Task 38644524

Name shp2_A24_A06_r0_2-QUICO_ATM_GAFF2_NAGL_shp2-3-6-RND1246_0
Workunit 31590046
Created 8 May 2026, 20:43:05 UTC
Sent 8 May 2026, 20:43:10 UTC
Report deadline 13 May 2026, 20:43:10 UTC
Received 9 May 2026, 2:04:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613630
Run time 4 hours 50 min 34 sec
CPU time 4 hours 15 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,036.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 925.91 MB
Peak swap size 7.58 GB
Peak disk usage 3.23 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
14:14:07 (8476): wrapper (7.9.26016): starting
14:14:07 (8476): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A06_0.pdb
QB_A24_A06_0.xml
QB_A24_A06.inpcrd
QB_A24_A06_input.yaml
QB_A24_A06.pdb
QB_A24_A06.prmtop
QB_A24_A06_sys.xml
run.bat
run.sh
14:14:10 (8476): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:14:10 (8476): 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.
tar: run.log: file changed as we read it
19:03:50 (8476): C:/Windows/system32/cmd.exe exited; CPU time 15352.859375
19:03:50 (8476): 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: 224287177 bytes.
Dumping objects ->
{3835649} normal block at 0x000001D60C3A3180, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835638} normal block at 0x000001D60A612E30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835627} normal block at 0x000001D60A612DC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835616} normal block at 0x000001D60A6131B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835605} normal block at 0x000001D60A612F80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835574} normal block at 0x000001D60C2FBB00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835563} normal block at 0x000001D60C270B90, 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) : {3835560} normal block at 0x000001D60A60AE20, 8 bytes long.
 Data: <  &#172; &#214;   > 00 00 AC 0A D6 01 00 00 
{3834734} normal block at 0x000001D60C270F10, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001D60A60B5F0, 8 bytes long.
 Data: < &#234;  &#214;   > 00 EA 1F 0C D6 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001D60A60E8C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001D60A606540, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001D60A613880, 16 bytes long.
 Data: <HLa &#214;           > 48 4C 61 0A D6 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D60A613E20, 16 bytes long.
 Data: < La &#214;           > 20 4C 61 0A D6 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D60A60D550, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001D60A613830, 16 bytes long.
 Data: <&#248;Ka &#214;           > F8 4B 61 0A D6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D60A613B00, 16 bytes long.
 Data: <&#208;Ka &#214;           > D0 4B 61 0A D6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D60A613AB0, 16 bytes long.
 Data: <&#168;Ka &#214;           > A8 4B 61 0A D6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D60A613CE0, 16 bytes long.
 Data: < Ka &#214;           > 80 4B 61 0A D6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D60A612FF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001D60A6140A0, 16 bytes long.
 Data: < &#244;_ &#214;           > 98 F4 5F 0A D6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D60A60CC50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001D60A613F10, 16 bytes long.
 Data: <p&#244;_ &#214;           > 70 F4 5F 0A D6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D60A613C40, 16 bytes long.
 Data: <H&#244;_ &#214;           > 48 F4 5F 0A D6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D60A6137E0, 16 bytes long.
 Data: < &#244;_ &#214;           > 20 F4 5F 0A D6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D60A613790, 16 bytes long.
 Data: <&#248;&#243;_ &#214;           > F8 F3 5F 0A D6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D60A614190, 16 bytes long.
 Data: <&#208;&#243;_ &#214;           > D0 F3 5F 0A D6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D60A6142D0, 16 bytes long.
 Data: <&#168;&#243;_ &#214;           > A8 F3 5F 0A D6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D60A60D1F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001D60A614140, 16 bytes long.
 Data: < &#243;_ &#214;           > 80 F3 5F 0A D6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D60A5FF380, 320 bytes long.
 Data: <@Aa &#214;   &#240;&#209;` &#214;   > 40 41 61 0A D6 01 00 00 F0 D1 60 0A D6 01 00 00 
{277} normal block at 0x000001D60A613FB0, 16 bytes long.
 Data: <`Ka &#214;           > 60 4B 61 0A D6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D60A613740, 16 bytes long.
 Data: <8Ka &#214;           > 38 4B 61 0A D6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D60A60CAD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001D60A6136F0, 16 bytes long.
 Data: < Ka &#214;           > 10 4B 61 0A D6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D60A60D0D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001D60A614410, 16 bytes long.
 Data: <XJa &#214;           > 58 4A 61 0A D6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D60A613650, 16 bytes long.
 Data: <0Ja &#214;           > 30 4A 61 0A D6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D60A6135B0, 16 bytes long.
 Data: < Ja &#214;           > 08 4A 61 0A D6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D60A613F60, 16 bytes long.
 Data: <&#224;Ia &#214;           > E0 49 61 0A D6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D60A613BA0, 16 bytes long.
 Data: <&#184;Ia &#214;           > B8 49 61 0A D6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D60A613C90, 16 bytes long.
 Data: < Ia &#214;           > 90 49 61 0A D6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D60A613560, 16 bytes long.
 Data: <&#160;.a &#214;           > A0 2E 61 0A D6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D60A612EA0, 40 bytes long.
 Data: <`5a &#214;    &#187;/ &#214;   > 60 35 61 0A D6 01 00 00 00 BB 2F 0C D6 01 00 00 
{263} normal block at 0x000001D60A613BF0, 16 bytes long.
 Data: <pIa &#214;           > 70 49 61 0A D6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D60A613B50, 16 bytes long.
 Data: <HIa &#214;           > 48 49 61 0A D6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D60A60D250, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001D60A6136A0, 16 bytes long.
 Data: < Ia &#214;           > 20 49 61 0A D6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D60A614920, 992 bytes long.
 Data: <&#160;6a &#214;   P&#210;` &#214;   > A0 36 61 0A D6 01 00 00 50 D2 60 0A D6 01 00 00 
{95} normal block at 0x000001D60A60CF50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001D60A60ADD0, 16 bytes long.
 Data: <0&#231;_ &#214;           > 30 E7 5F 0A D6 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001D60A5FE730, 40 bytes long.
 Data: <&#208;&#173;` &#214;   P&#207;` &#214;   > D0 AD 60 0A D6 01 00 00 50 CF 60 0A D6 01 00 00 
{72} normal block at 0x000001D60A60AF60, 16 bytes long.
 Data: < &#234;);&#247;           > 80 EA 29 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001D60A60B410, 16 bytes long.
 Data: <@&#233;);&#247;           > 40 E9 29 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D60A60B320, 16 bytes long.
 Data: <&#248;W&;&#247;           > F8 57 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D60A60B0F0, 16 bytes long.
 Data: <&#216;W&;&#247;           > D8 57 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D60A60AD80, 16 bytes long.
 Data: <P &;&#247;           > 50 04 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D60A60AD30, 16 bytes long.
 Data: <0 &;&#247;           > 30 04 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D60A60ABF0, 16 bytes long.
 Data: <&#224; &;&#247;           > E0 02 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D60A60A6F0, 16 bytes long.
 Data: <  &;&#247;           > 10 04 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D60A60AA60, 16 bytes long.
 Data: <p &;&#247;           > 70 04 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D60A60A9C0, 16 bytes long.
 Data: < &#192;$;&#247;           > 18 C0 24 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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