Task 38644499

Name shp2_A21_A06_r0_5-QUICO_ATM_GAFF2_NAGL_shp2-3-6-RND8486_1
Workunit 31589994
Created 8 May 2026, 19:19:56 UTC
Sent 8 May 2026, 19:19:58 UTC
Report deadline 13 May 2026, 19:19:58 UTC
Received 12 May 2026, 6:15:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 607849
Run time 6 hours 12 min 21 sec
CPU time 5 hours 50 min 54 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,489.50 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 865.02 MB
Peak swap size 7.22 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
21:22:35 (5060): wrapper (7.9.26016): starting
21:22:35 (5060): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A06_0.pdb
QB_A21_A06_0.xml
QB_A21_A06.inpcrd
QB_A21_A06_input.yaml
QB_A21_A06.pdb
QB_A21_A06.prmtop
QB_A21_A06_sys.xml
run.bat
run.sh
21:22:37 (5060): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:22:37 (5060): 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) : {3835182} normal block at 0x0000018B832EBDC0, 8 bytes long.
 Data: <  }     > 00 00 7D 83 8B 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833968} normal block at 0x0000018B85166AC0, 1080 bytes long.
 Data: < T              > 84 54 00 00 CD CD CD CD F8 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000018B832F2770, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
13:09:58 (22892): wrapper (7.9.26016): starting
13:09:58 (22892): 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) : {1523} normal block at 0x0000021015DE76B0, 8 bytes long.
 Data: <  >     > 00 00 3E 16 10 02 00 00 
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x0000021015DE7CF0, 1080 bytes long.
 Data: <`I      ,       > 60 49 00 00 CD CD CD CD 2C 01 00 00 00 00 00 00 
Object dump complete.
13:25:23 (22672): wrapper (7.9.26016): starting
13:25:23 (22672): 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) : {1523} normal block at 0x000001A4598E7DF0, 8 bytes long.
 Data: <   Y    > 00 00 DA 59 A4 01 00 00 
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x000001A4598E84B0, 1080 bytes long.
 Data: <,X      ,       > 2C 58 00 00 CD CD CD CD 2C 01 00 00 00 00 00 00 
Object dump complete.
12:33:22 (16972): wrapper (7.9.26016): starting
12:33:22 (16972): 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) : {1523} normal block at 0x000001E55FEE6EE0, 8 bytes long.
 Data: <  +`    > 00 00 2B 60 E5 01 00 00 
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x000001E55FEE7CF0, 1080 bytes long.
 Data: < G      @       > 20 47 00 00 CD CD CD CD 40 01 00 00 00 00 00 00 
Object dump complete.
06:35:54 (11756): wrapper (7.9.26016): starting
06:35:54 (11756): 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
08:14:27 (11756): C:/Windows/system32/cmd.exe exited; CPU time 5554.531250
08:14:27 (11756): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 90626552 bytes.
Dumping objects ->
{1611} normal block at 0x000001F7853C4BF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1600} normal block at 0x000001F7853C4E90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1589} normal block at 0x000001F7853C4E20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1578} normal block at 0x000001F7853C4CD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1567} normal block at 0x000001F7853C4DB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1536} normal block at 0x000001F7853AEE70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {1523} normal block at 0x000001F7853C68A0, 8 bytes long.
 Data: <        > 00 00 E3 86 F7 01 00 00 
{310} normal block at 0x000001F7853C7250, 8 bytes long.
 Data: < |<     > F0 7C 3C 85 F7 01 00 00 
{301} normal block at 0x000001F7853B7370, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000001F7853C7660, 16 bytes long.
 Data: < {<             > F8 7B 3C 85 F7 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001F7853C7070, 16 bytes long.
 Data: < {<             > D0 7B 3C 85 F7 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001F7853BFD90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000001F7853C72F0, 16 bytes long.
 Data: < {<             > A8 7B 3C 85 F7 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F7853C6B20, 16 bytes long.
 Data: < {<             > 80 7B 3C 85 F7 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F7853C7110, 16 bytes long.
 Data: <X{<             > 58 7B 3C 85 F7 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F7853C7340, 16 bytes long.
 Data: <0{<             > 30 7B 3C 85 F7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F7853C5050, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000001F7853C6EE0, 16 bytes long.
 Data: <  ;             > F8 9E 3B 85 F7 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F7853BF070, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000001F7853C6C60, 16 bytes long.
 Data: <  ;             > D0 9E 3B 85 F7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F7853C76B0, 16 bytes long.
 Data: <  ;             > A8 9E 3B 85 F7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F7853C7480, 16 bytes long.
 Data: <  ;             > 80 9E 3B 85 F7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F7853C7610, 16 bytes long.
 Data: <X ;             > 58 9E 3B 85 F7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F7853C7570, 16 bytes long.
 Data: <0 ;             > 30 9E 3B 85 F7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F7853C6DA0, 16 bytes long.
 Data: <  ;             > 08 9E 3B 85 F7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F7853BF250, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000001F7853C68F0, 16 bytes long.
 Data: <  ;             > E0 9D 3B 85 F7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F7853B9DE0, 320 bytes long.
 Data: < h<     P ;     > F0 68 3C 85 F7 01 00 00 50 F2 3B 85 F7 01 00 00 
{280} normal block at 0x000001F7853C7020, 16 bytes long.
 Data: < {<             > 10 7B 3C 85 F7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F7853C6AD0, 16 bytes long.
 Data: < z<             > E8 7A 3C 85 F7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F7853BFC10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000001F7853C6940, 16 bytes long.
 Data: < z<             > C0 7A 3C 85 F7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F7853BFC70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000001F7853C7390, 16 bytes long.
 Data: < z<             > 08 7A 3C 85 F7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F7853C6A80, 16 bytes long.
 Data: < y<             > E0 79 3C 85 F7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F7853C6F30, 16 bytes long.
 Data: < y<             > B8 79 3C 85 F7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F7853C7160, 16 bytes long.
 Data: < y<             > 90 79 3C 85 F7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F7853C6D50, 16 bytes long.
 Data: <hy<             > 68 79 3C 85 F7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F7853C6CB0, 16 bytes long.
 Data: <@y<             > 40 79 3C 85 F7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F7853C6DF0, 16 bytes long.
 Data: < O<             > E0 4F 3C 85 F7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F7853C4FE0, 40 bytes long.
 Data: < m<     p :     > F0 6D 3C 85 F7 01 00 00 70 EE 3A 85 F7 01 00 00 
{266} normal block at 0x000001F7853C6E90, 16 bytes long.
 Data: < y<             > 20 79 3C 85 F7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F7853C6800, 16 bytes long.
 Data: < x<             > F8 78 3C 85 F7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F7853BFD30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000001F7853C6850, 16 bytes long.
 Data: < x<             > D0 78 3C 85 F7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F7853C78D0, 992 bytes long.
 Data: <Ph<     0 ;     > 50 68 3C 85 F7 01 00 00 30 FD 3B 85 F7 01 00 00 
{98} normal block at 0x000001F7853BF1F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000001F7853BB780, 16 bytes long.
 Data: < O<             > 00 4F 3C 85 F7 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001F7853C4F00, 40 bytes long.
 Data: <  ;       ;     > 80 B7 3B 85 F7 01 00 00 F0 F1 3B 85 F7 01 00 00 
{75} normal block at 0x000001F7853BBEB0, 16 bytes long.
 Data: <   c            > 80 EA EE 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001F7853BBF50, 16 bytes long.
 Data: <@  c            > 40 E9 EE 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001F7853BB2D0, 16 bytes long.
 Data: < W c            > F8 57 EB 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001F7853BBD70, 16 bytes long.
 Data: < W c            > D8 57 EB 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F7853BB370, 16 bytes long.
 Data: <P  c            > 50 04 EB 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F7853BB280, 16 bytes long.
 Data: <0  c            > 30 04 EB 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F7853BB230, 16 bytes long.
 Data: <   c            > E0 02 EB 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F7853BBDC0, 16 bytes long.
 Data: <   c            > 10 04 EB 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F7853BBA50, 16 bytes long.
 Data: <p  c            > 70 04 EB 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F7853BBA00, 16 bytes long.
 Data: <   c            > 18 C0 E9 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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