Task 38619721

Name p38_2_A18_A08_r0_3-QUICO_ATM_OpenFF_NAGL_p38_2-4-6-RND4886_0
Workunit 31571044
Created 19 Apr 2026, 1:00:29 UTC
Sent 19 Apr 2026, 1:00:36 UTC
Report deadline 24 Apr 2026, 1:00:36 UTC
Received 19 Apr 2026, 7:39:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651854
Run time 6 hours 38 min 7 sec
CPU time 6 hours 38 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,617.98 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 702.23 MB
Peak swap size 6.84 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
03:02:08 (17796): wrapper (7.9.26016): starting
03:02:08 (17796): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A08_0.pdb
QB_A18_A08_0.xml
QB_A18_A08.inpcrd
QB_A18_A08_input.yaml
QB_A18_A08.pdb
QB_A18_A08.prmtop
QB_A18_A08_sys.xml
run.bat
run.sh
03:02:11 (17796): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:02:11 (17796): 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
09:39:06 (17796): C:/Windows/system32/cmd.exe exited; CPU time 23887.703125
09:39:06 (17796): 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: 288645351 bytes.
Dumping objects ->
{3835364} normal block at 0x0000022F71448370, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835353} normal block at 0x0000022F6F6F5050, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835342} normal block at 0x0000022F6F6F4FE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835331} normal block at 0x0000022F6F6F5670, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835320} normal block at 0x0000022F6F6F5440, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835289} normal block at 0x0000022F713F6B70, 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) : {3835276} normal block at 0x0000022F6F6EE110, 8 bytes long.
 Data: <  &#183;o/   > 00 00 B7 6F 2F 02 00 00 
{3833961} normal block at 0x0000022F6F6ED4E0, 8 bytes long.
 Data: < &#217;mo/   > 20 D9 6D 6F 2F 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000022F6F6E0AA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000022F6F6E2950, 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 0x0000022F6F6F6190, 16 bytes long.
 Data: <&#216;noo/           > D8 6E 6F 6F 2F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022F6F6F69B0, 16 bytes long.
 Data: <&#176;noo/           > B0 6E 6F 6F 2F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022F6F6EFFD0, 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 0x0000022F6F6F6B40, 16 bytes long.
 Data: < noo/           > 88 6E 6F 6F 2F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022F6F6F6960, 16 bytes long.
 Data: <`noo/           > 60 6E 6F 6F 2F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022F6F6F6140, 16 bytes long.
 Data: <8noo/           > 38 6E 6F 6F 2F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022F6F6F5FB0, 16 bytes long.
 Data: < noo/           > 10 6E 6F 6F 2F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022F6F6F5590, 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 0x0000022F6F6F6870, 16 bytes long.
 Data: < &#244;mo/           > 88 F4 6D 6F 2F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022F6F6EFBB0, 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 0x0000022F6F6F61E0, 16 bytes long.
 Data: <`&#244;mo/           > 60 F4 6D 6F 2F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022F6F6F6000, 16 bytes long.
 Data: <8&#244;mo/           > 38 F4 6D 6F 2F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022F6F6F6820, 16 bytes long.
 Data: < &#244;mo/           > 10 F4 6D 6F 2F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022F6F6F60A0, 16 bytes long.
 Data: <&#232;&#243;mo/           > E8 F3 6D 6F 2F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022F6F6F6410, 16 bytes long.
 Data: <&#192;&#243;mo/           > C0 F3 6D 6F 2F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022F6F6F67D0, 16 bytes long.
 Data: < &#243;mo/           > 98 F3 6D 6F 2F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022F6F6EFB50, 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 0x0000022F6F6F5D30, 16 bytes long.
 Data: <p&#243;mo/           > 70 F3 6D 6F 2F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022F6F6DF370, 320 bytes long.
 Data: <0]oo/   P&#251;no/   > 30 5D 6F 6F 2F 02 00 00 50 FB 6E 6F 2F 02 00 00 
{276} normal block at 0x0000022F6F6F5F10, 16 bytes long.
 Data: <&#240;moo/           > F0 6D 6F 6F 2F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022F6F6F6640, 16 bytes long.
 Data: <&#200;moo/           > C8 6D 6F 6F 2F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022F6F6EFD30, 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 0x0000022F6F6F64B0, 16 bytes long.
 Data: <&#160;moo/           > A0 6D 6F 6F 2F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022F6F6F04B0, 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 0x0000022F6F6F66E0, 16 bytes long.
 Data: <&#232;loo/           > E8 6C 6F 6F 2F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022F6F6F6320, 16 bytes long.
 Data: <&#192;loo/           > C0 6C 6F 6F 2F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022F6F6F65F0, 16 bytes long.
 Data: < loo/           > 98 6C 6F 6F 2F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022F6F6F60F0, 16 bytes long.
 Data: <ploo/           > 70 6C 6F 6F 2F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022F6F6F68C0, 16 bytes long.
 Data: <Hloo/           > 48 6C 6F 6F 2F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022F6F6F5EC0, 16 bytes long.
 Data: < loo/           > 20 6C 6F 6F 2F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022F6F6F5E70, 16 bytes long.
 Data: < Roo/           > 10 52 6F 6F 2F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022F6F6F5210, 40 bytes long.
 Data: <p^oo/   pk?q/   > 70 5E 6F 6F 2F 02 00 00 70 6B 3F 71 2F 02 00 00 
{262} normal block at 0x0000022F6F6F6050, 16 bytes long.
 Data: < loo/           > 00 6C 6F 6F 2F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022F6F6F6460, 16 bytes long.
 Data: <&#216;koo/           > D8 6B 6F 6F 2F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022F6F6F0510, 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 0x0000022F6F6F5CE0, 16 bytes long.
 Data: <&#176;koo/           > B0 6B 6F 6F 2F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022F6F6F6BB0, 992 bytes long.
 Data: <&#224;\oo/     oo/   > E0 5C 6F 6F 2F 02 00 00 10 05 6F 6F 2F 02 00 00 
{94} normal block at 0x0000022F6F6EF970, 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 0x0000022F6F6EE1B0, 16 bytes long.
 Data: < &#212;mo/           > 80 D4 6D 6F 2F 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000022F6F6DD480, 40 bytes long.
 Data: <&#176;&#225;no/   p&#249;no/   > B0 E1 6E 6F 2F 02 00 00 70 F9 6E 6F 2F 02 00 00 
{71} normal block at 0x0000022F6F6EDE40, 16 bytes long.
 Data: < &#234;&#226;&#230;&#247;           > 80 EA E2 E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022F6F6EDAD0, 16 bytes long.
 Data: <@&#233;&#226;&#230;&#247;           > 40 E9 E2 E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022F6F6EDA30, 16 bytes long.
 Data: <&#248;W&#223;&#230;&#247;           > F8 57 DF E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022F6F6ED490, 16 bytes long.
 Data: <&#216;W&#223;&#230;&#247;           > D8 57 DF E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022F6F6EE070, 16 bytes long.
 Data: <P &#223;&#230;&#247;           > 50 04 DF E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022F6F6EE390, 16 bytes long.
 Data: <0 &#223;&#230;&#247;           > 30 04 DF E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022F6F6EE340, 16 bytes long.
 Data: <&#224; &#223;&#230;&#247;           > E0 02 DF E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022F6F6ED670, 16 bytes long.
 Data: <  &#223;&#230;&#247;           > 10 04 DF E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022F6F6ED440, 16 bytes long.
 Data: <p &#223;&#230;&#247;           > 70 04 DF E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022F6F6EE200, 16 bytes long.
 Data: < &#192;&#221;&#230;&#247;           > 18 C0 DD E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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