Task 38644928

Name p38_3_A17_A08_r0_4-QUICO_ATM_OpenFF_NAGL_p38_3-5-6-RND4873_2
Workunit 31586863
Created 10 May 2026, 16:46:51 UTC
Sent 10 May 2026, 16:46:55 UTC
Report deadline 15 May 2026, 16:46:55 UTC
Received 10 May 2026, 21:48:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 506550
Run time 4 hours 38 min 30 sec
CPU time 4 hours 38 min 30 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.56 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 716.52 MB
Peak swap size 13.18 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
10:08:58 (26208): wrapper (7.9.26016): starting
10:08:58 (26208): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A08_0.pdb
QB_A17_A08_0.xml
QB_A17_A08.inpcrd
QB_A17_A08_input.yaml
QB_A17_A08.pdb
QB_A17_A08.prmtop
QB_A17_A08_sys.xml
run.bat
run.sh
10:09:01 (26208): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:09:01 (26208): 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\1\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\1\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
14:47:28 (26208): C:/Windows/system32/cmd.exe exited; CPU time 16710.015625
14:47:28 (26208): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 209066755 bytes.
Dumping objects ->
{3835320} normal block at 0x0000021C7207E740, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835309} normal block at 0x0000021C7207F000, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x0000021C7207E430, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835287} normal block at 0x0000021C703C6060, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x0000021C703C6220, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835245} normal block at 0x0000021C720C9810, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x0000021C703EB380, 155 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) : {3835231} normal block at 0x0000021C703BBF70, 8 bytes long.
 Data: <  2p    > 00 00 32 70 1C 02 00 00 
{3834583} normal block at 0x0000021C703EB700, 155 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 0x0000021C703BB5C0, 8 bytes long.
 Data: < O r    > 00 4F 15 72 1C 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000021C703C2250, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000021C703B7280, 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 0x0000021C703C7620, 16 bytes long.
 Data: < {<p            > 98 7B 3C 70 1C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021C703C7260, 16 bytes long.
 Data: <p{<p            > 70 7B 3C 70 1C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021C703BF8D0, 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 0x0000021C703C6BD0, 16 bytes long.
 Data: <H{<p            > 48 7B 3C 70 1C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021C703C7210, 16 bytes long.
 Data: < {<p            > 20 7B 3C 70 1C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021C703C71C0, 16 bytes long.
 Data: <&#248;z<p            > F8 7A 3C 70 1C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021C703C7120, 16 bytes long.
 Data: <&#208;z<p            > D0 7A 3C 70 1C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021C703C5C00, 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 0x0000021C703C7170, 16 bytes long.
 Data: <hd<p            > 68 64 3C 70 1C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021C703BF750, 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 0x0000021C703C6B80, 16 bytes long.
 Data: <@d<p            > 40 64 3C 70 1C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021C703C6EA0, 16 bytes long.
 Data: < d<p            > 18 64 3C 70 1C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021C703C7350, 16 bytes long.
 Data: <&#240;c<p            > F0 63 3C 70 1C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021C703C7800, 16 bytes long.
 Data: <&#200;c<p            > C8 63 3C 70 1C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021C703C68B0, 16 bytes long.
 Data: <&#160;c<p            > A0 63 3C 70 1C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021C703C6F90, 16 bytes long.
 Data: <xc<p            > 78 63 3C 70 1C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021C703BF150, 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 0x0000021C703C6F40, 16 bytes long.
 Data: <Pc<p            > 50 63 3C 70 1C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021C703C6350, 320 bytes long.
 Data: <@o<p    P&#241;;p    > 40 6F 3C 70 1C 02 00 00 50 F1 3B 70 1C 02 00 00 
{275} normal block at 0x0000021C703C6AE0, 16 bytes long.
 Data: <&#176;z<p            > B0 7A 3C 70 1C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021C703C7300, 16 bytes long.
 Data: < z<p            > 88 7A 3C 70 1C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021C703BF0F0, 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 0x0000021C703C7080, 16 bytes long.
 Data: <`z<p            > 60 7A 3C 70 1C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021C703BF090, 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 0x0000021C703C6A90, 16 bytes long.
 Data: <&#168;y<p            > A8 79 3C 70 1C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021C703C7580, 16 bytes long.
 Data: < y<p            > 80 79 3C 70 1C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021C703C6D60, 16 bytes long.
 Data: <Xy<p            > 58 79 3C 70 1C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021C703C70D0, 16 bytes long.
 Data: <0y<p            > 30 79 3C 70 1C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021C703C6A40, 16 bytes long.
 Data: < y<p            > 08 79 3C 70 1C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021C703C72B0, 16 bytes long.
 Data: <&#224;x<p            > E0 78 3C 70 1C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021C703C6C20, 16 bytes long.
 Data: < b<p            > 90 62 3C 70 1C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021C703C6290, 40 bytes long.
 Data: < l<p       r    > 20 6C 3C 70 1C 02 00 00 10 98 0C 72 1C 02 00 00 
{261} normal block at 0x0000021C703C7030, 16 bytes long.
 Data: <&#192;x<p            > C0 78 3C 70 1C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021C703C6B30, 16 bytes long.
 Data: < x<p            > 98 78 3C 70 1C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021C703BF2D0, 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 0x0000021C703C69F0, 16 bytes long.
 Data: <px<p            > 70 78 3C 70 1C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021C703C7870, 992 bytes long.
 Data: <&#240;i<p    &#208;&#242;;p    > F0 69 3C 70 1C 02 00 00 D0 F2 3B 70 1C 02 00 00 
{93} normal block at 0x0000021C703BFF90, 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 0x0000021C703BB570, 16 bytes long.
 Data: <&#176;a<p            > B0 61 3C 70 1C 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000021C703C61B0, 40 bytes long.
 Data: <p&#181;;p     &#255;;p    > 70 B5 3B 70 1C 02 00 00 90 FF 3B 70 1C 02 00 00 
{70} normal block at 0x0000021C703BB7A0, 16 bytes long.
 Data: < &#234; 8&#246;           > 80 EA 0C 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021C703BB520, 16 bytes long.
 Data: <@&#233; 8&#246;           > 40 E9 0C 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021C703BBDE0, 16 bytes long.
 Data: <&#248;W	8&#246;           > F8 57 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021C703BBCF0, 16 bytes long.
 Data: <&#216;W	8&#246;           > D8 57 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021C703BBD90, 16 bytes long.
 Data: <P 	8&#246;           > 50 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021C703BB2F0, 16 bytes long.
 Data: <0 	8&#246;           > 30 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021C703BB6B0, 16 bytes long.
 Data: <&#224; 	8&#246;           > E0 02 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021C703BB480, 16 bytes long.
 Data: <  	8&#246;           > 10 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021C703BBED0, 16 bytes long.
 Data: <p 	8&#246;           > 70 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021C703BBF20, 16 bytes long.
 Data: < &#192; 8&#246;           > 18 C0 07 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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