Task 38617050

Name p38_2_A10_A06_r0_2-QUICO_ATM_OpenFF_NAGL_p38_2-1-6-RND6979_3
Workunit 31568413
Created 18 Apr 2026, 1:17:11 UTC
Sent 18 Apr 2026, 1:17:22 UTC
Report deadline 23 Apr 2026, 1:17:22 UTC
Received 18 Apr 2026, 8:21:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 598690
Run time 7 hours 3 min 57 sec
CPU time 6 hours 5 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,129.30 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 762.17 MB
Peak swap size 12.83 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:18:29 (42152): wrapper (7.9.26016): starting
03:18:29 (42152): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A06_0.pdb
QB_A10_A06_0.xml
QB_A10_A06.inpcrd
QB_A10_A06_input.yaml
QB_A10_A06.pdb
QB_A10_A06.prmtop
QB_A10_A06_sys.xml
run.bat
run.sh
03:18:30 (42152): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:18:30 (42152): 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
10:21:27 (42152): C:/Windows/system32/cmd.exe exited; CPU time 21929.390625
10:21:27 (42152): called boinc_finish(0)
0 bytes in 0 Free Blocks.
428 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: 549983128 bytes.
Dumping objects ->
{3835477} normal block at 0x0000029D9E97DBA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835466} normal block at 0x0000029D9E97DE40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835455} normal block at 0x0000029D9CD05AA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835444} normal block at 0x0000029D9CD05A30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835433} normal block at 0x0000029D9CD05E20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835402} normal block at 0x0000029D9E9CC1C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835391} normal block at 0x0000029D9E9DCE80, 86 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) : {3835388} normal block at 0x0000029D9CCFDCC0, 8 bytes long.
 Data: <        > 00 00 1D 9D 9D 02 00 00 
{3834667} normal block at 0x0000029D9E9DEBE0, 86 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833973} normal block at 0x0000029D9CCFE530, 8 bytes long.
 Data: <`&#221;&#206;&#156;    > 60 DD CE 9C 9D 02 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000029D9CCF17A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000029D9CCF22E0, 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 0x0000029D9CD06B00, 16 bytes long.
 Data: < v&#208;&#156;            > 18 76 D0 9C 9D 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000029D9CD06D80, 16 bytes long.
 Data: <&#240;u&#208;&#156;            > F0 75 D0 9C 9D 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000029D9CD00040, 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 0x0000029D9CD07050, 16 bytes long.
 Data: <&#200;u&#208;&#156;            > C8 75 D0 9C 9D 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000029D9CD070F0, 16 bytes long.
 Data: <&#160;u&#208;&#156;            > A0 75 D0 9C 9D 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000029D9CD06790, 16 bytes long.
 Data: <xu&#208;&#156;            > 78 75 D0 9C 9D 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000029D9CD07140, 16 bytes long.
 Data: <Pu&#208;&#156;            > 50 75 D0 9C 9D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000029D9CD05CD0, 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 0x0000029D9CD066F0, 16 bytes long.
 Data: <  &#208;&#156;            > 88 1D D0 9C 9D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000029D9CD000A0, 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 0x0000029D9CD066A0, 16 bytes long.
 Data: <` &#208;&#156;            > 60 1D D0 9C 9D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000029D9CD06470, 16 bytes long.
 Data: <8 &#208;&#156;            > 38 1D D0 9C 9D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000029D9CD071E0, 16 bytes long.
 Data: <  &#208;&#156;            > 10 1D D0 9C 9D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000029D9CD06C90, 16 bytes long.
 Data: <&#232; &#208;&#156;            > E8 1C D0 9C 9D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000029D9CD06D30, 16 bytes long.
 Data: <&#192; &#208;&#156;            > C0 1C D0 9C 9D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000029D9CD07000, 16 bytes long.
 Data: <  &#208;&#156;            > 98 1C D0 9C 9D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000029D9CCFFD40, 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 0x0000029D9CD07280, 16 bytes long.
 Data: <p &#208;&#156;            > 70 1C D0 9C 9D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029D9CD01C70, 320 bytes long.
 Data: < r&#208;&#156;    @&#253;&#207;&#156;    > 80 72 D0 9C 9D 02 00 00 40 FD CF 9C 9D 02 00 00 
{282} normal block at 0x0000029D9CD06740, 16 bytes long.
 Data: <0u&#208;&#156;            > 30 75 D0 9C 9D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029D9CD06560, 16 bytes long.
 Data: < u&#208;&#156;            > 08 75 D0 9C 9D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029D9CD004C0, 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 0x0000029D9CD06AB0, 16 bytes long.
 Data: <&#224;t&#208;&#156;            > E0 74 D0 9C 9D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029D9CD006A0, 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 0x0000029D9CD06420, 16 bytes long.
 Data: <(t&#208;&#156;            > 28 74 D0 9C 9D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000029D9CD069C0, 16 bytes long.
 Data: < t&#208;&#156;            > 00 74 D0 9C 9D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029D9CD064C0, 16 bytes long.
 Data: <&#216;s&#208;&#156;            > D8 73 D0 9C 9D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000029D9CD06C40, 16 bytes long.
 Data: <&#176;s&#208;&#156;            > B0 73 D0 9C 9D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029D9CD07230, 16 bytes long.
 Data: < s&#208;&#156;            > 88 73 D0 9C 9D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000029D9CD06E70, 16 bytes long.
 Data: <`s&#208;&#156;            > 60 73 D0 9C 9D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000029D9CD063D0, 16 bytes long.
 Data: <&#192;Y&#208;&#156;            > C0 59 D0 9C 9D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029D9CD059C0, 40 bytes long.
 Data: <&#208;c&#208;&#156;    &#192;&#193;&#156;&#158;    > D0 63 D0 9C 9D 02 00 00 C0 C1 9C 9E 9D 02 00 00 
{268} normal block at 0x0000029D9CD06E20, 16 bytes long.
 Data: <@s&#208;&#156;            > 40 73 D0 9C 9D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029D9CD06510, 16 bytes long.
 Data: < s&#208;&#156;            > 18 73 D0 9C 9D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000029D9CCFFF20, 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 0x0000029D9CD06650, 16 bytes long.
 Data: <&#240;r&#208;&#156;            > F0 72 D0 9C 9D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029D9CD072F0, 992 bytes long.
 Data: <Pf&#208;&#156;     &#255;&#207;&#156;    > 50 66 D0 9C 9D 02 00 00 20 FF CF 9C 9D 02 00 00 
{100} normal block at 0x0000029D9CD005E0, 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 0x0000029D9CCFE440, 16 bytes long.
 Data: <&#192;&#216;&#206;&#156;            > C0 D8 CE 9C 9D 02 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x0000029D9CCED8C0, 40 bytes long.
 Data: <@&#228;&#207;&#156;    &#224; &#208;&#156;    > 40 E4 CF 9C 9D 02 00 00 E0 05 D0 9C 9D 02 00 00 
{77} normal block at 0x0000029D9CCFE120, 16 bytes long.
 Data: < &#234;S0&#247;           > 80 EA 53 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000029D9CCFE0D0, 16 bytes long.
 Data: <@&#233;S0&#247;           > 40 E9 53 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000029D9CCFDAE0, 16 bytes long.
 Data: <&#248;WP0&#247;           > F8 57 50 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000029D9CCFE080, 16 bytes long.
 Data: <&#216;WP0&#247;           > D8 57 50 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000029D9CCFDB80, 16 bytes long.
 Data: <P P0&#247;           > 50 04 50 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000029D9CCFE3A0, 16 bytes long.
 Data: <0 P0&#247;           > 30 04 50 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000029D9CCFE8F0, 16 bytes long.
 Data: <&#224; P0&#247;           > E0 02 50 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000029D9CCFE490, 16 bytes long.
 Data: <  P0&#247;           > 10 04 50 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000029D9CCFDE50, 16 bytes long.
 Data: <p P0&#247;           > 70 04 50 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000029D9CCFDA90, 16 bytes long.
 Data: < &#192;N0&#247;           > 18 C0 4E 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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