Task 38645096

Name shp2_A09_A08_r0_5-QUICO_ATM_GAFF2_NAGL_shp2-4-6-RND5760_0
Workunit 31590186
Created 12 May 2026, 16:50:09 UTC
Sent 12 May 2026, 16:50:15 UTC
Report deadline 17 May 2026, 16:50:15 UTC
Received 12 May 2026, 22:54:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 506550
Run time 5 hours 47 min 40 sec
CPU time 5 hours 46 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.56 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 926.44 MB
Peak swap size 13.49 GB
Peak disk usage 3.23 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
09:58:44 (35036): wrapper (7.9.26016): starting
09:58:44 (35036): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A08_0.pdb
QB_A09_A08_0.xml
QB_A09_A08.inpcrd
QB_A09_A08_input.yaml
QB_A09_A08.pdb
QB_A09_A08.prmtop
QB_A09_A08_sys.xml
run.bat
run.sh
09:58:50 (35036): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:58:50 (35036): 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\1\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\1\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.
tar: run.log: file changed as we read it
15:54:04 (35036): C:/Windows/system32/cmd.exe exited; CPU time 20779.640625
15:54:04 (35036): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 266771605 bytes.
Dumping objects ->
{3835320} normal block at 0x000002F43AA903D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835309} normal block at 0x000002F43AA90520, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x000002F43AA90130, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835287} normal block at 0x000002F438CD7190, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x000002F438CD7120, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835245} normal block at 0x000002F43AADD8C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x000002F438DA30A0, 155 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) : {3835231} normal block at 0x000002F438CCC940, 8 bytes long.
 Data: <   9&#244;   > 00 00 1A 39 F4 02 00 00 
{3834583} normal block at 0x000002F438DA37A0, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000002F438CCCAD0, 8 bytes long.
 Data: < i&#205;8&#244;   > 90 69 CD 38 F4 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002F438CD32C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002F438CC89D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000002F438CD88E0, 16 bytes long.
 Data: <&#248;&#142;&#205;8&#244;           > F8 8E CD 38 F4 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002F438CD8890, 16 bytes long.
 Data: <&#208;&#142;&#205;8&#244;           > D0 8E CD 38 F4 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002F438CD2F30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000002F438CD8340, 16 bytes long.
 Data: <&#168;&#142;&#205;8&#244;           > A8 8E CD 38 F4 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002F438CD8250, 16 bytes long.
 Data: < &#142;&#205;8&#244;           > 80 8E CD 38 F4 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002F438CD8390, 16 bytes long.
 Data: <X&#142;&#205;8&#244;           > 58 8E CD 38 F4 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002F438CD7CB0, 16 bytes long.
 Data: <0&#142;&#205;8&#244;           > 30 8E CD 38 F4 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002F438CD7430, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000002F438CD7E40, 16 bytes long.
 Data: < y&#205;8&#244;           > 18 79 CD 38 F4 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002F438CD2090, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000002F438CD8750, 16 bytes long.
 Data: <&#240;x&#205;8&#244;           > F0 78 CD 38 F4 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002F438CD8AC0, 16 bytes long.
 Data: <&#200;x&#205;8&#244;           > C8 78 CD 38 F4 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002F438CD8430, 16 bytes long.
 Data: <&#160;x&#205;8&#244;           > A0 78 CD 38 F4 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002F438CD8520, 16 bytes long.
 Data: <xx&#205;8&#244;           > 78 78 CD 38 F4 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002F438CD8200, 16 bytes long.
 Data: <Px&#205;8&#244;           > 50 78 CD 38 F4 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002F438CD8840, 16 bytes long.
 Data: <(x&#205;8&#244;           > 28 78 CD 38 F4 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002F438CD2510, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000002F438CD86B0, 16 bytes long.
 Data: < x&#205;8&#244;           > 00 78 CD 38 F4 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002F438CD7800, 320 bytes long.
 Data: <&#176;&#134;&#205;8&#244;    %&#205;8&#244;   > B0 86 CD 38 F4 02 00 00 10 25 CD 38 F4 02 00 00 
{275} normal block at 0x000002F438CD7DF0, 16 bytes long.
 Data: < &#142;&#205;8&#244;           > 10 8E CD 38 F4 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002F438CD8A70, 16 bytes long.
 Data: <&#232; &#205;8&#244;           > E8 8D CD 38 F4 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002F438CD2750, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000002F438CD82F0, 16 bytes long.
 Data: <&#192; &#205;8&#244;           > C0 8D CD 38 F4 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002F438CD2450, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000002F438CD8570, 16 bytes long.
 Data: <  &#205;8&#244;           > 08 8D CD 38 F4 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002F438CD8700, 16 bytes long.
 Data: <&#224;&#140;&#205;8&#244;           > E0 8C CD 38 F4 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002F438CD7F80, 16 bytes long.
 Data: <&#184;&#140;&#205;8&#244;           > B8 8C CD 38 F4 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002F438CD8A20, 16 bytes long.
 Data: < &#140;&#205;8&#244;           > 90 8C CD 38 F4 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002F438CD7DA0, 16 bytes long.
 Data: <h&#140;&#205;8&#244;           > 68 8C CD 38 F4 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002F438CD81B0, 16 bytes long.
 Data: <@&#140;&#205;8&#244;           > 40 8C CD 38 F4 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002F438CD89D0, 16 bytes long.
 Data: <&#176;p&#205;8&#244;           > B0 70 CD 38 F4 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002F438CD70B0, 40 bytes long.
 Data: <&#208;&#137;&#205;8&#244;   &#192;&#216;&#173;:&#244;   > D0 89 CD 38 F4 02 00 00 C0 D8 AD 3A F4 02 00 00 
{261} normal block at 0x000002F438CD8660, 16 bytes long.
 Data: < &#140;&#205;8&#244;           > 20 8C CD 38 F4 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002F438CD84D0, 16 bytes long.
 Data: <&#248;&#139;&#205;8&#244;           > F8 8B CD 38 F4 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002F438CD2870, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000002F438CD82A0, 16 bytes long.
 Data: <&#208;&#139;&#205;8&#244;           > D0 8B CD 38 F4 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002F438CD8BD0, 992 bytes long.
 Data: <&#160;&#130;&#205;8&#244;   p(&#205;8&#244;   > A0 82 CD 38 F4 02 00 00 70 28 CD 38 F4 02 00 00 
{93} normal block at 0x000002F438CD2270, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002F438CCC710, 16 bytes long.
 Data: <&#192;s&#205;8&#244;           > C0 73 CD 38 F4 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002F438CD73C0, 40 bytes long.
 Data: < &#199;&#204;8&#244;   p"&#205;8&#244;   > 10 C7 CC 38 F4 02 00 00 70 22 CD 38 F4 02 00 00 
{70} normal block at 0x000002F438CCCA80, 16 bytes long.
 Data: < &#234; 8&#246;           > 80 EA 0C 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002F438CCC8F0, 16 bytes long.
 Data: <@&#233; 8&#246;           > 40 E9 0C 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002F438CCCA30, 16 bytes long.
 Data: <&#248;W	8&#246;           > F8 57 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002F438CCCEE0, 16 bytes long.
 Data: <&#216;W	8&#246;           > D8 57 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002F438CCCB20, 16 bytes long.
 Data: <P 	8&#246;           > 50 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002F438CCC9E0, 16 bytes long.
 Data: <0 	8&#246;           > 30 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002F438CCC800, 16 bytes long.
 Data: <&#224; 	8&#246;           > E0 02 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002F438CCCC10, 16 bytes long.
 Data: <  	8&#246;           > 10 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002F438CCC990, 16 bytes long.
 Data: <p 	8&#246;           > 70 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002F438CCCB70, 16 bytes long.
 Data: < &#192; 8&#246;           > 18 C0 07 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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