Task 38612132

Name hif2a_A14_A05_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-2-6-RND9004_0
Workunit 31564777
Created 16 Apr 2026, 3:25:04 UTC
Sent 16 Apr 2026, 3:25:07 UTC
Report deadline 21 Apr 2026, 3:25:07 UTC
Received 16 Apr 2026, 19:13:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 605003
Run time 3 hours 0 min 2 sec
CPU time 3 hours 0 min 2 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 50,489.32 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 467.78 MB
Peak swap size 12.64 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
17:53:51 (1584): wrapper (7.9.26016): starting
17:53:52 (1584): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A05_0.pdb
QB_A14_A05_0.xml
QB_A14_A05.inpcrd
QB_A14_A05_input.yaml
QB_A14_A05.pdb
QB_A14_A05.prmtop
QB_A14_A05_sys.xml
run.bat
run.sh
17:53:53 (1584): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:53:53 (1584): 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\3\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\3\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
21:13:07 (1584): C:/Windows/system32/cmd.exe exited; CPU time 10802.734375
21:13:07 (1584): 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: 368026377 bytes.
Dumping objects ->
{3835647} normal block at 0x000001C7CED24E80, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835636} normal block at 0x000001C7D0A96EF0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835625} normal block at 0x000001C7D0A96C50, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835614} normal block at 0x000001C7D0A96A70, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835603} normal block at 0x000001C7D0A968F0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835572} normal block at 0x000001C7CED24E10, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835561} normal block at 0x000001C7CED898B0, 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) : {3835558} normal block at 0x000001C7CED1D0C0, 8 bytes long.
 Data: <  &#204;&#206;&#199;   > 00 00 CC CE C7 01 00 00 
{3834731} normal block at 0x000001C7CED8A5B0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x000001C7CED1DB60, 8 bytes long.
 Data: <p&#215;&#208;&#206;&#199;   > 70 D7 D0 CE C7 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001C7CED112E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001C7CED12550, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001C7CED25D40, 16 bytes long.
 Data: <xf&#210;&#206;&#199;           > 78 66 D2 CE C7 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001C7CED25B10, 16 bytes long.
 Data: <Pf&#210;&#206;&#199;           > 50 66 D2 CE C7 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001C7CED21460, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001C7CED25CA0, 16 bytes long.
 Data: <(f&#210;&#206;&#199;           > 28 66 D2 CE C7 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C7CED25700, 16 bytes long.
 Data: < f&#210;&#206;&#199;           > 00 66 D2 CE C7 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C7CED25D90, 16 bytes long.
 Data: <&#216;e&#210;&#206;&#199;           > D8 65 D2 CE C7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C7CED25980, 16 bytes long.
 Data: <&#176;e&#210;&#206;&#199;           > B0 65 D2 CE C7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C7CED24A20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001C7CED26290, 16 bytes long.
 Data: <&#200;&#242;&#208;&#206;&#199;           > C8 F2 D0 CE C7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C7CED20F80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001C7CED26240, 16 bytes long.
 Data: <&#160;&#242;&#208;&#206;&#199;           > A0 F2 D0 CE C7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C7CED25E80, 16 bytes long.
 Data: <x&#242;&#208;&#206;&#199;           > 78 F2 D0 CE C7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C7CED25A20, 16 bytes long.
 Data: <P&#242;&#208;&#206;&#199;           > 50 F2 D0 CE C7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C7CED25480, 16 bytes long.
 Data: <(&#242;&#208;&#206;&#199;           > 28 F2 D0 CE C7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C7CED25BB0, 16 bytes long.
 Data: < &#242;&#208;&#206;&#199;           > 00 F2 D0 CE C7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C7CED25B60, 16 bytes long.
 Data: <&#216;&#241;&#208;&#206;&#199;           > D8 F1 D0 CE C7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C7CED20EC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001C7CED256B0, 16 bytes long.
 Data: <&#176;&#241;&#208;&#206;&#199;           > B0 F1 D0 CE C7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C7CED0F1B0, 320 bytes long.
 Data: <&#176;V&#210;&#206;&#199;   &#192; &#210;&#206;&#199;   > B0 56 D2 CE C7 01 00 00 C0 0E D2 CE C7 01 00 00 
{279} normal block at 0x000001C7CED25430, 16 bytes long.
 Data: < e&#210;&#206;&#199;           > 90 65 D2 CE C7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C7CED258E0, 16 bytes long.
 Data: <he&#210;&#206;&#199;           > 68 65 D2 CE C7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C7CED21580, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001C7CED26010, 16 bytes long.
 Data: <@e&#210;&#206;&#199;           > 40 65 D2 CE C7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C7CED21400, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001C7CED25660, 16 bytes long.
 Data: < d&#210;&#206;&#199;           > 88 64 D2 CE C7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C7CED259D0, 16 bytes long.
 Data: <`d&#210;&#206;&#199;           > 60 64 D2 CE C7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C7CED25ED0, 16 bytes long.
 Data: <8d&#210;&#206;&#199;           > 38 64 D2 CE C7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C7CED253E0, 16 bytes long.
 Data: < d&#210;&#206;&#199;           > 10 64 D2 CE C7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C7CED25610, 16 bytes long.
 Data: <&#232;c&#210;&#206;&#199;           > E8 63 D2 CE C7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C7CED262E0, 16 bytes long.
 Data: <&#192;c&#210;&#206;&#199;           > C0 63 D2 CE C7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C7CED255C0, 16 bytes long.
 Data: < K&#210;&#206;&#199;           > 00 4B D2 CE C7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C7CED24B00, 40 bytes long.
 Data: <&#192;U&#210;&#206;&#199;    N&#210;&#206;&#199;   > C0 55 D2 CE C7 01 00 00 10 4E D2 CE C7 01 00 00 
{265} normal block at 0x000001C7CED26150, 16 bytes long.
 Data: <&#160;c&#210;&#206;&#199;           > A0 63 D2 CE C7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C7CED25F20, 16 bytes long.
 Data: <xc&#210;&#206;&#199;           > 78 63 D2 CE C7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C7CED20C20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001C7CED25520, 16 bytes long.
 Data: <Pc&#210;&#206;&#199;           > 50 63 D2 CE C7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C7CED26350, 992 bytes long.
 Data: < U&#210;&#206;&#199;     &#210;&#206;&#199;   > 20 55 D2 CE C7 01 00 00 20 0C D2 CE C7 01 00 00 
{97} normal block at 0x000001C7CED20BC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001C7CED1D570, 16 bytes long.
 Data: <`&#229;&#208;&#206;&#199;           > 60 E5 D0 CE C7 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001C7CED0E560, 40 bytes long.
 Data: <p&#213;&#209;&#206;&#199;   &#192; &#210;&#206;&#199;   > 70 D5 D1 CE C7 01 00 00 C0 0B D2 CE C7 01 00 00 
{74} normal block at 0x000001C7CED1D520, 16 bytes long.
 Data: < &#234;r&#198;&#247;           > 80 EA 72 C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001C7CED1D840, 16 bytes long.
 Data: <@&#233;r&#198;&#247;           > 40 E9 72 C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001C7CED1D4D0, 16 bytes long.
 Data: <&#248;Wo&#198;&#247;           > F8 57 6F C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001C7CED1D2F0, 16 bytes long.
 Data: <&#216;Wo&#198;&#247;           > D8 57 6F C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C7CED1D2A0, 16 bytes long.
 Data: <P o&#198;&#247;           > 50 04 6F C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C7CED1D390, 16 bytes long.
 Data: <0 o&#198;&#247;           > 30 04 6F C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C7CED1DAC0, 16 bytes long.
 Data: <&#224; o&#198;&#247;           > E0 02 6F C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C7CED1D070, 16 bytes long.
 Data: <  o&#198;&#247;           > 10 04 6F C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C7CED1D980, 16 bytes long.
 Data: <p o&#198;&#247;           > 70 04 6F C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C7CED1D250, 16 bytes long.
 Data: < &#192;m&#198;&#247;           > 18 C0 6D C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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