Task 38636007

Name shp2_A21_A07_r0_4-QUICO_ATM_GAFF2_NAGL_shp2-1-6-RND3781_0
Workunit 31584334
Created 28 Apr 2026, 21:48:35 UTC
Sent 28 Apr 2026, 21:48:37 UTC
Report deadline 3 May 2026, 21:48:37 UTC
Received 29 Apr 2026, 22:03:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648619
Run time 6 hours 22 min 19 sec
CPU time 6 hours 22 min 19 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 706.06 MB
Peak swap size 10.30 GB
Peak disk usage 3.24 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
15:20:07 (21368): wrapper (7.9.26016): starting
15:20:07 (21368): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A07_0.pdb
QB_A21_A07_0.xml
QB_A21_A07.inpcrd
QB_A21_A07_input.yaml
QB_A21_A07.pdb
QB_A21_A07.prmtop
QB_A21_A07_sys.xml
run.bat
run.sh
15:20:09 (21368): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:20:09 (21368): 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 0x000002CE8827B1C0, 8 bytes long.
 Data: <  r     > 00 00 72 88 CE 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000002CE8826DC10, 1080 bytes long.
 Data: < i              > CC 69 00 00 CD CD CD CD DC 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002CE88270EC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
18:02:37 (13496): wrapper (7.9.26016): starting
18:02:37 (13496): 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 0x000002466CCEB210, 8 bytes long.
 Data: <   lF   > 00 00 C8 6C 46 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848639} normal block at 0x000002466EAD51E0, 1080 bytes long.
 Data: <`G              > 60 47 00 00 CD CD CD CD 94 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002466CCE15B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
19:17:20 (10668): wrapper (7.9.26016): starting
19:17:20 (10668): 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
00:01:11 (10668): C:/Windows/system32/cmd.exe exited; CPU time 17376.515625
00:01:11 (10668): 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: 288448407 bytes.
Dumping objects ->
{3850333} normal block at 0x000002756FE0DD20, 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 0x000002756FE0E260, 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 0x000002756E165800, 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 0x000002756E165720, 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 0x000002756E165640, 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 0x000002756FE550B0, 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 0x000002756FE04870, 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 0x000002756E15AC70, 8 bytes long.
 Data: <  Snu   > 00 00 53 6E 75 02 00 00 
{3849418} normal block at 0x000002756FE04C70, 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 0x000002756E15B7B0, 8 bytes long.
 Data: < &#220; nu   > 10 DC 14 6E 75 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002756E151B40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002756E152690, 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 0x000002756E1667B0, 16 bytes long.
 Data: <&#248;o nu           > F8 6F 16 6E 75 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002756E166120, 16 bytes long.
 Data: <&#208;o nu           > D0 6F 16 6E 75 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002756E15FBC0, 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 0x000002756E165FE0, 16 bytes long.
 Data: <&#168;o nu           > A8 6F 16 6E 75 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002756E165F40, 16 bytes long.
 Data: < o nu           > 80 6F 16 6E 75 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002756E1666C0, 16 bytes long.
 Data: <Xo nu           > 58 6F 16 6E 75 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002756E166490, 16 bytes long.
 Data: <0o nu           > 30 6F 16 6E 75 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002756E1651E0, 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 0x000002756E1663F0, 16 bytes long.
 Data: <h&#247; nu           > 68 F7 14 6E 75 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002756E15FB60, 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 0x000002756E1662B0, 16 bytes long.
 Data: <@&#247; nu           > 40 F7 14 6E 75 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002756E166620, 16 bytes long.
 Data: < &#247; nu           > 18 F7 14 6E 75 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002756E166C10, 16 bytes long.
 Data: <&#240;&#246; nu           > F0 F6 14 6E 75 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002756E166030, 16 bytes long.
 Data: <&#200;&#246; nu           > C8 F6 14 6E 75 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002756E166940, 16 bytes long.
 Data: <&#160;&#246; nu           > A0 F6 14 6E 75 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002756E165E50, 16 bytes long.
 Data: <x&#246; nu           > 78 F6 14 6E 75 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002756E160400, 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 0x000002756E166B70, 16 bytes long.
 Data: <P&#246; nu           > 50 F6 14 6E 75 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002756E14F650, 320 bytes long.
 Data: <pk nu      nu   > 70 6B 16 6E 75 02 00 00 00 04 16 6E 75 02 00 00 
{274} normal block at 0x000002756E166800, 16 bytes long.
 Data: < o nu           > 10 6F 16 6E 75 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002756E166210, 16 bytes long.
 Data: <&#232;n nu           > E8 6E 16 6E 75 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002756E160040, 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 0x000002756E166C60, 16 bytes long.
 Data: <&#192;n nu           > C0 6E 16 6E 75 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002756E160820, 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 0x000002756E166300, 16 bytes long.
 Data: < n nu           > 08 6E 16 6E 75 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002756E1668F0, 16 bytes long.
 Data: <&#224;m nu           > E0 6D 16 6E 75 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002756E166710, 16 bytes long.
 Data: <&#184;m nu           > B8 6D 16 6E 75 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002756E166760, 16 bytes long.
 Data: < m nu           > 90 6D 16 6E 75 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002756E1664E0, 16 bytes long.
 Data: <hm nu           > 68 6D 16 6E 75 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002756E165EF0, 16 bytes long.
 Data: <@m nu           > 40 6D 16 6E 75 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002756E1663A0, 16 bytes long.
 Data: < Q nu           > 00 51 16 6E 75 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002756E165100, 40 bytes long.
 Data: <&#160;c nu   &#176;P&#229;ou   > A0 63 16 6E 75 02 00 00 B0 50 E5 6F 75 02 00 00 
{260} normal block at 0x000002756E166350, 16 bytes long.
 Data: < m nu           > 20 6D 16 6E 75 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002756E165F90, 16 bytes long.
 Data: <&#248;l nu           > F8 6C 16 6E 75 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002756E160880, 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 0x000002756E166AD0, 16 bytes long.
 Data: <&#208;l nu           > D0 6C 16 6E 75 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002756E166CD0, 992 bytes long.
 Data: <&#208;j nu      nu   > D0 6A 16 6E 75 02 00 00 80 08 16 6E 75 02 00 00 
{92} normal block at 0x000002756E160760, 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 0x000002756E15AEA0, 16 bytes long.
 Data: <0  nu           > 30 08 15 6E 75 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002756E150830, 40 bytes long.
 Data: <&#160;&#174; nu   `  nu   > A0 AE 15 6E 75 02 00 00 60 07 16 6E 75 02 00 00 
{69} normal block at 0x000002756E15B030, 16 bytes long.
 Data: < &#234;q&#222;&#246;           > 80 EA 71 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002756E15B6C0, 16 bytes long.
 Data: <@&#233;q&#222;&#246;           > 40 E9 71 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002756E15B760, 16 bytes long.
 Data: <&#248;Wn&#222;&#246;           > F8 57 6E DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002756E15AAE0, 16 bytes long.
 Data: <&#216;Wn&#222;&#246;           > D8 57 6E DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002756E15B670, 16 bytes long.
 Data: <P n&#222;&#246;           > 50 04 6E DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002756E15B8F0, 16 bytes long.
 Data: <0 n&#222;&#246;           > 30 04 6E DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002756E15ACC0, 16 bytes long.
 Data: <&#224; n&#222;&#246;           > E0 02 6E DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002756E15AC20, 16 bytes long.
 Data: <  n&#222;&#246;           > 10 04 6E DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002756E15B120, 16 bytes long.
 Data: <p n&#222;&#246;           > 70 04 6E DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002756E15B620, 16 bytes long.
 Data: < &#192;l&#222;&#246;           > 18 C0 6C DE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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