Task 38610771

Name p38_A27_A32_r0_4-QUICO_ATM_OpenFF_p38-1-6-RND3351_1
Workunit 31563601
Created 15 Apr 2026, 12:56:43 UTC
Sent 15 Apr 2026, 12:56:45 UTC
Report deadline 20 Apr 2026, 12:56:45 UTC
Received 15 Apr 2026, 21:24:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 622645
Run time 3 hours 22 min 47 sec
CPU time 3 hours 22 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 46,098.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 721.80 MB
Peak swap size 6.97 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:03:45 (36848): wrapper (7.9.26016): starting
20:03:45 (36848): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A32_0.pdb
QB_A27_A32_0.xml
QB_A27_A32.inpcrd
QB_A27_A32_input.yaml
QB_A27_A32.pdb
QB_A27_A32.prmtop
QB_A27_A32_sys.xml
run.bat
run.sh
20:03:46 (36848): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:03:46 (36848): 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\2\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\2\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
23:23:35 (36848): C:/Windows/system32/cmd.exe exited; CPU time 12167.375000
23:23:35 (36848): 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: 215589557 bytes.
Dumping objects ->
{3835275} normal block at 0x0000020C430A74E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835264} normal block at 0x0000020C430A7400, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x0000020C41334CD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835242} normal block at 0x0000020C41334C60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x0000020C41334BF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835200} normal block at 0x0000020C43057AD0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835189} normal block at 0x0000020C4306EEC0, 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) : {3835186} normal block at 0x0000020C4132D4D0, 8 bytes long.
 Data: <   A    > 00 00 98 41 0C 02 00 00 
{3834568} normal block at 0x0000020C4306E890, 102 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 0x0000020C4132D340, 8 bytes long.
 Data: < &#217;1A    > 10 D9 31 41 0C 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000020C41322130, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020C4131EC80, 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 0x0000020C413362B0, 16 bytes long.
 Data: < j3A            > 08 6A 33 41 0C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020C413363A0, 16 bytes long.
 Data: <&#224;i3A            > E0 69 33 41 0C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020C41331A30, 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 0x0000020C41335B30, 16 bytes long.
 Data: <&#184;i3A            > B8 69 33 41 0C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020C41336580, 16 bytes long.
 Data: < i3A            > 90 69 33 41 0C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020C41335EF0, 16 bytes long.
 Data: <hi3A            > 68 69 33 41 0C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020C413360D0, 16 bytes long.
 Data: <@i3A            > 40 69 33 41 0C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020C41334F00, 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 0x0000020C41335EA0, 16 bytes long.
 Data: <( 3A            > 28 0B 33 41 0C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020C413318B0, 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 0x0000020C41335B80, 16 bytes long.
 Data: <  3A            > 00 0B 33 41 0C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020C41335AE0, 16 bytes long.
 Data: <&#216; 3A            > D8 0A 33 41 0C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020C41335A90, 16 bytes long.
 Data: <&#176; 3A            > B0 0A 33 41 0C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020C41335900, 16 bytes long.
 Data: <  3A            > 88 0A 33 41 0C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020C41336170, 16 bytes long.
 Data: <` 3A            > 60 0A 33 41 0C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020C413357C0, 16 bytes long.
 Data: <8 3A            > 38 0A 33 41 0C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020C413310D0, 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 0x0000020C413359F0, 16 bytes long.
 Data: <  3A            > 10 0A 33 41 0C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020C41330A10, 320 bytes long.
 Data: <&#240;Y3A    &#208; 3A    > F0 59 33 41 0C 02 00 00 D0 10 33 41 0C 02 00 00 
{275} normal block at 0x0000020C41335D60, 16 bytes long.
 Data: < i3A            > 20 69 33 41 0C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020C41335E50, 16 bytes long.
 Data: <&#248;h3A            > F8 68 33 41 0C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020C41331430, 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 0x0000020C413359A0, 16 bytes long.
 Data: <&#208;h3A            > D0 68 33 41 0C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020C41331730, 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 0x0000020C413358B0, 16 bytes long.
 Data: < h3A            > 18 68 33 41 0C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020C41336440, 16 bytes long.
 Data: <&#240;g3A            > F0 67 33 41 0C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020C41335D10, 16 bytes long.
 Data: <&#200;g3A            > C8 67 33 41 0C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020C41335E00, 16 bytes long.
 Data: <&#160;g3A            > A0 67 33 41 0C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020C41335FE0, 16 bytes long.
 Data: <xg3A            > 78 67 33 41 0C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020C413365D0, 16 bytes long.
 Data: <Pg3A            > 50 67 33 41 0C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020C41335950, 16 bytes long.
 Data: <&#176;M3A            > B0 4D 33 41 0C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020C41334DB0, 40 bytes long.
 Data: <PY3A    &#208;z C    > 50 59 33 41 0C 02 00 00 D0 7A 05 43 0C 02 00 00 
{261} normal block at 0x0000020C41335CC0, 16 bytes long.
 Data: <0g3A            > 30 67 33 41 0C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020C41336670, 16 bytes long.
 Data: < g3A            > 08 67 33 41 0C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020C41330E90, 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 0x0000020C41335A40, 16 bytes long.
 Data: <&#224;f3A            > E0 66 33 41 0C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020C413366E0, 992 bytes long.
 Data: <@Z3A      3A    > 40 5A 33 41 0C 02 00 00 90 0E 33 41 0C 02 00 00 
{93} normal block at 0x0000020C413312B0, 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 0x0000020C4132DBB0, 16 bytes long.
 Data: <@&#255;1A            > 40 FF 31 41 0C 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000020C4131FF40, 40 bytes long.
 Data: <&#176;&#219;2A    &#176; 3A    > B0 DB 32 41 0C 02 00 00 B0 12 33 41 0C 02 00 00 
{70} normal block at 0x0000020C4132D9D0, 16 bytes long.
 Data: < &#234;l&#175;&#247;           > 80 EA 6C AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020C4132DED0, 16 bytes long.
 Data: <@&#233;l&#175;&#247;           > 40 E9 6C AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020C4132DE80, 16 bytes long.
 Data: <&#248;Wi&#175;&#247;           > F8 57 69 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020C4132D480, 16 bytes long.
 Data: <&#216;Wi&#175;&#247;           > D8 57 69 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020C4132DE30, 16 bytes long.
 Data: <P i&#175;&#247;           > 50 04 69 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020C4132D980, 16 bytes long.
 Data: <0 i&#175;&#247;           > 30 04 69 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020C4132D070, 16 bytes long.
 Data: <&#224; i&#175;&#247;           > E0 02 69 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020C4132DD90, 16 bytes long.
 Data: <  i&#175;&#247;           > 10 04 69 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020C4132D0C0, 16 bytes long.
 Data: <p i&#175;&#247;           > 70 04 69 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020C4132D390, 16 bytes long.
 Data: < &#192;g&#175;&#247;           > 18 C0 67 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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