A29566C0, 16 bytes long.
 Data: <&#176; &#148;&#162;e           > B0 02 94 A2 65 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000165A2956C60, 16 bytes long.
 Data: <  &#148;&#162;e           > 88 02 94 A2 65 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000165A29564E0, 16 bytes long.
 Data: <` &#148;&#162;e           > 60 02 94 A2 65 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000165A2956120, 16 bytes long.
 Data: <8 &#148;&#162;e           > 38 02 94 A2 65 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000165A294FFE0, 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 0x00000165A2955FE0, 16 bytes long.
 Data: <  &#148;&#162;e           > 10 02 94 A2 65 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000165A2940210, 320 bytes long.
 Data: <&#224;_&#149;&#162;e   &#224;&#255;&#148;&#162;e   > E0 5F 95 A2 65 01 00 00 E0 FF 94 A2 65 01 00 00 
{274} normal block at 0x00000165A2956440, 16 bytes long.
 Data: < o&#149;&#162;e           > 10 6F 95 A2 65 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000165A2955DB0, 16 bytes long.
 Data: <&#232;n&#149;&#162;e           > E8 6E 95 A2 65 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000165A294FEC0, 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 0x00000165A2956B70, 16 bytes long.
 Data: <&#192;n&#149;&#162;e           > C0 6E 95 A2 65 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000165A294FDA0, 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 0x00000165A29560D0, 16 bytes long.
 Data: < n&#149;&#162;e           > 08 6E 95 A2 65 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000165A2956B20, 16 bytes long.
 Data: <&#224;m&#149;&#162;e           > E0 6D 95 A2 65 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000165A29567B0, 16 bytes long.
 Data: <&#184;m&#149;&#162;e           > B8 6D 95 A2 65 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000165A2955D10, 16 bytes long.
 Data: < m&#149;&#162;e           > 90 6D 95 A2 65 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000165A2956490, 16 bytes long.
 Data: <hm&#149;&#162;e           > 68 6D 95 A2 65 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000165A2955EA0, 16 bytes long.
 Data: <@m&#149;&#162;e           > 40 6D 95 A2 65 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000165A29569E0, 16 bytes long.
 Data: <&#192;R&#149;&#162;e           > C0 52 95 A2 65 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000165A29552C0, 40 bytes long.
 Data: <&#224;i&#149;&#162;e   0Zc&#164;e   > E0 69 95 A2 65 01 00 00 30 5A 63 A4 65 01 00 00 
{260} normal block at 0x00000165A2955F90, 16 bytes long.
 Data: < m&#149;&#162;e           > 20 6D 95 A2 65 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000165A2956AD0, 16 bytes long.
 Data: <&#248;l&#149;&#162;e           > F8 6C 95 A2 65 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000165A294FBC0, 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 0x00000165A2956080, 16 bytes long.
 Data: <&#208;l&#149;&#162;e           > D0 6C 95 A2 65 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000165A2956CD0, 992 bytes long.
 Data: < `&#149;&#162;e   &#192;&#251;&#148;&#162;e   > 80 60 95 A2 65 01 00 00 C0 FB 94 A2 65 01 00 00 
{92} normal block at 0x00000165A29505E0, 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 0x00000165A294AB80, 16 bytes long.
 Data: <&#224;&#215;&#147;&#162;e           > E0 D7 93 A2 65 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000165A293D7E0, 40 bytes long.
 Data: < &#171;&#148;&#162;e   &#224; &#149;&#162;e   > 80 AB 94 A2 65 01 00 00 E0 05 95 A2 65 01 00 00 
{69} normal block at 0x00000165A294B620, 16 bytes long.
 Data: < &#234;_ &#246;           > 80 EA 5F 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000165A294B300, 16 bytes long.
 Data: <@&#233;_ &#246;           > 40 E9 5F 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000165A294B5D0, 16 bytes long.
 Data: <&#248;W\ &#246;           > F8 57 5C 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000165A294B2B0, 16 bytes long.
 Data: <&#216;W\ &#246;           > D8 57 5C 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000165A294B670, 16 bytes long.
 Data: <P \ &#246;           > 50 04 5C 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000165A294B530, 16 bytes long.
 Data: <0 \ &#246;           > 30 04 5C 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000165A294AAE0, 16 bytes long.
 Data: <&#224; \ &#246;           > E0 02 5C 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000165A294AA40, 16 bytes long.
 Data: <  \ &#246;           > 10 04 5C 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000165A294B990, 16 bytes long.
 Data: <p \ &#246;           > 70 04 5C 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000165A294AD10, 16 bytes long.
 Data: < &#192;Z &#246;           > 18 C0 5A 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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