Task 38640076

Name p38_3_A34_A33_r0_4-QUICO_ATM_OpenFF_NAGL_p38_3-4-6-RND7329_0
Workunit 31587516
Created 1 May 2026, 7:07:49 UTC
Sent 1 May 2026, 7:07:55 UTC
Report deadline 6 May 2026, 7:07:55 UTC
Received 1 May 2026, 14:23:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629577
Run time 2 hours 45 min 22 sec
CPU time 2 hours 21 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,463.85 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 718.90 MB
Peak swap size 9.97 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:38:29 (10432): wrapper (7.9.26016): starting
07:38:29 (10432): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A33_0.pdb
QB_A34_A33_0.xml
QB_A34_A33.inpcrd
QB_A34_A33_input.yaml
QB_A34_A33.pdb
QB_A34_A33.prmtop
QB_A34_A33_sys.xml
run.bat
run.sh
07:38:30 (10432): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:38:30 (10432): 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\40\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\40\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
10:23:19 (10432): C:/Windows/system32/cmd.exe exited; CPU time 8496.781250
10:23:19 (10432): 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: 198864695 bytes.
Dumping objects ->
{3835547} normal block at 0x00000153FF3ADE30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835536} normal block at 0x00000153FEB05840, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835525} normal block at 0x00000153FEB057D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835514} normal block at 0x00000153FEB05760, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835503} normal block at 0x00000153FEB056F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835472} normal block at 0x00000153FF3F54C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835461} normal block at 0x00000153FF40FC90, 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) : {3835458} normal block at 0x00000153FEAFDF70, 8 bytes long.
 Data: <  &#167;&#254;S   > 00 00 A7 FE 53 01 00 00 
{3834685} normal block at 0x00000153FF40FD40, 102 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 0x00000153FEAFDA20, 8 bytes long.
 Data: < &#176;@&#255;S   > 80 B0 40 FF 53 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000153FEAF0CB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000153FEAF2A00, 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 0x00000153FEB06CE0, 16 bytes long.
 Data: <Hs&#176;&#254;S           > 48 73 B0 FE 53 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000153FEB06C90, 16 bytes long.
 Data: < s&#176;&#254;S           > 20 73 B0 FE 53 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000153FEB000D0, 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 0x00000153FEB06C40, 16 bytes long.
 Data: <&#248;r&#176;&#254;S           > F8 72 B0 FE 53 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000153FEB06B50, 16 bytes long.
 Data: <&#208;r&#176;&#254;S           > D0 72 B0 FE 53 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000153FEB061A0, 16 bytes long.
 Data: <&#168;r&#176;&#254;S           > A8 72 B0 FE 53 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000153FEB06A60, 16 bytes long.
 Data: < r&#176;&#254;S           > 80 72 B0 FE 53 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000153FEB05AE0, 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 0x00000153FEB06A10, 16 bytes long.
 Data: <x &#175;&#254;S           > 78 02 AF FE 53 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000153FEAFFF50, 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 0x00000153FEB06970, 16 bytes long.
 Data: <P &#175;&#254;S           > 50 02 AF FE 53 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000153FEB06E20, 16 bytes long.
 Data: <( &#175;&#254;S           > 28 02 AF FE 53 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000153FEB06920, 16 bytes long.
 Data: <  &#175;&#254;S           > 00 02 AF FE 53 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000153FEB06DD0, 16 bytes long.
 Data: <&#216; &#175;&#254;S           > D8 01 AF FE 53 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000153FEB06D30, 16 bytes long.
 Data: <&#176; &#175;&#254;S           > B0 01 AF FE 53 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000153FEB06D80, 16 bytes long.
 Data: <  &#175;&#254;S           > 88 01 AF FE 53 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000153FEB009D0, 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 0x00000153FEB06E70, 16 bytes long.
 Data: <` &#175;&#254;S           > 60 01 AF FE 53 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000153FEAF0160, 320 bytes long.
 Data: <pn&#176;&#254;S   &#208;	&#176;&#254;S   > 70 6E B0 FE 53 01 00 00 D0 09 B0 FE 53 01 00 00 
{277} normal block at 0x00000153FEB06BA0, 16 bytes long.
 Data: <`r&#176;&#254;S           > 60 72 B0 FE 53 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000153FEB063D0, 16 bytes long.
 Data: <8r&#176;&#254;S           > 38 72 B0 FE 53 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000153FEB00970, 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 0x00000153FEB068D0, 16 bytes long.
 Data: < r&#176;&#254;S           > 10 72 B0 FE 53 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000153FEB00910, 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 0x00000153FEB069C0, 16 bytes long.
 Data: <Xq&#176;&#254;S           > 58 71 B0 FE 53 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000153FEB06FB0, 16 bytes long.
 Data: <0q&#176;&#254;S           > 30 71 B0 FE 53 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000153FEB067E0, 16 bytes long.
 Data: < q&#176;&#254;S           > 08 71 B0 FE 53 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000153FEB06740, 16 bytes long.
 Data: <&#224;p&#176;&#254;S           > E0 70 B0 FE 53 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000153FEB06BF0, 16 bytes long.
 Data: <&#184;p&#176;&#254;S           > B8 70 B0 FE 53 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000153FEB066F0, 16 bytes long.
 Data: < p&#176;&#254;S           > 90 70 B0 FE 53 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000153FEB06650, 16 bytes long.
 Data: <&#176;X&#176;&#254;S           > B0 58 B0 FE 53 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000153FEB058B0, 40 bytes long.
 Data: <Pf&#176;&#254;S   &#192;T?&#255;S   > 50 66 B0 FE 53 01 00 00 C0 54 3F FF 53 01 00 00 
{263} normal block at 0x00000153FEB06AB0, 16 bytes long.
 Data: <pp&#176;&#254;S           > 70 70 B0 FE 53 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000153FEB06790, 16 bytes long.
 Data: <Hp&#176;&#254;S           > 48 70 B0 FE 53 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000153FEAFFEF0, 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 0x00000153FEB06880, 16 bytes long.
 Data: < p&#176;&#254;S           > 20 70 B0 FE 53 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000153FEB07020, 992 bytes long.
 Data: < h&#176;&#254;S   &#240;&#254;&#175;&#254;S   > 80 68 B0 FE 53 01 00 00 F0 FE AF FE 53 01 00 00 
{95} normal block at 0x00000153FEB00070, 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 0x00000153FEAFDD40, 16 bytes long.
 Data: < Z&#176;&#254;S           > 00 5A B0 FE 53 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000153FEB05A00, 40 bytes long.
 Data: <@&#221;&#175;&#254;S   p &#176;&#254;S   > 40 DD AF FE 53 01 00 00 70 00 B0 FE 53 01 00 00 
{72} normal block at 0x00000153FEAFDED0, 16 bytes long.
 Data: < &#234;9V&#246;           > 80 EA 39 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000153FEAFE560, 16 bytes long.
 Data: <@&#233;9V&#246;           > 40 E9 39 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000153FEAFE380, 16 bytes long.
 Data: <&#248;W6V&#246;           > F8 57 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000153FEAFDE80, 16 bytes long.
 Data: <&#216;W6V&#246;           > D8 57 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000153FEAFD8E0, 16 bytes long.
 Data: <P 6V&#246;           > 50 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000153FEAFE0B0, 16 bytes long.
 Data: <0 6V&#246;           > 30 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000153FEAFE790, 16 bytes long.
 Data: <&#224; 6V&#246;           > E0 02 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000153FEAFE510, 16 bytes long.
 Data: <  6V&#246;           > 10 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000153FEAFE600, 16 bytes long.
 Data: <p 6V&#246;           > 70 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000153FEAFDE30, 16 bytes long.
 Data: < &#192;4V&#246;           > 18 C0 34 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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