Task 38639034

Name p38_3_A27_A23_r0_2-QUICO_ATM_OpenFF_NAGL_p38_3-2-6-RND5038_0
Workunit 31586686
Created 30 Apr 2026, 13:46:28 UTC
Sent 30 Apr 2026, 13:46:28 UTC
Report deadline 5 May 2026, 13:46:28 UTC
Received 2 May 2026, 1:26:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651551
Run time 12 hours 27 min 8 sec
CPU time 12 hours 7 min 5 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,126.32 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 637.11 MB
Peak swap size 3.68 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:10:15 (5364): wrapper (7.9.26016): starting
16:10:15 (5364): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A23_0.pdb
QB_A27_A23_0.xml
QB_A27_A23.inpcrd
QB_A27_A23_input.yaml
QB_A27_A23.pdb
QB_A27_A23.prmtop
QB_A27_A23_sys.xml
run.bat
run.sh
16:10:26 (5364): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:10:26 (5364): 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\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 'C:\ProgramData\BOINC\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) : {3835130} normal block at 0x0000029A0DD8D600, 8 bytes long.
 Data: <        > 00 00 7F 0F 9A 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833950} normal block at 0x0000029A0DD7D7B0, 1080 bytes long.
 Data: <        ,       > 88 0D 00 00 CD CD CD CD 2C 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000029A0DD80E20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
21:42:41 (11476): wrapper (7.9.26016): starting
21:42:41 (11476): 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 "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1480} normal block at 0x000001ECBD627B80, 8 bytes long.
 Data: <        > 00 00 97 BD EC 01 00 00 
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x000001ECBD628820, 1080 bytes long.
 Data: <(               > 28 13 00 00 CD CD CD CD AC 01 00 00 00 00 00 00 
Object dump complete.
02:24:17 (708): wrapper (7.9.26016): starting
02:24:17 (708): 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 "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1480} normal block at 0x000002BED22B5D20, 8 bytes long.
 Data: <  &     > 00 00 26 D2 BE 02 00 00 
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x000002BED22B6CA0, 1080 bytes long.
 Data: <@       \       > 40 12 00 00 CD CD CD CD 5C 00 00 00 00 00 00 00 
Object dump complete.
11:55:43 (8968): wrapper (7.9.26016): starting
11:55:43 (8968): 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 "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1480} normal block at 0x0000023586ED6470, 8 bytes long.
 Data: <    5   > 00 00 1E 87 35 02 00 00 
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x0000023586ED6C20, 1080 bytes long.
 Data: <<<              > 3C 3C 00 00 CD CD CD CD B0 00 00 00 00 00 00 00 
Object dump complete.
17:54:24 (8176): wrapper (7.9.26016): starting
17:54:24 (8176): 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 "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1480} normal block at 0x000001E88BBD58D0, 8 bytes long.
 Data: <        > 00 00 F0 8B E8 01 00 00 
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x000001E88BBD6C10, 1080 bytes long.
 Data: <                > E4 07 00 00 CD CD CD CD B8 01 00 00 00 00 00 00 
Object dump complete.
03:23:10 (9872): wrapper (7.9.26016): starting
03:23:10 (9872): 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 "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
03:25:45 (9872): C:/Windows/system32/cmd.exe exited; CPU time 91.421875
03:25:45 (9872): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 1771932 bytes.
Dumping objects ->
{1569} normal block at 0x00000228872653A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1558} normal block at 0x0000022887265330, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1547} normal block at 0x0000022887265480, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1536} normal block at 0x00000228872654F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1525} normal block at 0x0000022887265720, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1494} normal block at 0x000002288724FF10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1483} normal block at 0x000002288724EE80, 140 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) : {1480} normal block at 0x0000022887265BA0, 8 bytes long.
 Data: <  | (   > 00 00 7C 87 28 02 00 00 
{883} normal block at 0x0000022887260A50, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{301} normal block at 0x0000022887266000, 8 bytes long.
 Data: < l& (   > 10 6C 26 87 28 02 00 00 
{292} normal block at 0x0000022887252620, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000022887265FB0, 16 bytes long.
 Data: < k& (           > 18 6B 26 87 28 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022887265B50, 16 bytes long.
 Data: < j& (           > F0 6A 26 87 28 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022887260CD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x0000022887265880, 16 bytes long.
 Data: < j& (           > C8 6A 26 87 28 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022887266320, 16 bytes long.
 Data: < j& (           > A0 6A 26 87 28 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022887266640, 16 bytes long.
 Data: <xj& (           > 78 6A 26 87 28 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022887265F10, 16 bytes long.
 Data: <Pj& (           > 50 6A 26 87 28 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022887265090, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000022887265B00, 16 bytes long.
 Data: <  $ (           > 08 F3 24 87 28 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022887260C70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000022887266410, 16 bytes long.
 Data: <  $ (           > E0 F2 24 87 28 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000228872662D0, 16 bytes long.
 Data: <  $ (           > B8 F2 24 87 28 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022887265A10, 16 bytes long.
 Data: <  $ (           > 90 F2 24 87 28 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000228872660F0, 16 bytes long.
 Data: <h $ (           > 68 F2 24 87 28 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022887266050, 16 bytes long.
 Data: <@ $ (           > 40 F2 24 87 28 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000228872665F0, 16 bytes long.
 Data: <  $ (           > 18 F2 24 87 28 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000228872617B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x0000022887265F60, 16 bytes long.
 Data: <  $ (           > F0 F1 24 87 28 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002288724F1F0, 320 bytes long.
 Data: <`_& (     & (   > 60 5F 26 87 28 02 00 00 B0 17 26 87 28 02 00 00 
{271} normal block at 0x0000022887265DD0, 16 bytes long.
 Data: <0j& (           > 30 6A 26 87 28 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022887266190, 16 bytes long.
 Data: < j& (           > 08 6A 26 87 28 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022887261A50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x00000228872665A0, 16 bytes long.
 Data: < i& (           > E0 69 26 87 28 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000228872610F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000022887266550, 16 bytes long.
 Data: <(i& (           > 28 69 26 87 28 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022887266500, 16 bytes long.
 Data: < i& (           > 00 69 26 87 28 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022887265CE0, 16 bytes long.
 Data: < h& (           > D8 68 26 87 28 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022887265830, 16 bytes long.
 Data: < h& (           > B0 68 26 87 28 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022887265A60, 16 bytes long.
 Data: < h& (           > 88 68 26 87 28 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022887265AB0, 16 bytes long.
 Data: <`h& (           > 60 68 26 87 28 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000228872660A0, 16 bytes long.
 Data: < V& (           > B0 56 26 87 28 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000228872656B0, 40 bytes long.
 Data: < `& (     $ (   > A0 60 26 87 28 02 00 00 10 FF 24 87 28 02 00 00 
{257} normal block at 0x00000228872663C0, 16 bytes long.
 Data: <@h& (           > 40 68 26 87 28 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000228872658D0, 16 bytes long.
 Data: < h& (           > 18 68 26 87 28 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000228872619F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000022887265EC0, 16 bytes long.
 Data: < g& (           > F0 67 26 87 28 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000228872667F0, 992 bytes long.
 Data: < ^& (     & (   > C0 5E 26 87 28 02 00 00 F0 19 26 87 28 02 00 00 
{89} normal block at 0x0000022887261930, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000002288725D4C0, 16 bytes long.
 Data: <  $ (           > 20 C7 24 87 28 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000002288724C720, 40 bytes long.
 Data: <  % (   0 & (   > C0 D4 25 87 28 02 00 00 30 19 26 87 28 02 00 00 
{66} normal block at 0x000002288725DB50, 16 bytes long.
 Data: <  (             > 80 EA 28 B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002288725DB00, 16 bytes long.
 Data: <@ (             > 40 E9 28 B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002288725D380, 16 bytes long.
 Data: < W%             > F8 57 25 B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002288725D6F0, 16 bytes long.
 Data: < W%             > D8 57 25 B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002288725D560, 16 bytes long.
 Data: <P %             > 50 04 25 B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002288725DF10, 16 bytes long.
 Data: <0 %             > 30 04 25 B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002288725D920, 16 bytes long.
 Data: <  %             > E0 02 25 B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002288725D240, 16 bytes long.
 Data: <  %             > 10 04 25 B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002288725DA10, 16 bytes long.
 Data: <p %             > 70 04 25 B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002288725D2E0, 16 bytes long.
 Data: <  #             > 18 C0 23 B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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