Task 38619571

Name p38_2_A17_A08_r0_5-QUICO_ATM_GAFF2_NAGL_p38_2-3-6-RND2626_0
Workunit 31570916
Created 18 Apr 2026, 23:38:33 UTC
Sent 18 Apr 2026, 23:38:38 UTC
Report deadline 23 Apr 2026, 23:38:38 UTC
Received 19 Apr 2026, 5:09:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647893
Run time 5 hours 30 min 9 sec
CPU time 5 hours 21 min 2 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,119.78 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 653.88 MB
Peak swap size 11.36 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:39:36 (2300): wrapper (7.9.26016): starting
19:39:36 (2300): 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
19:39:37 (2300): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:39:37 (2300): 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
01:08:54 (2300): C:/Windows/system32/cmd.exe exited; CPU time 19262.484375
01:08:54 (2300): 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: 355668529 bytes.
Dumping objects ->
{3835245} normal block at 0x000001E96DF2FC70, 48 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 0x000001E96DF30140, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x000001E96DF307D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835212} normal block at 0x000001E96DF30220, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835201} normal block at 0x000001E96C210170, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835170} normal block at 0x000001E96DFA6500, 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) : {3835157} normal block at 0x000001E96C20D110, 8 bytes long.
 Data: <   l&#233;   > 00 00 1B 6C E9 01 00 00 
{3833959} normal block at 0x000001E96C20D8E0, 8 bytes long.
 Data: <&#176;H n&#233;   > B0 48 00 6E E9 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001E96C201590, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E96C2023B0, 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 0x000001E96C215770, 16 bytes long.
 Data: <Xg!l&#233;           > 58 67 21 6C E9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E96C2159F0, 16 bytes long.
 Data: <0g!l&#233;           > 30 67 21 6C E9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E96C211330, 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 0x000001E96C216210, 16 bytes long.
 Data: < g!l&#233;           > 08 67 21 6C E9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E96C215B80, 16 bytes long.
 Data: <&#224;f!l&#233;           > E0 66 21 6C E9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E96C216120, 16 bytes long.
 Data: <&#184;f!l&#233;           > B8 66 21 6C E9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E96C215590, 16 bytes long.
 Data: < f!l&#233;           > 90 66 21 6C E9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E96C210330, 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 0x000001E96C216080, 16 bytes long.
 Data: < &#180; l&#233;           > 18 B4 1F 6C E9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E96C210D90, 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 0x000001E96C215A90, 16 bytes long.
 Data: <&#240;&#179; l&#233;           > F0 B3 1F 6C E9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E96C2159A0, 16 bytes long.
 Data: <&#200;&#179; l&#233;           > C8 B3 1F 6C E9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E96C215B30, 16 bytes long.
 Data: <&#160;&#179; l&#233;           > A0 B3 1F 6C E9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E96C215720, 16 bytes long.
 Data: <x&#179; l&#233;           > 78 B3 1F 6C E9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E96C2161C0, 16 bytes long.
 Data: <P&#179; l&#233;           > 50 B3 1F 6C E9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E96C216030, 16 bytes long.
 Data: <(&#179; l&#233;           > 28 B3 1F 6C E9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E96C210AF0, 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 0x000001E96C215F40, 16 bytes long.
 Data: < &#179; l&#233;           > 00 B3 1F 6C E9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E96C1FB300, 320 bytes long.
 Data: <@_!l&#233;   &#240; !l&#233;   > 40 5F 21 6C E9 01 00 00 F0 0A 21 6C E9 01 00 00 
{275} normal block at 0x000001E96C2154A0, 16 bytes long.
 Data: <pf!l&#233;           > 70 66 21 6C E9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E96C215360, 16 bytes long.
 Data: <Hf!l&#233;           > 48 66 21 6C E9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E96C211690, 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 0x000001E96C215E50, 16 bytes long.
 Data: < f!l&#233;           > 20 66 21 6C E9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E96C211390, 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 0x000001E96C2156D0, 16 bytes long.
 Data: <he!l&#233;           > 68 65 21 6C E9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E96C215630, 16 bytes long.
 Data: <@e!l&#233;           > 40 65 21 6C E9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E96C215AE0, 16 bytes long.
 Data: < e!l&#233;           > 18 65 21 6C E9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E96C215680, 16 bytes long.
 Data: <&#240;d!l&#233;           > F0 64 21 6C E9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E96C216170, 16 bytes long.
 Data: <&#200;d!l&#233;           > C8 64 21 6C E9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E96C215EA0, 16 bytes long.
 Data: <&#160;d!l&#233;           > A0 64 21 6C E9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E96C215DB0, 16 bytes long.
 Data: <&#224; !l&#233;           > E0 01 21 6C E9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E96C2101E0, 40 bytes long.
 Data: <&#176;]!l&#233;    e&#250;m&#233;   > B0 5D 21 6C E9 01 00 00 00 65 FA 6D E9 01 00 00 
{261} normal block at 0x000001E96C215310, 16 bytes long.
 Data: < d!l&#233;           > 80 64 21 6C E9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E96C215EF0, 16 bytes long.
 Data: <Xd!l&#233;           > 58 64 21 6C E9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E96C211570, 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 0x000001E96C215CC0, 16 bytes long.
 Data: <0d!l&#233;           > 30 64 21 6C E9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E96C216430, 992 bytes long.
 Data: <&#192;\!l&#233;   p !l&#233;   > C0 5C 21 6C E9 01 00 00 70 15 21 6C E9 01 00 00 
{93} normal block at 0x000001E96C211150, 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 0x000001E96C20DCF0, 16 bytes long.
 Data: <&#208; !l&#233;           > D0 05 21 6C E9 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001E96C2105D0, 40 bytes long.
 Data: <&#240;&#220; l&#233;   P !l&#233;   > F0 DC 20 6C E9 01 00 00 50 11 21 6C E9 01 00 00 
{70} normal block at 0x000001E96C20D200, 16 bytes long.
 Data: < &#234;&#156;N&#247;           > 80 EA 9C 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E96C20D1B0, 16 bytes long.
 Data: <@&#233;&#156;N&#247;           > 40 E9 9C 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E96C20DA70, 16 bytes long.
 Data: <&#248;W N&#247;           > F8 57 99 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E96C20D890, 16 bytes long.
 Data: <&#216;W N&#247;           > D8 57 99 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E96C20DAC0, 16 bytes long.
 Data: <P  N&#247;           > 50 04 99 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E96C20DCA0, 16 bytes long.
 Data: <0  N&#247;           > 30 04 99 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E96C20CFD0, 16 bytes long.
 Data: <&#224;  N&#247;           > E0 02 99 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E96C20D430, 16 bytes long.
 Data: <   N&#247;           > 10 04 99 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E96C20D840, 16 bytes long.
 Data: <p  N&#247;           > 70 04 99 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E96C20DA20, 16 bytes long.
 Data: < &#192;&#151;N&#247;           > 18 C0 97 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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