Task 38612316

Name hif2a_A34_A04_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-5-6-RND3636_0
Workunit 31564939
Created 16 Apr 2026, 5:39:36 UTC
Sent 16 Apr 2026, 5:39:41 UTC
Report deadline 21 Apr 2026, 5:39:41 UTC
Received 16 Apr 2026, 21:46:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651921
Run time 4 hours 2 min 22 sec
CPU time 4 hours 0 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,189.48 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 514.21 MB
Peak swap size 12.65 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
19:44:09 (32400): wrapper (7.9.26016): starting
19:44:09 (32400): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A04_0.pdb
QB_A34_A04_0.xml
QB_A34_A04.inpcrd
QB_A34_A04_input.yaml
QB_A34_A04.pdb
QB_A34_A04.prmtop
QB_A34_A04_sys.xml
run.bat
run.sh
19:44:10 (32400): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:44:10 (32400): 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\005\slots\1\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\005\slots\1\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
23:45:54 (32400): C:/Windows/system32/cmd.exe exited; CPU time 14438.890625
23:45:54 (32400): 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: 458437331 bytes.
Dumping objects ->
{3835538} normal block at 0x000001E54F876A70, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835527} normal block at 0x000001E551761880, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835516} normal block at 0x000001E551761B20, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835505} normal block at 0x000001E5517615E0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835494} normal block at 0x000001E551761AC0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835463} normal block at 0x000001E54F876B50, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835452} normal block at 0x000001E54F8C2730, 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) : {3835449} normal block at 0x000001E54F86CB90, 8 bytes long.
 Data: <  &#217;O&#229;   > 00 00 D9 4F E5 01 00 00 
{3834673} normal block at 0x000001E54F8C4130, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000001E54F86D4F0, 8 bytes long.
 Data: <0&#173;vQ&#229;   > 30 AD 76 51 E5 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001E54F862240, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E54F85EC20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001E54F8773E0, 16 bytes long.
 Data: <x &#135;O&#229;           > 78 81 87 4F E5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E54F877C50, 16 bytes long.
 Data: <P &#135;O&#229;           > 50 81 87 4F E5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E54F870C30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001E54F877660, 16 bytes long.
 Data: <( &#135;O&#229;           > 28 81 87 4F E5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E54F877840, 16 bytes long.
 Data: <  &#135;O&#229;           > 00 81 87 4F E5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E54F877610, 16 bytes long.
 Data: <&#216; &#135;O&#229;           > D8 80 87 4F E5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E54F877B10, 16 bytes long.
 Data: <&#176; &#135;O&#229;           > B0 80 87 4F E5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E54F876CA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001E54F877480, 16 bytes long.
 Data: <H &#134;O&#229;           > 48 13 86 4F E5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E54F870E70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001E54F877390, 16 bytes long.
 Data: <  &#134;O&#229;           > 20 13 86 4F E5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E54F876FD0, 16 bytes long.
 Data: <&#248; &#134;O&#229;           > F8 12 86 4F E5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E54F877980, 16 bytes long.
 Data: <&#208; &#134;O&#229;           > D0 12 86 4F E5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E54F877BB0, 16 bytes long.
 Data: <&#168; &#134;O&#229;           > A8 12 86 4F E5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E54F8776B0, 16 bytes long.
 Data: <  &#134;O&#229;           > 80 12 86 4F E5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E54F8777F0, 16 bytes long.
 Data: <X &#134;O&#229;           > 58 12 86 4F E5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E54F870510, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001E54F8775C0, 16 bytes long.
 Data: <0 &#134;O&#229;           > 30 12 86 4F E5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E54F861230, 320 bytes long.
 Data: <&#192;u&#135;O&#229;     &#135;O&#229;   > C0 75 87 4F E5 01 00 00 10 05 87 4F E5 01 00 00 
{268} normal block at 0x000001E54F877CA0, 16 bytes long.
 Data: <  &#135;O&#229;           > 90 80 87 4F E5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E54F876F80, 16 bytes long.
 Data: <h &#135;O&#229;           > 68 80 87 4F E5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E54F870E10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001E54F877570, 16 bytes long.
 Data: <@ &#135;O&#229;           > 40 80 87 4F E5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E54F870AB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001E54F877CF0, 16 bytes long.
 Data: <  &#135;O&#229;           > 88 7F 87 4F E5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E54F877160, 16 bytes long.
 Data: <` &#135;O&#229;           > 60 7F 87 4F E5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E54F877250, 16 bytes long.
 Data: <8 &#135;O&#229;           > 38 7F 87 4F E5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E54F876EE0, 16 bytes long.
 Data: <  &#135;O&#229;           > 10 7F 87 4F E5 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E54F877A70, 16 bytes long.
 Data: <&#232;~&#135;O&#229;           > E8 7E 87 4F E5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E54F877B60, 16 bytes long.
 Data: <&#192;~&#135;O&#229;           > C0 7E 87 4F E5 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E54F8772A0, 16 bytes long.
 Data: <&#224;j&#135;O&#229;           > E0 6A 87 4F E5 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001E54F876AE0, 40 bytes long.
 Data: <&#160;r&#135;O&#229;   Pk&#135;O&#229;   > A0 72 87 4F E5 01 00 00 50 6B 87 4F E5 01 00 00 
{254} normal block at 0x000001E54F877340, 16 bytes long.
 Data: <&#160;~&#135;O&#229;           > A0 7E 87 4F E5 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001E54F877930, 16 bytes long.
 Data: <x~&#135;O&#229;           > 78 7E 87 4F E5 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001E54F870D50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001E54F8772F0, 16 bytes long.
 Data: <P~&#135;O&#229;           > 50 7E 87 4F E5 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001E54F877E50, 992 bytes long.
 Data: <&#240;r&#135;O&#229;   P &#135;O&#229;   > F0 72 87 4F E5 01 00 00 50 0D 87 4F E5 01 00 00 
{86} normal block at 0x000001E54F8707B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001E54F86D4A0, 16 bytes long.
 Data: <@&#252;&#133;O&#229;           > 40 FC 85 4F E5 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001E54F85FC40, 40 bytes long.
 Data: <&#160;&#212;&#134;O&#229;   &#176; &#135;O&#229;   > A0 D4 86 4F E5 01 00 00 B0 07 87 4F E5 01 00 00 
{63} normal block at 0x000001E54F86D6D0, 16 bytes long.
 Data: < &#234;]&#183;&#246;           > 80 EA 5D B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E54F86D540, 16 bytes long.
 Data: <@&#233;]&#183;&#246;           > 40 E9 5D B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E54F86D9A0, 16 bytes long.
 Data: <&#248;WZ&#183;&#246;           > F8 57 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E54F86D860, 16 bytes long.
 Data: <&#216;WZ&#183;&#246;           > D8 57 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E54F86D090, 16 bytes long.
 Data: <P Z&#183;&#246;           > 50 04 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001E54F86D180, 16 bytes long.
 Data: <0 Z&#183;&#246;           > 30 04 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001E54F86CFA0, 16 bytes long.
 Data: <&#224; Z&#183;&#246;           > E0 02 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001E54F86D400, 16 bytes long.
 Data: <  Z&#183;&#246;           > 10 04 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001E54F86D950, 16 bytes long.
 Data: <p Z&#183;&#246;           > 70 04 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001E54F86D270, 16 bytes long.
 Data: < &#192;X&#183;&#246;           > 18 C0 58 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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