Task 38617318

Name p38_2_A02_A08_r0_5-QUICO_ATM_GAFF2_NAGL_p38_2-2-6-RND3966_0
Workunit 31569009
Created 18 Apr 2026, 3:24:14 UTC
Sent 18 Apr 2026, 3:24:23 UTC
Report deadline 23 Apr 2026, 3:24:23 UTC
Received 19 Apr 2026, 7:55:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 645421
Run time 1 days 4 hours 30 min 31 sec
CPU time 1 days 4 hours 17 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 1,392.78 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 670.26 MB
Peak swap size 5.17 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:24:59 (15928): wrapper (7.9.26016): starting
20:24:59 (15928): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A08_0.pdb
QB_A02_A08_0.xml
QB_A02_A08.inpcrd
QB_A02_A08_input.yaml
QB_A02_A08.pdb
QB_A02_A08.prmtop
QB_A02_A08_sys.xml
run.bat
run.sh
20:25:01 (15928): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:25:01 (15928): 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\12\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\12\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
00:54:12 (15928): C:/Windows/system32/cmd.exe exited; CPU time 101849.171875
00:54:12 (15928): 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: 1651148671 bytes.
Dumping objects ->
{3835201} normal block at 0x000002714EC3C7A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835190} normal block at 0x000002714D0646F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835179} normal block at 0x000002714D064840, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835168} normal block at 0x000002714D064680, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835157} normal block at 0x000002714D064A00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835126} normal block at 0x000002714EC86D80, 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) : {3835113} normal block at 0x000002714D05D080, 8 bytes long.
 Data: <  BMq   > 00 00 42 4D 71 02 00 00 
{3833961} normal block at 0x000002714D05DDF0, 8 bytes long.
 Data: < &#214; Mq   > 10 D6 04 4D 71 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002714D050B40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002714D051C10, 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 0x000002714D065790, 16 bytes long.
 Data: <xe Mq           > 78 65 06 4D 71 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002714D065A10, 16 bytes long.
 Data: <Pe Mq           > 50 65 06 4D 71 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002714D060980, 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 0x000002714D065B50, 16 bytes long.
 Data: <(e Mq           > 28 65 06 4D 71 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002714D065560, 16 bytes long.
 Data: < e Mq           > 00 65 06 4D 71 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002714D0653D0, 16 bytes long.
 Data: <&#216;d Mq           > D8 64 06 4D 71 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002714D065D80, 16 bytes long.
 Data: <&#176;d Mq           > B0 64 06 4D 71 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002714D0648B0, 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 0x000002714D065B00, 16 bytes long.
 Data: <h&#241; Mq           > 68 F1 04 4D 71 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002714D0613A0, 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 0x000002714D065DD0, 16 bytes long.
 Data: <@&#241; Mq           > 40 F1 04 4D 71 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002714D0656A0, 16 bytes long.
 Data: < &#241; Mq           > 18 F1 04 4D 71 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002714D0659C0, 16 bytes long.
 Data: <&#240;&#240; Mq           > F0 F0 04 4D 71 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002714D065F60, 16 bytes long.
 Data: <&#200;&#240; Mq           > C8 F0 04 4D 71 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002714D065AB0, 16 bytes long.
 Data: <&#160;&#240; Mq           > A0 F0 04 4D 71 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002714D065920, 16 bytes long.
 Data: <x&#240; Mq           > 78 F0 04 4D 71 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002714D060C20, 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 0x000002714D0660A0, 16 bytes long.
 Data: <P&#240; Mq           > 50 F0 04 4D 71 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002714D04F050, 320 bytes long.
 Data: <&#160;` Mq      Mq   > A0 60 06 4D 71 02 00 00 20 0C 06 4D 71 02 00 00 
{276} normal block at 0x000002714D065F10, 16 bytes long.
 Data: < d Mq           > 90 64 06 4D 71 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002714D065510, 16 bytes long.
 Data: <hd Mq           > 68 64 06 4D 71 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002714D060E00, 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 0x000002714D0658D0, 16 bytes long.
 Data: <@d Mq           > 40 64 06 4D 71 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002714D060BC0, 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 0x000002714D065D30, 16 bytes long.
 Data: < c Mq           > 88 63 06 4D 71 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002714D065740, 16 bytes long.
 Data: <`c Mq           > 60 63 06 4D 71 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002714D065BF0, 16 bytes long.
 Data: <8c Mq           > 38 63 06 4D 71 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002714D065470, 16 bytes long.
 Data: < c Mq           > 10 63 06 4D 71 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002714D0654C0, 16 bytes long.
 Data: <&#232;b Mq           > E8 62 06 4D 71 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002714D065650, 16 bytes long.
 Data: <&#192;b Mq           > C0 62 06 4D 71 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002714D065C90, 16 bytes long.
 Data: <&#192;K Mq           > C0 4B 06 4D 71 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002714D064BC0, 40 bytes long.
 Data: < \ Mq    m&#200;Nq   > 90 5C 06 4D 71 02 00 00 80 6D C8 4E 71 02 00 00 
{262} normal block at 0x000002714D066000, 16 bytes long.
 Data: <&#160;b Mq           > A0 62 06 4D 71 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002714D066190, 16 bytes long.
 Data: <xb Mq           > 78 62 06 4D 71 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002714D060B60, 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 0x000002714D065E20, 16 bytes long.
 Data: <Pb Mq           > 50 62 06 4D 71 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002714D066250, 992 bytes long.
 Data: < ^ Mq   `  Mq   > 20 5E 06 4D 71 02 00 00 60 0B 06 4D 71 02 00 00 
{94} normal block at 0x000002714D060D40, 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 0x000002714D05DDA0, 16 bytes long.
 Data: <P&#237; Mq           > 50 ED 04 4D 71 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002714D04ED50, 40 bytes long.
 Data: <&#160;&#221; Mq   @  Mq   > A0 DD 05 4D 71 02 00 00 40 0D 06 4D 71 02 00 00 
{71} normal block at 0x000002714D05D3F0, 16 bytes long.
 Data: < &#234;&#207;&#203;&#246;           > 80 EA CF CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002714D05CF90, 16 bytes long.
 Data: <@&#233;&#207;&#203;&#246;           > 40 E9 CF CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002714D05D3A0, 16 bytes long.
 Data: <&#248;W&#204;&#203;&#246;           > F8 57 CC CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002714D05D1C0, 16 bytes long.
 Data: <&#216;W&#204;&#203;&#246;           > D8 57 CC CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002714D05DB70, 16 bytes long.
 Data: <P &#204;&#203;&#246;           > 50 04 CC CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002714D05DC60, 16 bytes long.
 Data: <0 &#204;&#203;&#246;           > 30 04 CC CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002714D05D620, 16 bytes long.
 Data: <&#224; &#204;&#203;&#246;           > E0 02 CC CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002714D05DAD0, 16 bytes long.
 Data: <  &#204;&#203;&#246;           > 10 04 CC CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002714D05CFE0, 16 bytes long.
 Data: <p &#204;&#203;&#246;           > 70 04 CC CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002714D05D440, 16 bytes long.
 Data: < &#192;&#202;&#203;&#246;           > 18 C0 CA CB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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