Task 38621937

Name p38_2_A19_A31_r0_5-QUICO_ATM_GAFF2_NAGL_p38_2-5-6-RND5426_1
Workunit 31572713
Created 20 Apr 2026, 12:23:04 UTC
Sent 20 Apr 2026, 12:23:07 UTC
Report deadline 25 Apr 2026, 12:23:07 UTC
Received 20 Apr 2026, 16:50:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648432
Run time 4 hours 26 min 8 sec
CPU time 4 hours 24 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,936.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 642.77 MB
Peak swap size 6.82 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:24:14 (35644): wrapper (7.9.26016): starting
07:24:14 (35644): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A31_0.pdb
QB_A19_A31_0.xml
QB_A19_A31.inpcrd
QB_A19_A31_input.yaml
QB_A19_A31.pdb
QB_A19_A31.prmtop
QB_A19_A31_sys.xml
run.bat
run.sh
07:24:15 (35644): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:24:15 (35644): 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
11:49:39 (35644): C:/Windows/system32/cmd.exe exited; CPU time 15893.968750
11:49:39 (35644): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 307409469 bytes.
Dumping objects ->
{3835570} normal block at 0x0000024F28980ED0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835559} normal block at 0x0000024F28980FB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835548} normal block at 0x0000024F28980F40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835537} normal block at 0x0000024F28980920, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835526} normal block at 0x0000024F28981480, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835495} normal block at 0x0000024F28B5AD90, 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) : {3835482} normal block at 0x0000024F26E8CBA0, 8 bytes long.
 Data: <  &#229;&O   > 00 00 E5 26 4F 02 00 00 
{3833973} normal block at 0x0000024F26E8CC40, 8 bytes long.
 Data: <P&#227;&#231;&O   > 50 E3 E7 26 4F 02 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000024F26E81890, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000024F26E82F00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x0000024F26E97AF0, 16 bytes long.
 Data: <8 &#233;&O           > 38 8D E9 26 4F 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000024F26E98180, 16 bytes long.
 Data: <  &#233;&O           > 10 8D E9 26 4F 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000024F26E928B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x0000024F26E98090, 16 bytes long.
 Data: <&#232;&#140;&#233;&O           > E8 8C E9 26 4F 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000024F26E98400, 16 bytes long.
 Data: <&#192;&#140;&#233;&O           > C0 8C E9 26 4F 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000024F26E97D70, 16 bytes long.
 Data: < &#140;&#233;&O           > 98 8C E9 26 4F 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000024F26E98770, 16 bytes long.
 Data: <p&#140;&#233;&O           > 70 8C E9 26 4F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000024F26E93EB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x0000024F26E985E0, 16 bytes long.
 Data: <x &#232;&O           > 78 0A E8 26 4F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024F26E92910, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x0000024F26E97D20, 16 bytes long.
 Data: <P &#232;&O           > 50 0A E8 26 4F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024F26E983B0, 16 bytes long.
 Data: <( &#232;&O           > 28 0A E8 26 4F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024F26E988B0, 16 bytes long.
 Data: <  &#232;&O           > 00 0A E8 26 4F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024F26E986D0, 16 bytes long.
 Data: <&#216;	&#232;&O           > D8 09 E8 26 4F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024F26E98720, 16 bytes long.
 Data: <&#176;	&#232;&O           > B0 09 E8 26 4F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024F26E98590, 16 bytes long.
 Data: < 	&#232;&O           > 88 09 E8 26 4F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024F26E91DD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x0000024F26E98360, 16 bytes long.
 Data: <`	&#232;&O           > 60 09 E8 26 4F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024F26E80960, 320 bytes long.
 Data: <`&#131;&#233;&O   &#208; &#233;&O   > 60 83 E9 26 4F 02 00 00 D0 1D E9 26 4F 02 00 00 
{282} normal block at 0x0000024F26E98810, 16 bytes long.
 Data: <P&#140;&#233;&O           > 50 8C E9 26 4F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024F26E97C80, 16 bytes long.
 Data: <(&#140;&#233;&O           > 28 8C E9 26 4F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024F26E92370, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x0000024F26E98680, 16 bytes long.
 Data: < &#140;&#233;&O           > 00 8C E9 26 4F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024F26E929D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x0000024F26E987C0, 16 bytes long.
 Data: <H&#139;&#233;&O           > 48 8B E9 26 4F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024F26E97C30, 16 bytes long.
 Data: < &#139;&#233;&O           > 20 8B E9 26 4F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024F26E98310, 16 bytes long.
 Data: <&#248;&#138;&#233;&O           > F8 8A E9 26 4F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024F26E984A0, 16 bytes long.
 Data: <&#208;&#138;&#233;&O           > D0 8A E9 26 4F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024F26E97F50, 16 bytes long.
 Data: <&#168;&#138;&#233;&O           > A8 8A E9 26 4F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024F26E97B40, 16 bytes long.
 Data: < &#138;&#233;&O           > 80 8A E9 26 4F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024F26E98540, 16 bytes long.
 Data: < C&#233;&O           > 10 43 E9 26 4F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024F26E94310, 40 bytes long.
 Data: <@&#133;&#233;&O    &#173;&#181;(O   > 40 85 E9 26 4F 02 00 00 90 AD B5 28 4F 02 00 00 
{268} normal block at 0x0000024F26E97BE0, 16 bytes long.
 Data: <`&#138;&#233;&O           > 60 8A E9 26 4F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024F26E97B90, 16 bytes long.
 Data: <8&#138;&#233;&O           > 38 8A E9 26 4F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024F26E92310, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x0000024F26E98220, 16 bytes long.
 Data: < &#138;&#233;&O           > 10 8A E9 26 4F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024F26E98A10, 992 bytes long.
 Data: < &#130;&#233;&O    #&#233;&O   > 20 82 E9 26 4F 02 00 00 10 23 E9 26 4F 02 00 00 
{100} normal block at 0x0000024F26E925B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x0000024F26E8D280, 16 bytes long.
 Data: <&#240;C&#233;&O           > F0 43 E9 26 4F 02 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x0000024F26E943F0, 40 bytes long.
 Data: < &#210;&#232;&O   &#176;%&#233;&O   > 80 D2 E8 26 4F 02 00 00 B0 25 E9 26 4F 02 00 00 
{77} normal block at 0x0000024F26E8CF10, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 1A 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000024F26E8C7E0, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 1A 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000024F26E8CC90, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 17 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000024F26E8C650, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 17 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000024F26E8D230, 16 bytes long.
 Data: <P   &#247;           > 50 04 17 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000024F26E8C510, 16 bytes long.
 Data: <0   &#247;           > 30 04 17 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000024F26E8CD80, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 17 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000024F26E8C5B0, 16 bytes long.
 Data: <    &#247;           > 10 04 17 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024F26E8CB00, 16 bytes long.
 Data: <p   &#247;           > 70 04 17 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024F26E8D190, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 15 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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