Task 38609001

Name hif2a_A02_A17_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND8762_0
Workunit 31562159
Created 14 Apr 2026, 20:10:05 UTC
Sent 14 Apr 2026, 20:10:11 UTC
Report deadline 19 Apr 2026, 20:10:11 UTC
Received 18 Apr 2026, 0:22:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 601458
Run time 16 hours 57 min 26 sec
CPU time 16 hours 46 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 1,134.43 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 425.74 MB
Peak swap size 6.37 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:25:27 (18552): wrapper (7.9.26016): starting
01:25:27 (18552): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A17_0.pdb
QB_A02_A17_0.xml
QB_A02_A17.inpcrd
QB_A02_A17_input.yaml
QB_A02_A17.pdb
QB_A02_A17.prmtop
QB_A02_A17_sys.xml
run.bat
run.sh
01:25:28 (18552): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:25:28 (18552): 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\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:\ProgramData\BOINC\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
18:21:14 (18552): C:/Windows/system32/cmd.exe exited; CPU time 60419.593750
18:21:14 (18552): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 1093693874 bytes.
Dumping objects ->
{3835202} normal block at 0x0000024F7DD84620, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835191} normal block at 0x0000024F7DD84540, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x0000024F7DD84C40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835169} normal block at 0x0000024F7DD84BD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835158} normal block at 0x0000024F7DD84B60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835127} normal block at 0x0000024F7FA48EB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835116} normal block at 0x0000024F7FA5C030, 85 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) : {3835113} normal block at 0x0000024F7DD7D930, 8 bytes long.
 Data: <  &#182; O   > 00 00 B6 7F 4F 02 00 00 
{3834519} normal block at 0x0000024F7FA5C170, 85 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 0x0000024F7DD7D8E0, 8 bytes long.
 Data: <&#224;-&#170; O   > E0 2D AA 7F 4F 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000024F7DD722E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024F7DD6E990, 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 0x0000024F7DD85510, 16 bytes long.
 Data: <8d&#216;}O           > 38 64 D8 7D 4F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024F7DD86050, 16 bytes long.
 Data: < d&#216;}O           > 10 64 D8 7D 4F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024F7DD80A40, 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 0x0000024F7DD85E70, 16 bytes long.
 Data: <&#232;c&#216;}O           > E8 63 D8 7D 4F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024F7DD85330, 16 bytes long.
 Data: <&#192;c&#216;}O           > C0 63 D8 7D 4F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024F7DD852E0, 16 bytes long.
 Data: < c&#216;}O           > 98 63 D8 7D 4F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024F7DD85FB0, 16 bytes long.
 Data: <pc&#216;}O           > 70 63 D8 7D 4F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024F7DD848C0, 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 0x0000024F7DD85E20, 16 bytes long.
 Data: <&#184; &#215;}O           > B8 00 D7 7D 4F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024F7DD80920, 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 0x0000024F7DD85830, 16 bytes long.
 Data: <  &#215;}O           > 90 00 D7 7D 4F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024F7DD85CE0, 16 bytes long.
 Data: <h &#215;}O           > 68 00 D7 7D 4F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024F7DD85290, 16 bytes long.
 Data: <@ &#215;}O           > 40 00 D7 7D 4F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024F7DD85C90, 16 bytes long.
 Data: <  &#215;}O           > 18 00 D7 7D 4F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024F7DD85C40, 16 bytes long.
 Data: <&#240;&#255;&#214;}O           > F0 FF D6 7D 4F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024F7DD85970, 16 bytes long.
 Data: <&#200;&#255;&#214;}O           > C8 FF D6 7D 4F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024F7DD806E0, 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 0x0000024F7DD85920, 16 bytes long.
 Data: <&#160;&#255;&#214;}O           > A0 FF D6 7D 4F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024F7DD6FFA0, 320 bytes long.
 Data: < Y&#216;}O   &#224; &#216;}O   > 20 59 D8 7D 4F 02 00 00 E0 06 D8 7D 4F 02 00 00 
{268} normal block at 0x0000024F7DD85DD0, 16 bytes long.
 Data: <Pc&#216;}O           > 50 63 D8 7D 4F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024F7DD85BF0, 16 bytes long.
 Data: <(c&#216;}O           > 28 63 D8 7D 4F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024F7DD80860, 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 0x0000024F7DD857E0, 16 bytes long.
 Data: < c&#216;}O           > 00 63 D8 7D 4F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024F7DD80B60, 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 0x0000024F7DD85790, 16 bytes long.
 Data: <Hb&#216;}O           > 48 62 D8 7D 4F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024F7DD85240, 16 bytes long.
 Data: < b&#216;}O           > 20 62 D8 7D 4F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024F7DD859C0, 16 bytes long.
 Data: <&#248;a&#216;}O           > F8 61 D8 7D 4F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024F7DD85BA0, 16 bytes long.
 Data: <&#208;a&#216;}O           > D0 61 D8 7D 4F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024F7DD85B50, 16 bytes long.
 Data: <&#168;a&#216;}O           > A8 61 D8 7D 4F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000024F7DD86000, 16 bytes long.
 Data: < a&#216;}O           > 80 61 D8 7D 4F 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000024F7DD85B00, 16 bytes long.
 Data: < F&#216;}O           > 90 46 D8 7D 4F 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000024F7DD84690, 40 bytes long.
 Data: < [&#216;}O   &#176;&#142;&#164; O   > 00 5B D8 7D 4F 02 00 00 B0 8E A4 7F 4F 02 00 00 
{254} normal block at 0x0000024F7DD85470, 16 bytes long.
 Data: <`a&#216;}O           > 60 61 D8 7D 4F 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000024F7DD85A60, 16 bytes long.
 Data: <8a&#216;}O           > 38 61 D8 7D 4F 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000024F7DD81400, 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 0x0000024F7DD858D0, 16 bytes long.
 Data: < a&#216;}O           > 10 61 D8 7D 4F 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000024F7DD86110, 992 bytes long.
 Data: <&#208;X&#216;}O     &#216;}O   > D0 58 D8 7D 4F 02 00 00 00 14 D8 7D 4F 02 00 00 
{86} normal block at 0x0000024F7DD81040, 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 0x0000024F7DD7D840, 16 bytes long.
 Data: <&#224;&#197;&#214;}O           > E0 C5 D6 7D 4F 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000024F7DD6C5E0, 40 bytes long.
 Data: <@&#216;&#215;}O   @ &#216;}O   > 40 D8 D7 7D 4F 02 00 00 40 10 D8 7D 4F 02 00 00 
{63} normal block at 0x0000024F7DD7DD40, 16 bytes long.
 Data: < &#234;&#148;&#240;&#247;           > 80 EA 94 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024F7DD7D2F0, 16 bytes long.
 Data: <@&#233;&#148;&#240;&#247;           > 40 E9 94 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024F7DD7D3E0, 16 bytes long.
 Data: <&#248;W&#145;&#240;&#247;           > F8 57 91 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000024F7DD7D020, 16 bytes long.
 Data: <&#216;W&#145;&#240;&#247;           > D8 57 91 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000024F7DD7D700, 16 bytes long.
 Data: <P &#145;&#240;&#247;           > 50 04 91 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000024F7DD7D6B0, 16 bytes long.
 Data: <0 &#145;&#240;&#247;           > 30 04 91 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000024F7DD7D110, 16 bytes long.
 Data: <&#224; &#145;&#240;&#247;           > E0 02 91 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000024F7DD7D7F0, 16 bytes long.
 Data: <  &#145;&#240;&#247;           > 10 04 91 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000024F7DD7DCF0, 16 bytes long.
 Data: <p &#145;&#240;&#247;           > 70 04 91 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000024F7DD7DB60, 16 bytes long.
 Data: < &#192; &#240;&#247;           > 18 C0 8F F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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