Task 38613241

Name hif2a_A27_A05_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-2-6-RND4788_1
Workunit 31565752
Created 16 Apr 2026, 17:35:16 UTC
Sent 16 Apr 2026, 17:35:19 UTC
Report deadline 21 Apr 2026, 17:35:19 UTC
Received 16 Apr 2026, 20:59:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638382
Run time 3 hours 18 min 42 sec
CPU time 3 hours 2 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,383.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 417.81 MB
Peak swap size 4.89 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:41:54 (10204): wrapper (7.9.26016): starting
12:41:54 (10204): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A05_0.pdb
QB_A27_A05_0.xml
QB_A27_A05.inpcrd
QB_A27_A05_input.yaml
QB_A27_A05.pdb
QB_A27_A05.prmtop
QB_A27_A05_sys.xml
run.bat
run.sh
12:41:55 (10204): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:41:55 (10204): 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
15:59:14 (10204): C:/Windows/system32/cmd.exe exited; CPU time 10972.109375
15:59:14 (10204): 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: 166861433 bytes.
Dumping objects ->
{3835248} normal block at 0x000001EC76D85480, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835237} normal block at 0x000001EC76D853A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x000001EC76D85AA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835215} normal block at 0x000001EC76D855D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x000001EC76D85A30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835173} normal block at 0x000001EC789FA480, 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) : {3835160} normal block at 0x000001EC76D7DF90, 8 bytes long.
 Data: <   w&#236;   > 00 00 1B 77 EC 01 00 00 
{3833953} normal block at 0x000001EC76D7E6C0, 8 bytes long.
 Data: <@&#220;&#214;v&#236;   > 40 DC D6 76 EC 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001EC76D718F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EC76D72000, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001EC76D86960, 16 bytes long.
 Data: < r&#216;v&#236;           > 98 72 D8 76 EC 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001EC76D86DC0, 16 bytes long.
 Data: <pr&#216;v&#236;           > 70 72 D8 76 EC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EC76D80770, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001EC76D868C0, 16 bytes long.
 Data: <Hr&#216;v&#236;           > 48 72 D8 76 EC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EC76D86050, 16 bytes long.
 Data: < r&#216;v&#236;           > 20 72 D8 76 EC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EC76D86870, 16 bytes long.
 Data: <&#248;q&#216;v&#236;           > F8 71 D8 76 EC 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EC76D860F0, 16 bytes long.
 Data: <&#208;q&#216;v&#236;           > D0 71 D8 76 EC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EC76D858E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001EC76D86C30, 16 bytes long.
 Data: < &#247;&#214;v&#236;           > 98 F7 D6 76 EC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EC76D7FED0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001EC76D86D70, 16 bytes long.
 Data: <p&#247;&#214;v&#236;           > 70 F7 D6 76 EC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EC76D867D0, 16 bytes long.
 Data: <H&#247;&#214;v&#236;           > 48 F7 D6 76 EC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EC76D864B0, 16 bytes long.
 Data: < &#247;&#214;v&#236;           > 20 F7 D6 76 EC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EC76D86140, 16 bytes long.
 Data: <&#248;&#246;&#214;v&#236;           > F8 F6 D6 76 EC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EC76D86780, 16 bytes long.
 Data: <&#208;&#246;&#214;v&#236;           > D0 F6 D6 76 EC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EC76D86B40, 16 bytes long.
 Data: <&#168;&#246;&#214;v&#236;           > A8 F6 D6 76 EC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EC76D80230, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001EC76D860A0, 16 bytes long.
 Data: < &#246;&#214;v&#236;           > 80 F6 D6 76 EC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EC76D6F680, 320 bytes long.
 Data: <&#160;`&#216;v&#236;   0 &#216;v&#236;   > A0 60 D8 76 EC 01 00 00 30 02 D8 76 EC 01 00 00 
{272} normal block at 0x000001EC76D86550, 16 bytes long.
 Data: <&#176;q&#216;v&#236;           > B0 71 D8 76 EC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EC76D86BE0, 16 bytes long.
 Data: < q&#216;v&#236;           > 88 71 D8 76 EC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EC76D80710, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001EC76D86AF0, 16 bytes long.
 Data: <`q&#216;v&#236;           > 60 71 D8 76 EC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EC76D801D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001EC76D86F00, 16 bytes long.
 Data: <&#168;p&#216;v&#236;           > A8 70 D8 76 EC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EC76D86190, 16 bytes long.
 Data: < p&#216;v&#236;           > 80 70 D8 76 EC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EC76D86AA0, 16 bytes long.
 Data: <Xp&#216;v&#236;           > 58 70 D8 76 EC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EC76D86910, 16 bytes long.
 Data: <0p&#216;v&#236;           > 30 70 D8 76 EC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EC76D861E0, 16 bytes long.
 Data: < p&#216;v&#236;           > 08 70 D8 76 EC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EC76D86230, 16 bytes long.
 Data: <&#224;o&#216;v&#236;           > E0 6F D8 76 EC 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001EC76D86B90, 16 bytes long.
 Data: < W&#216;v&#236;           > 20 57 D8 76 EC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EC76D85720, 40 bytes long.
 Data: < k&#216;v&#236;    &#164;&#159;x&#236;   > 90 6B D8 76 EC 01 00 00 80 A4 9F 78 EC 01 00 00 
{258} normal block at 0x000001EC76D86D20, 16 bytes long.
 Data: <&#192;o&#216;v&#236;           > C0 6F D8 76 EC 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001EC76D869B0, 16 bytes long.
 Data: < o&#216;v&#236;           > 98 6F D8 76 EC 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001EC76D7FAB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001EC76D86000, 16 bytes long.
 Data: <po&#216;v&#236;           > 70 6F D8 76 EC 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001EC76D86F70, 992 bytes long.
 Data: < `&#216;v&#236;   &#176;&#250;&#215;v&#236;   > 00 60 D8 76 EC 01 00 00 B0 FA D7 76 EC 01 00 00 
{90} normal block at 0x000001EC76D7FF90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001EC76D7E440, 16 bytes long.
 Data: <p &#216;v&#236;           > 70 17 D8 76 EC 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001EC76D81770, 40 bytes long.
 Data: <@&#228;&#215;v&#236;    &#255;&#215;v&#236;   > 40 E4 D7 76 EC 01 00 00 90 FF D7 76 EC 01 00 00 
{67} normal block at 0x000001EC76D7D950, 16 bytes long.
 Data: < &#234; &#235;&#246;           > 80 EA 8F EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EC76D7D810, 16 bytes long.
 Data: <@&#233; &#235;&#246;           > 40 E9 8F EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EC76D7E3F0, 16 bytes long.
 Data: <&#248;W&#140;&#235;&#246;           > F8 57 8C EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EC76D7E3A0, 16 bytes long.
 Data: <&#216;W&#140;&#235;&#246;           > D8 57 8C EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EC76D7E170, 16 bytes long.
 Data: <P &#140;&#235;&#246;           > 50 04 8C EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EC76D7E580, 16 bytes long.
 Data: <0 &#140;&#235;&#246;           > 30 04 8C EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EC76D7E710, 16 bytes long.
 Data: <&#224; &#140;&#235;&#246;           > E0 02 8C EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EC76D7E350, 16 bytes long.
 Data: <  &#140;&#235;&#246;           > 10 04 8C EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001EC76D7E120, 16 bytes long.
 Data: <p &#140;&#235;&#246;           > 70 04 8C EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001EC76D7DBD0, 16 bytes long.
 Data: < &#192;&#138;&#235;&#246;           > 18 C0 8A EB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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