Task 38616364

Name p38_2_A27_A22_r0_4-QUICO_ATM_GAFF2_NAGL_p38_2-1-6-RND5034_0
Workunit 31568289
Created 17 Apr 2026, 20:03:45 UTC
Sent 17 Apr 2026, 20:04:20 UTC
Report deadline 22 Apr 2026, 20:04:20 UTC
Received 18 Apr 2026, 12:32:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651977
Run time 4 hours 4 min 38 sec
CPU time 3 hours 55 min 4 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 84,050.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 723.84 MB
Peak swap size 13.19 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
10:00:20 (17464): wrapper (7.9.26016): starting
10:00:20 (17464): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A22_0.pdb
QB_A27_A22_0.xml
QB_A27_A22.inpcrd
QB_A27_A22_input.yaml
QB_A27_A22.pdb
QB_A27_A22.prmtop
QB_A27_A22_sys.xml
run.bat
run.sh
10:00:22 (17464): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:00:22 (17464): 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:\BOINC\004\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:\BOINC\004\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
14:31:45 (17464): C:/Windows/system32/cmd.exe exited; CPU time 14104.015625
14:31:45 (17464): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 502107927 bytes.
Dumping objects ->
{3835245} normal block at 0x000002D252BB79D0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835234} normal block at 0x000002D2548F6C40, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835223} normal block at 0x000002D2548F6BE0, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835212} normal block at 0x000002D2548F5CE0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835201} normal block at 0x000002D2548F5EC0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835170} normal block at 0x000002D252BB7C00, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835159} normal block at 0x000002D252C012C0, 140 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) : {3835156} normal block at 0x000002D252BAEC80, 8 bytes long.
 Data: <  &#182;R&#210;   > 00 00 B6 52 D2 02 00 00 
{3834543} normal block at 0x000002D252C016D0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833941} normal block at 0x000002D252BAF1D0, 8 bytes long.
 Data: <0&#227;&#185;R&#210;   > 30 E3 B9 52 D2 02 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x000002D252BA21D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002D252BA33A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x000002D252BB6E90, 16 bytes long.
 Data: <8w&#187;R&#210;           > 38 77 BB 52 D2 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002D252BB63A0, 16 bytes long.
 Data: < w&#187;R&#210;           > 10 77 BB 52 D2 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002D252BB2410, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{283} normal block at 0x000002D252BB6440, 16 bytes long.
 Data: <&#232;v&#187;R&#210;           > E8 76 BB 52 D2 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002D252BB6DA0, 16 bytes long.
 Data: <&#192;v&#187;R&#210;           > C0 76 BB 52 D2 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002D252BB6D50, 16 bytes long.
 Data: < v&#187;R&#210;           > 98 76 BB 52 D2 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002D252BB6D00, 16 bytes long.
 Data: <pv&#187;R&#210;           > 70 76 BB 52 D2 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002D252BB78F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{278} normal block at 0x000002D252BB6F80, 16 bytes long.
 Data: <  &#187;R&#210;           > 18 1B BB 52 D2 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002D252BB2230, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x000002D252BB65D0, 16 bytes long.
 Data: <&#240; &#187;R&#210;           > F0 1A BB 52 D2 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002D252BB6C60, 16 bytes long.
 Data: <&#200; &#187;R&#210;           > C8 1A BB 52 D2 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002D252BB6710, 16 bytes long.
 Data: <&#160; &#187;R&#210;           > A0 1A BB 52 D2 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002D252BB6C10, 16 bytes long.
 Data: <x &#187;R&#210;           > 78 1A BB 52 D2 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002D252BB68F0, 16 bytes long.
 Data: <P &#187;R&#210;           > 50 1A BB 52 D2 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002D252BB66C0, 16 bytes long.
 Data: <( &#187;R&#210;           > 28 1A BB 52 D2 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002D252BB22F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x000002D252BB6CB0, 16 bytes long.
 Data: <  &#187;R&#210;           > 00 1A BB 52 D2 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002D252BB1A00, 320 bytes long.
 Data: <&#176;l&#187;R&#210;   &#240;"&#187;R&#210;   > B0 6C BB 52 D2 02 00 00 F0 22 BB 52 D2 02 00 00 
{266} normal block at 0x000002D252BB6300, 16 bytes long.
 Data: <Pv&#187;R&#210;           > 50 76 BB 52 D2 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002D252BB6BC0, 16 bytes long.
 Data: <(v&#187;R&#210;           > 28 76 BB 52 D2 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002D252BB27D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x000002D252BB6AD0, 16 bytes long.
 Data: < v&#187;R&#210;           > 00 76 BB 52 D2 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002D252BB2170, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x000002D252BB6760, 16 bytes long.
 Data: <Hu&#187;R&#210;           > 48 75 BB 52 D2 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002D252BB68A0, 16 bytes long.
 Data: < u&#187;R&#210;           > 20 75 BB 52 D2 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002D252BB6B70, 16 bytes long.
 Data: <&#248;t&#187;R&#210;           > F8 74 BB 52 D2 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002D252BB63F0, 16 bytes long.
 Data: <&#208;t&#187;R&#210;           > D0 74 BB 52 D2 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002D252BB6990, 16 bytes long.
 Data: <&#168;t&#187;R&#210;           > A8 74 BB 52 D2 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002D252BB6940, 16 bytes long.
 Data: < t&#187;R&#210;           > 80 74 BB 52 D2 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002D252BB70C0, 16 bytes long.
 Data: <@`&#187;R&#210;           > 40 60 BB 52 D2 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002D252BB6040, 40 bytes long.
 Data: <&#192;p&#187;R&#210;    |&#187;R&#210;   > C0 70 BB 52 D2 02 00 00 00 7C BB 52 D2 02 00 00 
{252} normal block at 0x000002D252BB6EE0, 16 bytes long.
 Data: <`t&#187;R&#210;           > 60 74 BB 52 D2 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000002D252BB6580, 16 bytes long.
 Data: <8t&#187;R&#210;           > 38 74 BB 52 D2 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000002D252BB2650, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x000002D252BB6850, 16 bytes long.
 Data: < t&#187;R&#210;           > 10 74 BB 52 D2 02 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x000002D252BB7410, 992 bytes long.
 Data: <Ph&#187;R&#210;   P&&#187;R&#210;   > 50 68 BB 52 D2 02 00 00 50 26 BB 52 D2 02 00 00 
{84} normal block at 0x000002D252BB2770, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x000002D252BAE6E0, 16 bytes long.
 Data: < &#223;&#185;R&#210;           > 80 DF B9 52 D2 02 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000002D252B9DF80, 40 bytes long.
 Data: <&#224;&#230;&#186;R&#210;   p'&#187;R&#210;   > E0 E6 BA 52 D2 02 00 00 70 27 BB 52 D2 02 00 00 
{61} normal block at 0x000002D252BAE550, 16 bytes long.
 Data: < &#234;&#164;&#209;&#247;           > 80 EA A4 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002D252BAF0E0, 16 bytes long.
 Data: <@&#233;&#164;&#209;&#247;           > 40 E9 A4 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002D252BAEFA0, 16 bytes long.
 Data: <&#248;W&#161;&#209;&#247;           > F8 57 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002D252BAE780, 16 bytes long.
 Data: <&#216;W&#161;&#209;&#247;           > D8 57 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002D252BAE910, 16 bytes long.
 Data: <P &#161;&#209;&#247;           > 50 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002D252BAE460, 16 bytes long.
 Data: <0 &#161;&#209;&#247;           > 30 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002D252BAED70, 16 bytes long.
 Data: <&#224; &#161;&#209;&#247;           > E0 02 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002D252BAF090, 16 bytes long.
 Data: <  &#161;&#209;&#247;           > 10 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000002D252BAEC30, 16 bytes long.
 Data: <p &#161;&#209;&#247;           > 70 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000002D252BAF270, 16 bytes long.
 Data: < &#192;&#159;&#209;&#247;           > 18 C0 9F D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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