Task 38639957

Name shp2_A05_A25_r0_1-QUICO_ATM_GAFF2_NAGL_shp2-2-6-RND9292_0
Workunit 31587423
Created 1 May 2026, 4:32:52 UTC
Sent 1 May 2026, 4:33:04 UTC
Report deadline 6 May 2026, 4:33:04 UTC
Received 1 May 2026, 16:24:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642492
Run time 4 hours 13 min 32 sec
CPU time 3 hours 45 min 39 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 46,388.11 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 920.47 MB
Peak swap size 8.81 GB
Peak disk usage 3.22 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:10:51 (24932): wrapper (7.9.26016): starting
14:10:51 (24932): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A25_0.pdb
QB_A05_A25_0.xml
QB_A05_A25.inpcrd
QB_A05_A25_input.yaml
QB_A05_A25.pdb
QB_A05_A25.prmtop
QB_A05_A25_sys.xml
run.bat
run.sh
14:10:52 (24932): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:10:52 (24932): 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\3\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\3\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
18:23:44 (24932): C:/Windows/system32/cmd.exe exited; CPU time 13539.093750
18:23:44 (24932): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 224398423 bytes.
Dumping objects ->
{3835298} normal block at 0x000001F93CFD9950, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x000001F93B2954E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x000001F93B295470, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835265} normal block at 0x000001F93B295400, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x000001F93B295320, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835223} normal block at 0x000001F93CFE5300, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x000001F93CFD8510, 235 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) : {3835209} normal block at 0x000001F93B28DD20, 8 bytes long.
 Data: <  f;&#249;   > 00 00 66 3B F9 01 00 00 
{3834587} normal block at 0x000001F93CEFED70, 235 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 0x000001F93B28E2C0, 8 bytes long.
 Data: <P&#217;';&#249;   > 50 D9 27 3B F9 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001F93B2814D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F93B281D20, 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 0x000001F93B296130, 16 bytes long.
 Data: <(n);&#249;           > 28 6E 29 3B F9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F93B296A40, 16 bytes long.
 Data: < n);&#249;           > 00 6E 29 3B F9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F93B291DE0, 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 0x000001F93B296090, 16 bytes long.
 Data: <&#216;m);&#249;           > D8 6D 29 3B F9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F93B2969F0, 16 bytes long.
 Data: <&#176;m);&#249;           > B0 6D 29 3B F9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F93B296770, 16 bytes long.
 Data: < m);&#249;           > 88 6D 29 3B F9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F93B296040, 16 bytes long.
 Data: <`m);&#249;           > 60 6D 29 3B F9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F93B294FA0, 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 0x000001F93B295FF0, 16 bytes long.
 Data: <&#184;&#244;';&#249;           > B8 F4 27 3B F9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F93B291D80, 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 0x000001F93B295C30, 16 bytes long.
 Data: < &#244;';&#249;           > 90 F4 27 3B F9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F93B296860, 16 bytes long.
 Data: <h&#244;';&#249;           > 68 F4 27 3B F9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F93B2960E0, 16 bytes long.
 Data: <@&#244;';&#249;           > 40 F4 27 3B F9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F93B295B40, 16 bytes long.
 Data: < &#244;';&#249;           > 18 F4 27 3B F9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F93B295FA0, 16 bytes long.
 Data: <&#240;&#243;';&#249;           > F0 F3 27 3B F9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F93B295F50, 16 bytes long.
 Data: <&#200;&#243;';&#249;           > C8 F3 27 3B F9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F93B291D20, 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 0x000001F93B2968B0, 16 bytes long.
 Data: <&#160;&#243;';&#249;           > A0 F3 27 3B F9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F93B27F3A0, 320 bytes long.
 Data: <&#176;h);&#249;     );&#249;   > B0 68 29 3B F9 01 00 00 20 1D 29 3B F9 01 00 00 
{275} normal block at 0x000001F93B295D20, 16 bytes long.
 Data: <@m);&#249;           > 40 6D 29 3B F9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F93B296630, 16 bytes long.
 Data: < m);&#249;           > 18 6D 29 3B F9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F93B2910C0, 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 0x000001F93B2961D0, 16 bytes long.
 Data: <&#240;l);&#249;           > F0 6C 29 3B F9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F93B290FA0, 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 0x000001F93B296220, 16 bytes long.
 Data: <8l);&#249;           > 38 6C 29 3B F9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F93B296680, 16 bytes long.
 Data: < l);&#249;           > 10 6C 29 3B F9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F93B295F00, 16 bytes long.
 Data: <&#232;k);&#249;           > E8 6B 29 3B F9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F93B2965E0, 16 bytes long.
 Data: <&#192;k);&#249;           > C0 6B 29 3B F9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F93B295EB0, 16 bytes long.
 Data: < k);&#249;           > 98 6B 29 3B F9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F93B2969A0, 16 bytes long.
 Data: <pk);&#249;           > 70 6B 29 3B F9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F93B2967C0, 16 bytes long.
 Data: <0O);&#249;           > 30 4F 29 3B F9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F93B294F30, 40 bytes long.
 Data: <&#192;g);&#249;    S&#254;<&#249;   > C0 67 29 3B F9 01 00 00 00 53 FE 3C F9 01 00 00 
{261} normal block at 0x000001F93B2964F0, 16 bytes long.
 Data: <Pk);&#249;           > 50 6B 29 3B F9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F93B295E10, 16 bytes long.
 Data: <(k);&#249;           > 28 6B 29 3B F9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F93B291780, 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 0x000001F93B295D70, 16 bytes long.
 Data: < k);&#249;           > 00 6B 29 3B F9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F93B296B00, 992 bytes long.
 Data: <p]);&#249;     );&#249;   > 70 5D 29 3B F9 01 00 00 80 17 29 3B F9 01 00 00 
{93} normal block at 0x000001F93B291420, 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 0x000001F93B28E040, 16 bytes long.
 Data: <&#192;&#240;';&#249;           > C0 F0 27 3B F9 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001F93B27F0C0, 40 bytes long.
 Data: <@&#224;(;&#249;     );&#249;   > 40 E0 28 3B F9 01 00 00 20 14 29 3B F9 01 00 00 
{70} normal block at 0x000001F93B28DEB0, 16 bytes long.
 Data: < &#234;&#198;&#233;&#246;           > 80 EA C6 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F93B28DC80, 16 bytes long.
 Data: <@&#233;&#198;&#233;&#246;           > 40 E9 C6 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F93B28DC30, 16 bytes long.
 Data: <&#248;W&#195;&#233;&#246;           > F8 57 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F93B28D690, 16 bytes long.
 Data: <&#216;W&#195;&#233;&#246;           > D8 57 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F93B28D910, 16 bytes long.
 Data: <P &#195;&#233;&#246;           > 50 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F93B28DBE0, 16 bytes long.
 Data: <0 &#195;&#233;&#246;           > 30 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F93B28E130, 16 bytes long.
 Data: <&#224; &#195;&#233;&#246;           > E0 02 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F93B28D5A0, 16 bytes long.
 Data: <  &#195;&#233;&#246;           > 10 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F93B28E090, 16 bytes long.
 Data: <p &#195;&#233;&#246;           > 70 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F93B28D640, 16 bytes long.
 Data: < &#192;&#193;&#233;&#246;           > 18 C0 C1 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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