Task 38644689

Name shp2_A26_A23_r0_3-QUICO_ATM_GAFF2_NAGL_shp2-5-6-RND3633_0
Workunit 31590083
Created 9 May 2026, 7:02:48 UTC
Sent 9 May 2026, 7:02:50 UTC
Report deadline 14 May 2026, 7:02:50 UTC
Received 10 May 2026, 2:02:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638240
Run time 18 hours 4 min 9 sec
CPU time 18 hours 4 min 9 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,212.57 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 932.13 MB
Peak swap size 13.21 GB
Peak disk usage 3.24 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
01:03:15 (16964): wrapper (7.9.26016): starting
01:03:15 (16964): 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
01:03:21 (16964): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:03:21 (16964): 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\4\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\4\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
19:02:20 (16964): C:/Windows/system32/cmd.exe exited; CPU time 65049.531250
19:02:20 (16964): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 756010073 bytes.
Dumping objects ->
{3835310} normal block at 0x000001E71EB1D000, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835299} normal block at 0x000001E71CE847B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835288} normal block at 0x000001E71CE84740, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835277} normal block at 0x000001E71CE846D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x000001E71CE84660, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835235} normal block at 0x000001E71EB64C40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x000001E71EB7F140, 102 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) : {3835221} normal block at 0x000001E71CE7A760, 8 bytes long.
 Data: <  * &#231;   > 00 00 2A 1D E7 01 00 00 
{3834573} normal block at 0x000001E71EB7EFE0, 102 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 0x000001E71CE7A260, 8 bytes long.
 Data: <P&#170;&#234; &#231;   > 50 AA EA 1C E7 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001E71CE80D80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E71CE76800, 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 0x000001E71CE85A90, 16 bytes long.
 Data: < g&#232; &#231;           > 08 67 E8 1C E7 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E71CE859A0, 16 bytes long.
 Data: <&#224;f&#232; &#231;           > E0 66 E8 1C E7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E71CE800F0, 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 0x000001E71CE85400, 16 bytes long.
 Data: <&#184;f&#232; &#231;           > B8 66 E8 1C E7 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E71CE860D0, 16 bytes long.
 Data: < f&#232; &#231;           > 90 66 E8 1C E7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E71CE86120, 16 bytes long.
 Data: <hf&#232; &#231;           > 68 66 E8 1C E7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E71CE85590, 16 bytes long.
 Data: <@f&#232; &#231;           > 40 66 E8 1C E7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E71CE84C10, 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 0x000001E71CE85950, 16 bytes long.
 Data: <( &#231; &#231;           > 28 90 E7 1C E7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E71CE7F970, 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 0x000001E71CE86080, 16 bytes long.
 Data: <  &#231; &#231;           > 00 90 E7 1C E7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E71CE85900, 16 bytes long.
 Data: <&#216; &#231; &#231;           > D8 8F E7 1C E7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E71CE85540, 16 bytes long.
 Data: <&#176; &#231; &#231;           > B0 8F E7 1C E7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E71CE85860, 16 bytes long.
 Data: <  &#231; &#231;           > 88 8F E7 1C E7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E71CE85BD0, 16 bytes long.
 Data: <` &#231; &#231;           > 60 8F E7 1C E7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E71CE85810, 16 bytes long.
 Data: <8 &#231; &#231;           > 38 8F E7 1C E7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E71CE7FFD0, 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 0x000001E71CE85770, 16 bytes long.
 Data: <  &#231; &#231;           > 10 8F E7 1C E7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E71CE78F10, 320 bytes long.
 Data: <pW&#232; &#231;   &#208;&#255;&#231; &#231;   > 70 57 E8 1C E7 01 00 00 D0 FF E7 1C E7 01 00 00 
{275} normal block at 0x000001E71CE861C0, 16 bytes long.
 Data: < f&#232; &#231;           > 20 66 E8 1C E7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E71CE85E50, 16 bytes long.
 Data: <&#248;e&#232; &#231;           > F8 65 E8 1C E7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E71CE80090, 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 0x000001E71CE85720, 16 bytes long.
 Data: <&#208;e&#232; &#231;           > D0 65 E8 1C E7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E71CE7F910, 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 0x000001E71CE85B80, 16 bytes long.
 Data: < e&#232; &#231;           > 18 65 E8 1C E7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E71CE854F0, 16 bytes long.
 Data: <&#240;d&#232; &#231;           > F0 64 E8 1C E7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E71CE85C20, 16 bytes long.
 Data: <&#200;d&#232; &#231;           > C8 64 E8 1C E7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E71CE85A40, 16 bytes long.
 Data: <&#160;d&#232; &#231;           > A0 64 E8 1C E7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E71CE859F0, 16 bytes long.
 Data: <xd&#232; &#231;           > 78 64 E8 1C E7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E71CE85DB0, 16 bytes long.
 Data: <Pd&#232; &#231;           > 50 64 E8 1C E7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E71CE858B0, 16 bytes long.
 Data: <&#240;L&#232; &#231;           > F0 4C E8 1C E7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E71CE84CF0, 40 bytes long.
 Data: <&#176;X&#232; &#231;   @L&#182; &#231;   > B0 58 E8 1C E7 01 00 00 40 4C B6 1E E7 01 00 00 
{261} normal block at 0x000001E71CE85450, 16 bytes long.
 Data: <0d&#232; &#231;           > 30 64 E8 1C E7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E71CE854A0, 16 bytes long.
 Data: < d&#232; &#231;           > 08 64 E8 1C E7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E71CE7FF70, 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 0x000001E71CE85680, 16 bytes long.
 Data: <&#224;c&#232; &#231;           > E0 63 E8 1C E7 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E71CE863E0, 992 bytes long.
 Data: < V&#232; &#231;   p&#255;&#231; &#231;   > 80 56 E8 1C E7 01 00 00 70 FF E7 1C E7 01 00 00 
{93} normal block at 0x000001E71CE7FAF0, 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 0x000001E71CE7A7B0, 16 bytes long.
 Data: < &#238;&#230; &#231;           > 20 EE E6 1C E7 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001E71CE6EE20, 40 bytes long.
 Data: <&#176;&#167;&#231; &#231;   &#240;&#250;&#231; &#231;   > B0 A7 E7 1C E7 01 00 00 F0 FA E7 1C E7 01 00 00 
{70} normal block at 0x000001E71CE7A170, 16 bytes long.
 Data: < &#234;&#132; &#247;           > 80 EA 84 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E71CE7B070, 16 bytes long.
 Data: <@&#233;&#132; &#247;           > 40 E9 84 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E71CE7AF30, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E71CE7AEE0, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E71CE7ADF0, 16 bytes long.
 Data: <P   &#247;           > 50 04 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E71CE7ACB0, 16 bytes long.
 Data: <0   &#247;           > 30 04 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E71CE7AC60, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E71CE7AA80, 16 bytes long.
 Data: <    &#247;           > 10 04 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E71CE7AE40, 16 bytes long.
 Data: <p   &#247;           > 70 04 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E71CE7B0C0, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 7F 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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