Task 38607889

Name hif2a_A26_A16_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND9709_0
Workunit 31561319
Created 14 Apr 2026, 14:31:23 UTC
Sent 14 Apr 2026, 14:31:25 UTC
Report deadline 19 Apr 2026, 14:31:25 UTC
Received 17 Apr 2026, 7:24:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 601458
Run time 16 hours 53 min 59 sec
CPU time 16 hours 43 min 49 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 454.11 MB
Peak swap size 6.37 GB
Peak disk usage 4.12 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:31:16 (19400): wrapper (7.9.26016): starting
08:31:16 (19400): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A16_0.pdb
QB_A26_A16_0.xml
QB_A26_A16.inpcrd
QB_A26_A16_input.yaml
QB_A26_A16.pdb
QB_A26_A16.prmtop
QB_A26_A16_sys.xml
run.bat
run.sh
08:31:17 (19400): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:31:17 (19400): 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
01:23:33 (19400): C:/Windows/system32/cmd.exe exited; CPU time 60229.453125
01:23:33 (19400): 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: 1087009472 bytes.
Dumping objects ->
{3835202} normal block at 0x00000207F5064700, 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 0x00000207F5064690, 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 0x00000207F50645B0, 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 0x00000207F5064540, 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 0x00000207F5064C40, 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 0x00000207F6D09D30, 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 0x00000207F6D1CF30, 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 0x00000207F505D8E0, 8 bytes long.
 Data: <  I&#245;    > 00 00 49 F5 07 02 00 00 
{3834519} normal block at 0x00000207F6D1C8F0, 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 0x00000207F505D1B0, 8 bytes long.
 Data: <p&#214; &#245;    > 70 D6 04 F5 07 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x00000207F5051A20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000207F504E940, 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 0x00000207F50651A0, 16 bytes long.
 Data: <8d &#245;            > 38 64 06 F5 07 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000207F5065920, 16 bytes long.
 Data: < d &#245;            > 10 64 06 F5 07 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000207F5060E60, 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 0x00000207F5065740, 16 bytes long.
 Data: <&#232;c &#245;            > E8 63 06 F5 07 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000207F5065B00, 16 bytes long.
 Data: <&#192;c &#245;            > C0 63 06 F5 07 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000207F5065380, 16 bytes long.
 Data: < c &#245;            > 98 63 06 F5 07 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000207F50658D0, 16 bytes long.
 Data: <pc &#245;            > 70 63 06 F5 07 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000207F5064AF0, 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 0x00000207F5065290, 16 bytes long.
 Data: <&#184;  &#245;            > B8 00 05 F5 07 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000207F50609E0, 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 0x00000207F5065C90, 16 bytes long.
 Data: <   &#245;            > 90 00 05 F5 07 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000207F50656F0, 16 bytes long.
 Data: <h  &#245;            > 68 00 05 F5 07 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000207F5065880, 16 bytes long.
 Data: <@  &#245;            > 40 00 05 F5 07 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000207F5065830, 16 bytes long.
 Data: <   &#245;            > 18 00 05 F5 07 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000207F50659C0, 16 bytes long.
 Data: <&#240;&#255; &#245;            > F0 FF 04 F5 07 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000207F5065240, 16 bytes long.
 Data: <&#200;&#255; &#245;            > C8 FF 04 F5 07 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000207F50610A0, 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 0x00000207F5065BF0, 16 bytes long.
 Data: <&#160;&#255; &#245;            > A0 FF 04 F5 07 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000207F504FFA0, 320 bytes long.
 Data: <&#240;[ &#245;    &#160;  &#245;    > F0 5B 06 F5 07 02 00 00 A0 10 06 F5 07 02 00 00 
{268} normal block at 0x00000207F5065330, 16 bytes long.
 Data: <Pc &#245;            > 50 63 06 F5 07 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000207F5065F60, 16 bytes long.
 Data: <(c &#245;            > 28 63 06 F5 07 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000207F50611C0, 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 0x00000207F5065650, 16 bytes long.
 Data: < c &#245;            > 00 63 06 F5 07 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000207F5060620, 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 0x00000207F50657E0, 16 bytes long.
 Data: <Hb &#245;            > 48 62 06 F5 07 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000207F50656A0, 16 bytes long.
 Data: < b &#245;            > 20 62 06 F5 07 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000207F5065E20, 16 bytes long.
 Data: <&#248;a &#245;            > F8 61 06 F5 07 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000207F5065DD0, 16 bytes long.
 Data: <&#208;a &#245;            > D0 61 06 F5 07 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000207F5065AB0, 16 bytes long.
 Data: <&#168;a &#245;            > A8 61 06 F5 07 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000207F5065BA0, 16 bytes long.
 Data: < a &#245;            > 80 61 06 F5 07 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000207F50651F0, 16 bytes long.
 Data: <&#224;G &#245;            > E0 47 06 F5 07 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000207F50647E0, 40 bytes long.
 Data: <&#240;Q &#245;    0 &#208;&#246;    > F0 51 06 F5 07 02 00 00 30 9D D0 F6 07 02 00 00 
{254} normal block at 0x00000207F5065560, 16 bytes long.
 Data: <`a &#245;            > 60 61 06 F5 07 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000207F5065420, 16 bytes long.
 Data: <8a &#245;            > 38 61 06 F5 07 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000207F5061520, 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 0x00000207F5065470, 16 bytes long.
 Data: < a &#245;            > 10 61 06 F5 07 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000207F5066110, 992 bytes long.
 Data: <pT &#245;       &#245;    > 70 54 06 F5 07 02 00 00 20 15 06 F5 07 02 00 00 
{86} normal block at 0x00000207F5061100, 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 0x00000207F505D340, 16 bytes long.
 Data: <p&#197; &#245;            > 70 C5 04 F5 07 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x00000207F504C570, 40 bytes long.
 Data: <@&#211; &#245;       &#245;    > 40 D3 05 F5 07 02 00 00 00 11 06 F5 07 02 00 00 
{63} normal block at 0x00000207F505CF30, 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 0x00000207F505DA20, 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 0x00000207F505D3E0, 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 0x00000207F505D890, 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 0x00000207F505DB10, 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 0x00000207F505D610, 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 0x00000207F505D2F0, 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 0x00000207F505D390, 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 0x00000207F505D110, 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 0x00000207F505D6B0, 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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