Task 38645030

Name shp2_A20_A18_r0_3-QUICO_ATM_GAFF2_NAGL_shp2-3-6-RND7034_1
Workunit 31589404
Created 11 May 2026, 20:49:33 UTC
Sent 11 May 2026, 20:49:34 UTC
Report deadline 16 May 2026, 20:49:34 UTC
Received 12 May 2026, 3:29:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618582
Run time 6 hours 10 min 13 sec
CPU time 6 hours 10 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 923.84 MB
Peak swap size 13.51 GB
Peak disk usage 3.59 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
14:26:49 (4664): wrapper (7.9.26016): starting
14:26:49 (4664): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A18_0.pdb
QB_A20_A18_0.xml
QB_A20_A18.inpcrd
QB_A20_A18_input.yaml
QB_A20_A18.pdb
QB_A20_A18.prmtop
QB_A20_A18_sys.xml
run.bat
run.sh
14:26:53 (4664): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:26:53 (4664): 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\5\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\5\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
20:28:50 (4664): C:/Windows/system32/cmd.exe exited; CPU time 22213.734375
20:28:50 (4664): 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: 276306809 bytes.
Dumping objects ->
{3835322} normal block at 0x000002547F25CF90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835311} normal block at 0x000002547F25D3F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x000002547F25CF20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835289} normal block at 0x000002547E974B10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835278} normal block at 0x000002547E974AA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835247} normal block at 0x000002547F2A9340, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x000002547F1D0D50, 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) : {3835233} normal block at 0x000002547E96B430, 8 bytes long.
 Data: <  &#146;~T   > 00 00 92 7E 54 02 00 00 
{3834585} normal block at 0x000002547F1D0730, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000002547E96B020, 8 bytes long.
 Data: < &#171; ~T   > 80 AB 99 7E 54 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002547E970C30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002547E9667D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000002547E976130, 16 bytes long.
 Data: <8h&#151;~T           > 38 68 97 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002547E9760E0, 16 bytes long.
 Data: < h&#151;~T           > 10 68 97 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002547E970700, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000002547E9761D0, 16 bytes long.
 Data: <&#232;g&#151;~T           > E8 67 97 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002547E9755F0, 16 bytes long.
 Data: <&#192;g&#151;~T           > C0 67 97 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002547E975E60, 16 bytes long.
 Data: < g&#151;~T           > 98 67 97 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002547E975E10, 16 bytes long.
 Data: <pg&#151;~T           > 70 67 97 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002547E9749C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000002547E975A50, 16 bytes long.
 Data: <X&#247;&#150;~T           > 58 F7 96 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002547E970280, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000002547E976090, 16 bytes long.
 Data: <0&#247;&#150;~T           > 30 F7 96 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002547E975CD0, 16 bytes long.
 Data: < &#247;&#150;~T           > 08 F7 96 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002547E976040, 16 bytes long.
 Data: <&#224;&#246;&#150;~T           > E0 F6 96 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002547E976400, 16 bytes long.
 Data: <&#184;&#246;&#150;~T           > B8 F6 96 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002547E975FF0, 16 bytes long.
 Data: < &#246;&#150;~T           > 90 F6 96 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002547E975DC0, 16 bytes long.
 Data: <h&#246;&#150;~T           > 68 F6 96 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002547E96FFE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000002547E975B40, 16 bytes long.
 Data: <@&#246;&#150;~T           > 40 F6 96 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002547E96F640, 320 bytes long.
 Data: <@[&#151;~T   &#224;&#255;&#150;~T   > 40 5B 97 7E 54 02 00 00 E0 FF 96 7E 54 02 00 00 
{276} normal block at 0x000002547E975F00, 16 bytes long.
 Data: <Pg&#151;~T           > 50 67 97 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002547E9763B0, 16 bytes long.
 Data: <(g&#151;~T           > 28 67 97 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002547E9706A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000002547E975BE0, 16 bytes long.
 Data: < g&#151;~T           > 00 67 97 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002547E96FD40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000002547E975FA0, 16 bytes long.
 Data: <Hf&#151;~T           > 48 66 97 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002547E9759B0, 16 bytes long.
 Data: < f&#151;~T           > 20 66 97 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002547E976270, 16 bytes long.
 Data: <&#248;e&#151;~T           > F8 65 97 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002547E9758C0, 16 bytes long.
 Data: <&#208;e&#151;~T           > D0 65 97 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002547E976310, 16 bytes long.
 Data: <&#168;e&#151;~T           > A8 65 97 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002547E975730, 16 bytes long.
 Data: < e&#151;~T           > 80 65 97 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002547E975F50, 16 bytes long.
 Data: <`L&#151;~T           > 60 4C 97 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002547E974C60, 40 bytes long.
 Data: <P_&#151;~T   @&#147;* T   > 50 5F 97 7E 54 02 00 00 40 93 2A 7F 54 02 00 00 
{262} normal block at 0x000002547E976360, 16 bytes long.
 Data: <`e&#151;~T           > 60 65 97 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002547E976180, 16 bytes long.
 Data: <8e&#151;~T           > 38 65 97 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002547E96F920, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000002547E975D70, 16 bytes long.
 Data: < e&#151;~T           > 10 65 97 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002547E976510, 992 bytes long.
 Data: <p]&#151;~T    &#249;&#150;~T   > 70 5D 97 7E 54 02 00 00 20 F9 96 7E 54 02 00 00 
{94} normal block at 0x000002547E96FC20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000002547E96A6C0, 16 bytes long.
 Data: <0J&#151;~T           > 30 4A 97 7E 54 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002547E974A30, 40 bytes long.
 Data: <&#192;&#166;&#150;~T    &#252;&#150;~T   > C0 A6 96 7E 54 02 00 00 20 FC 96 7E 54 02 00 00 
{71} normal block at 0x000002547E96A8F0, 16 bytes long.
 Data: < &#234;&#237;&#182;&#247;           > 80 EA ED B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002547E96B2A0, 16 bytes long.
 Data: <@&#233;&#237;&#182;&#247;           > 40 E9 ED B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002547E96B3E0, 16 bytes long.
 Data: <&#248;W&#234;&#182;&#247;           > F8 57 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002547E96AA80, 16 bytes long.
 Data: <&#216;W&#234;&#182;&#247;           > D8 57 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002547E96AFD0, 16 bytes long.
 Data: <P &#234;&#182;&#247;           > 50 04 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002547E96AE90, 16 bytes long.
 Data: <0 &#234;&#182;&#247;           > 30 04 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002547E96A990, 16 bytes long.
 Data: <&#224; &#234;&#182;&#247;           > E0 02 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002547E96B520, 16 bytes long.
 Data: <  &#234;&#182;&#247;           > 10 04 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002547E96B390, 16 bytes long.
 Data: <p &#234;&#182;&#247;           > 70 04 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002547E96AE40, 16 bytes long.
 Data: < &#192;&#232;&#182;&#247;           > 18 C0 E8 B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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