Task 38643924

Name shp2_A26_A23_r0_3-QUICO_ATM_GAFF2_NAGL_shp2-4-6-RND3633_1
Workunit 31588741
Created 7 May 2026, 23:06:59 UTC
Sent 7 May 2026, 23:07:09 UTC
Report deadline 12 May 2026, 23:07:09 UTC
Received 9 May 2026, 7:02:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 549691
Run time 8 hours 6 min 28 sec
CPU time 8 hours 6 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,144.21 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 812.43 MB
Peak swap size 7.03 GB
Peak disk usage 4.61 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
19:15:19 (25880): wrapper (7.9.26016): starting
19:15:19 (25880): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A23_0.pdb
QB_A26_A23_0.xml
QB_A26_A23.inpcrd
QB_A26_A23_input.yaml
QB_A26_A23.pdb
QB_A26_A23.prmtop
QB_A26_A23_sys.xml
run.bat
run.sh
19:15:45 (25880): Library/usr/bin/tar.exe exited; CPU time 0.093750
19:15:45 (25880): 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) : {3835319} normal block at 0x0000020B17506E60, 8 bytes long.
 Data: <  M     > 00 00 4D 17 0B 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x0000020B19284830, 1080 bytes long.
 Data: <(b              > 28 62 00 00 CD CD CD CD B8 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000020B1750D570, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
21:44:05 (27716): wrapper (7.9.26016): starting
21:44:05 (27716): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850002} normal block at 0x000001AFAE8674A0, 8 bytes long.
 Data: <        > 00 00 84 AE AF 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3848639} normal block at 0x000001AFB04B9520, 1080 bytes long.
 Data: <l8              > 6C 38 00 00 CD CD CD CD DC 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001AFAE871040, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
05:10:16 (23640): wrapper (7.9.26016): starting
05:10:16 (23640): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850002} normal block at 0x0000025A96EE6BE0, 8 bytes long.
 Data: <    Z   > 00 00 EB 96 5A 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848639} normal block at 0x0000025A98AA6650, 1080 bytes long.
 Data: <(*              > 28 2A 00 00 CD CD CD CD E0 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000025A96EF1040, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
19:03:12 (30564): wrapper (7.9.26016): starting
19:03:12 (30564): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
03:00:24 (30564): C:/Windows/system32/cmd.exe exited; CPU time 15789.703125
03:00:24 (30564): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 471662536 bytes.
Dumping objects ->
{3850090} normal block at 0x000001E35D210CA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850079} normal block at 0x000001E35D210C30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850068} normal block at 0x000001E35D210F40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850057} normal block at 0x000001E35D210FB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850046} normal block at 0x000001E35D211170, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850015} normal block at 0x000001E35D39BFF0, 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) : {3850002} normal block at 0x000001E35B897220, 8 bytes long.
 Data: <  "]&#227;   > 00 00 22 5D E3 01 00 00 
{3848640} normal block at 0x000001E35B8976D0, 8 bytes long.
 Data: <&#192;&#156;?]&#227;   > C0 9C 3F 5D E3 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001E35B8A1040, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E35B886100, 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 0x000001E35B8A2260, 16 bytes long.
 Data: <&#200;C&#138;[&#227;           > C8 43 8A 5B E3 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E35B8A2170, 16 bytes long.
 Data: <&#160;C&#138;[&#227;           > A0 43 8A 5B E3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E35B89E300, 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 0x000001E35B8A27B0, 16 bytes long.
 Data: <xC&#138;[&#227;           > 78 43 8A 5B E3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E35B8A2210, 16 bytes long.
 Data: <PC&#138;[&#227;           > 50 43 8A 5B E3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E35B8A20D0, 16 bytes long.
 Data: <(C&#138;[&#227;           > 28 43 8A 5B E3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E35B8A2EE0, 16 bytes long.
 Data: < C&#138;[&#227;           > 00 43 8A 5B E3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E35B89DC30, 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 0x000001E35B8A2DF0, 16 bytes long.
 Data: < ` [&#227;           > 98 60 88 5B E3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E35B89E480, 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 0x000001E35B8A2530, 16 bytes long.
 Data: <p` [&#227;           > 70 60 88 5B E3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E35B8A2300, 16 bytes long.
 Data: <H` [&#227;           > 48 60 88 5B E3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E35B8A2E90, 16 bytes long.
 Data: < ` [&#227;           > 20 60 88 5B E3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E35B8A2D50, 16 bytes long.
 Data: <&#248;_ [&#227;           > F8 5F 88 5B E3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E35B8A2DA0, 16 bytes long.
 Data: <&#208;_ [&#227;           > D0 5F 88 5B E3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E35B8A24E0, 16 bytes long.
 Data: <&#168;_ [&#227;           > A8 5F 88 5B E3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E35B89EBA0, 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 0x000001E35B8A2F30, 16 bytes long.
 Data: < _ [&#227;           > 80 5F 88 5B E3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E35B885F80, 320 bytes long.
 Data: <0/&#138;[&#227;   &#160;&#235;&#137;[&#227;   > 30 2F 8A 5B E3 01 00 00 A0 EB 89 5B E3 01 00 00 
{274} normal block at 0x000001E35B8A22B0, 16 bytes long.
 Data: <&#224;B&#138;[&#227;           > E0 42 8A 5B E3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E35B8A2C10, 16 bytes long.
 Data: <&#184;B&#138;[&#227;           > B8 42 8A 5B E3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E35B89EA80, 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 0x000001E35B8A2670, 16 bytes long.
 Data: < B&#138;[&#227;           > 90 42 8A 5B E3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E35B89E360, 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 0x000001E35B8A2CB0, 16 bytes long.
 Data: <&#216;A&#138;[&#227;           > D8 41 8A 5B E3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E35B8A2D00, 16 bytes long.
 Data: <&#176;A&#138;[&#227;           > B0 41 8A 5B E3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E35B8A2BC0, 16 bytes long.
 Data: < A&#138;[&#227;           > 88 41 8A 5B E3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E35B8A25D0, 16 bytes long.
 Data: <`A&#138;[&#227;           > 60 41 8A 5B E3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E35B8A2990, 16 bytes long.
 Data: <8A&#138;[&#227;           > 38 41 8A 5B E3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E35B8A23A0, 16 bytes long.
 Data: < A&#138;[&#227;           > 10 41 8A 5B E3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E35B8A2440, 16 bytes long.
 Data: <P&#219;&#137;[&#227;           > 50 DB 89 5B E3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E35B89DB50, 40 bytes long.
 Data: <@$&#138;[&#227;   &#240;&#191;9]&#227;   > 40 24 8A 5B E3 01 00 00 F0 BF 39 5D E3 01 00 00 
{260} normal block at 0x000001E35B8A2490, 16 bytes long.
 Data: <&#240;@&#138;[&#227;           > F0 40 8A 5B E3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E35B8A2B70, 16 bytes long.
 Data: <&#200;@&#138;[&#227;           > C8 40 8A 5B E3 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E35B89ED80, 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 0x000001E35B8A28A0, 16 bytes long.
 Data: <&#160;@&#138;[&#227;           > A0 40 8A 5B E3 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E35B8A40A0, 992 bytes long.
 Data: <&#160;(&#138;[&#227;    &#237;&#137;[&#227;   > A0 28 8A 5B E3 01 00 00 80 ED 89 5B E3 01 00 00 
{92} normal block at 0x000001E35B89E540, 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 0x000001E35B897900, 16 bytes long.
 Data: <&#208;&#215;&#137;[&#227;           > D0 D7 89 5B E3 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001E35B89D7D0, 40 bytes long.
 Data: < y&#137;[&#227;   @&#229;&#137;[&#227;   > 00 79 89 5B E3 01 00 00 40 E5 89 5B E3 01 00 00 
{69} normal block at 0x000001E35B896C30, 16 bytes long.
 Data: < &#234;G&#241;&#247;           > 80 EA 47 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E35B896DC0, 16 bytes long.
 Data: <@&#233;G&#241;&#247;           > 40 E9 47 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E35B8977C0, 16 bytes long.
 Data: <&#248;WD&#241;&#247;           > F8 57 44 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E35B8972C0, 16 bytes long.
 Data: <&#216;WD&#241;&#247;           > D8 57 44 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E35B8978B0, 16 bytes long.
 Data: <P D&#241;&#247;           > 50 04 44 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E35B8975E0, 16 bytes long.
 Data: <0 D&#241;&#247;           > 30 04 44 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E35B897040, 16 bytes long.
 Data: <&#224; D&#241;&#247;           > E0 02 44 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E35B897450, 16 bytes long.
 Data: <  D&#241;&#247;           > 10 04 44 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E35B896FF0, 16 bytes long.
 Data: <p D&#241;&#247;           > 70 04 44 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E35B896BE0, 16 bytes long.
 Data: < &#192;B&#241;&#247;           > 18 C0 42 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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