Task 38617284

Name HIF2A_2_A26_A16_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a_2-2-6-RND2608_0
Workunit 31568983
Created 18 Apr 2026, 3:05:35 UTC
Sent 18 Apr 2026, 3:05:37 UTC
Report deadline 23 Apr 2026, 3:05:37 UTC
Received 19 Apr 2026, 0:42:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 603594
Run time 1 hours 40 min 47 sec
CPU time 1 hours 40 min 47 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 469.79 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>
19:02:11 (11776): wrapper (7.9.26016): starting
19:02:11 (11776): 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
19:02:12 (11776): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:02:12 (11776): 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
20:42:02 (11776): C:/Windows/system32/cmd.exe exited; CPU time 6047.859375
20:42:02 (11776): 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: 123974069 bytes.
Dumping objects ->
{3835567} normal block at 0x00000245159D0F40, 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 0x00000245159D1170, 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 0x00000245159D0FB0, 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 0x00000245159D1100, 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 0x00000245159D1090, 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 0x0000024515AC8800, 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 0x0000024513F6D740, 8 bytes long.
 Data: <  > E   > 00 00 3E 14 45 02 00 00 
{3833969} normal block at 0x0000024513F6D920, 8 bytes long.
 Data: <0&#199;&#249; E   > 30 C7 F9 13 45 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000024513F62370, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000024513F5E840, 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 0x0000024513F75AB0, 16 bytes long.
 Data: <&#168;l&#247; E           > A8 6C F7 13 45 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000024513F76230, 16 bytes long.
 Data: < l&#247; E           > 80 6C F7 13 45 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000024513F6FA00, 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 0x0000024513F76550, 16 bytes long.
 Data: <Xl&#247; E           > 58 6C F7 13 45 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000024513F75E70, 16 bytes long.
 Data: <0l&#247; E           > 30 6C F7 13 45 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000024513F764B0, 16 bytes long.
 Data: < l&#247; E           > 08 6C F7 13 45 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024513F75FB0, 16 bytes long.
 Data: <&#224;k&#247; E           > E0 6B F7 13 45 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024513F71C80, 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 0x0000024513F75D80, 16 bytes long.
 Data: <8 &#246; E           > 38 18 F6 13 45 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024513F703C0, 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 0x0000024513F761E0, 16 bytes long.
 Data: <  &#246; E           > 10 18 F6 13 45 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024513F760A0, 16 bytes long.
 Data: <&#232; &#246; E           > E8 17 F6 13 45 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024513F75F60, 16 bytes long.
 Data: <&#192; &#246; E           > C0 17 F6 13 45 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024513F765A0, 16 bytes long.
 Data: <  &#246; E           > 98 17 F6 13 45 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024513F75E20, 16 bytes long.
 Data: <p &#246; E           > 70 17 F6 13 45 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024513F76050, 16 bytes long.
 Data: <H &#246; E           > 48 17 F6 13 45 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024513F70360, 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 0x0000024513F75A60, 16 bytes long.
 Data: <  &#246; E           > 20 17 F6 13 45 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024513F61720, 320 bytes long.
 Data: <`Z&#247; E   ` &#247; E   > 60 5A F7 13 45 02 00 00 60 03 F7 13 45 02 00 00 
{280} normal block at 0x0000024513F760F0, 16 bytes long.
 Data: <&#192;k&#247; E           > C0 6B F7 13 45 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024513F76780, 16 bytes long.
 Data: < k&#247; E           > 98 6B F7 13 45 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024513F6FE20, 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 0x0000024513F76410, 16 bytes long.
 Data: <pk&#247; E           > 70 6B F7 13 45 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024513F6F640, 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 0x0000024513F76190, 16 bytes long.
 Data: <&#184;j&#247; E           > B8 6A F7 13 45 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024513F75F10, 16 bytes long.
 Data: < j&#247; E           > 90 6A F7 13 45 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024513F76870, 16 bytes long.
 Data: <hj&#247; E           > 68 6A F7 13 45 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024513F75D30, 16 bytes long.
 Data: <@j&#247; E           > 40 6A F7 13 45 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024513F75A10, 16 bytes long.
 Data: < j&#247; E           > 18 6A F7 13 45 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024513F76000, 16 bytes long.
 Data: <&#240;i&#247; E           > F0 69 F7 13 45 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024513F76140, 16 bytes long.
 Data: <  &#247; E           > 20 18 F7 13 45 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024513F71820, 40 bytes long.
 Data: <@a&#247; E     &#172; E   > 40 61 F7 13 45 02 00 00 00 88 AC 15 45 02 00 00 
{266} normal block at 0x0000024513F76500, 16 bytes long.
 Data: <&#208;i&#247; E           > D0 69 F7 13 45 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024513F759C0, 16 bytes long.
 Data: <&#168;i&#247; E           > A8 69 F7 13 45 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024513F70300, 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 0x0000024513F76640, 16 bytes long.
 Data: < i&#247; E           > 80 69 F7 13 45 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024513F76980, 992 bytes long.
 Data: <@f&#247; E     &#247; E   > 40 66 F7 13 45 02 00 00 00 03 F7 13 45 02 00 00 
{98} normal block at 0x0000024513F6FFA0, 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 0x0000024513F6D470, 16 bytes long.
 Data: <&#192; &#247; E           > C0 1A F7 13 45 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000024513F71AC0, 40 bytes long.
 Data: <p&#212;&#246; E   &#160;&#255;&#246; E   > 70 D4 F6 13 45 02 00 00 A0 FF F6 13 45 02 00 00 
{75} normal block at 0x0000024513F6DF10, 16 bytes long.
 Data: < &#234;\%&#247;           > 80 EA 5C 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000024513F6DC90, 16 bytes long.
 Data: <@&#233;\%&#247;           > 40 E9 5C 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000024513F6D9C0, 16 bytes long.
 Data: <&#248;WY%&#247;           > F8 57 59 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000024513F6D7E0, 16 bytes long.
 Data: <&#216;WY%&#247;           > D8 57 59 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000024513F6D8D0, 16 bytes long.
 Data: <P Y%&#247;           > 50 04 59 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000024513F6D970, 16 bytes long.
 Data: <0 Y%&#247;           > 30 04 59 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024513F6DEC0, 16 bytes long.
 Data: <&#224; Y%&#247;           > E0 02 59 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024513F6DA60, 16 bytes long.
 Data: <  Y%&#247;           > 10 04 59 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024513F6D6A0, 16 bytes long.
 Data: <p Y%&#247;           > 70 04 59 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024513F6DCE0, 16 bytes long.
 Data: < &#192;W%&#247;           > 18 C0 57 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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