Task 38615986

Name HIF2A_2_A26_A16_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a_2-1-6-RND2608_0
Workunit 31568095
Created 17 Apr 2026, 18:03:35 UTC
Sent 17 Apr 2026, 18:03:52 UTC
Report deadline 22 Apr 2026, 18:03:52 UTC
Received 18 Apr 2026, 3:05:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 603594
Run time 1 hours 38 min 7 sec
CPU time 1 hours 38 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,487.68 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 458.74 MB
Peak swap size 6.59 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:28:01 (5244): wrapper (7.9.26016): starting
21:28:01 (5244): 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
21:28:02 (5244): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:28:02 (5244): 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 'D:\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 'D:\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
23:04:54 (5244): C:/Windows/system32/cmd.exe exited; CPU time 5887.406250
23:04:54 (5244): 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: 115738599 bytes.
Dumping objects ->
{3835567} normal block at 0x00000259C9459700, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835556} normal block at 0x00000259C9458F20, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835545} normal block at 0x00000259C9459C40, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835534} normal block at 0x00000259C9459AF0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835523} normal block at 0x00000259C9459230, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835492} normal block at 0x00000259CAFA7420, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835479} normal block at 0x00000259C942D4C0, 8 bytes long.
 Data: <  q&#201;Y   > 00 00 71 C9 59 02 00 00 
{3833969} normal block at 0x00000259C942D6F0, 8 bytes long.
 Data: <&#192;&#233; &#203;Y   > C0 E9 03 CB 59 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000259C94212C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000259C9422410, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x00000259C9435E70, 16 bytes long.
 Data: < lC&#201;Y           > 08 6C 43 C9 59 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000259C9436500, 16 bytes long.
 Data: <&#224;kC&#201;Y           > E0 6B 43 C9 59 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000259C942F780, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x00000259C94363C0, 16 bytes long.
 Data: <&#184;kC&#201;Y           > B8 6B 43 C9 59 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000259C94364B0, 16 bytes long.
 Data: < kC&#201;Y           > 90 6B 43 C9 59 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000259C9436870, 16 bytes long.
 Data: <hkC&#201;Y           > 68 6B 43 C9 59 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000259C9435F60, 16 bytes long.
 Data: <@kC&#201;Y           > 40 6B 43 C9 59 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000259C9431940, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x00000259C9436190, 16 bytes long.
 Data: <  B&#201;Y           > 88 07 42 C9 59 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000259C9430140, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x00000259C9435B00, 16 bytes long.
 Data: <` B&#201;Y           > 60 07 42 C9 59 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000259C9436410, 16 bytes long.
 Data: <8 B&#201;Y           > 38 07 42 C9 59 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000259C9436820, 16 bytes long.
 Data: <  B&#201;Y           > 10 07 42 C9 59 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000259C9435D30, 16 bytes long.
 Data: <&#232; B&#201;Y           > E8 06 42 C9 59 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000259C9435FB0, 16 bytes long.
 Data: <&#192; B&#201;Y           > C0 06 42 C9 59 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000259C94361E0, 16 bytes long.
 Data: <  B&#201;Y           > 98 06 42 C9 59 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000259C942F7E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x00000259C9435C40, 16 bytes long.
 Data: <p B&#201;Y           > 70 06 42 C9 59 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000259C9420670, 320 bytes long.
 Data: <@\C&#201;Y   &#224;&#247;B&#201;Y   > 40 5C 43 C9 59 02 00 00 E0 F7 42 C9 59 02 00 00 
{280} normal block at 0x00000259C9436460, 16 bytes long.
 Data: < kC&#201;Y           > 20 6B 43 C9 59 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000259C9436320, 16 bytes long.
 Data: <&#248;jC&#201;Y           > F8 6A 43 C9 59 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000259C94300E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x00000259C9435E20, 16 bytes long.
 Data: <&#208;jC&#201;Y           > D0 6A 43 C9 59 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000259C942F4E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x00000259C94359C0, 16 bytes long.
 Data: < jC&#201;Y           > 18 6A 43 C9 59 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000259C94367D0, 16 bytes long.
 Data: <&#240;iC&#201;Y           > F0 69 43 C9 59 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000259C94366E0, 16 bytes long.
 Data: <&#200;iC&#201;Y           > C8 69 43 C9 59 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000259C9436730, 16 bytes long.
 Data: <&#160;iC&#201;Y           > A0 69 43 C9 59 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000259C9436690, 16 bytes long.
 Data: <xiC&#201;Y           > 78 69 43 C9 59 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000259C9435B50, 16 bytes long.
 Data: <PiC&#201;Y           > 50 69 43 C9 59 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000259C9435BA0, 16 bytes long.
 Data: <&#160; C&#201;Y           > A0 16 43 C9 59 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000259C94316A0, 40 bytes long.
 Data: <&#160;[C&#201;Y    t&#250;&#202;Y   > A0 5B 43 C9 59 02 00 00 20 74 FA CA 59 02 00 00 
{266} normal block at 0x00000259C9435A60, 16 bytes long.
 Data: <0iC&#201;Y           > 30 69 43 C9 59 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000259C9435A10, 16 bytes long.
 Data: < iC&#201;Y           > 08 69 43 C9 59 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000259C942FE40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x00000259C9435DD0, 16 bytes long.
 Data: <&#224;hC&#201;Y           > E0 68 43 C9 59 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000259C94368E0, 992 bytes long.
 Data: <&#208;]C&#201;Y   @&#254;B&#201;Y   > D0 5D 43 C9 59 02 00 00 40 FE 42 C9 59 02 00 00 
{98} normal block at 0x00000259C942F840, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x00000259C942E0A0, 16 bytes long.
 Data: <P C&#201;Y           > 50 1C 43 C9 59 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x00000259C9431C50, 40 bytes long.
 Data: <&#160;&#224;B&#201;Y   @&#248;B&#201;Y   > A0 E0 42 C9 59 02 00 00 40 F8 42 C9 59 02 00 00 
{75} normal block at 0x00000259C942D6A0, 16 bytes long.
 Data: < &#234;&#216;Y&#247;           > 80 EA D8 59 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000259C942D560, 16 bytes long.
 Data: <@&#233;&#216;Y&#247;           > 40 E9 D8 59 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000259C942D290, 16 bytes long.
 Data: <&#248;W&#213;Y&#247;           > F8 57 D5 59 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000259C942D3D0, 16 bytes long.
 Data: <&#216;W&#213;Y&#247;           > D8 57 D5 59 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000259C942DBF0, 16 bytes long.
 Data: <P &#213;Y&#247;           > 50 04 D5 59 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000259C942D600, 16 bytes long.
 Data: <0 &#213;Y&#247;           > 30 04 D5 59 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000259C942D240, 16 bytes long.
 Data: <&#224; &#213;Y&#247;           > E0 02 D5 59 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000259C942E000, 16 bytes long.
 Data: <  &#213;Y&#247;           > 10 04 D5 59 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000259C942D380, 16 bytes long.
 Data: <p &#213;Y&#247;           > 70 04 D5 59 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000259C942D2E0, 16 bytes long.
 Data: < &#192;&#211;Y&#247;           > 18 C0 D3 59 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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