Task 38606624

Name	hif2a_A20_A19_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-0-6-RND2657_0
Workunit	31560397
Created	14 Apr 2026, 8:10:53 UTC
Sent	14 Apr 2026, 8:16:46 UTC
Report deadline	19 Apr 2026, 8:16:46 UTC
Received	15 Apr 2026, 1:17:43 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	575758
Run time	11 hours 59 min 27 sec
CPU time	10 hours 26 min 26 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	7,071.22 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	490.77 MB
Peak swap size	4.94 GB
Peak disk usage	3.48 GB
Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
14:45:32 (18428): wrapper (7.9.26016): starting
14:45:32 (18428): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A19_0.pdb
QB_A20_A19_0.xml
QB_A20_A19.inpcrd
QB_A20_A19_input.yaml
QB_A20_A19.pdb
QB_A20_A19.prmtop
QB_A20_A19_sys.xml
run.bat
run.sh
14:45:37 (18428): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:45:37 (18428): 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\10\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\10\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
03:15:59 (18428): C:/Windows/system32/cmd.exe exited; CPU time 37586.703125
03:15:59 (18428): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 932422119 bytes.
Dumping objects ->
{3835453} normal block at 0x00000258205A98F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835442} normal block at 0x00000258205A90A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835431} normal block at 0x00000258205A97A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835420} normal block at 0x00000258205A95E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835409} normal block at 0x00000258205A9030, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835378} normal block at 0x00000258220E7B20, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835365} normal block at 0x000002582057D7B0, 8 bytes long.
 Data: <  &#137; X   > 00 00 89 20 58 02 00 00 
{3833975} normal block at 0x000002582057E020, 8 bytes long.
 Data: < &#221;V X   > 10 DD 56 20 58 02 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x0000025820571780, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000025820571D80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x0000025820586700, 16 bytes long.
 Data: < mX X           > 18 6D 58 20 58 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000025820586200, 16 bytes long.
 Data: <&#240;lX X           > F0 6C 58 20 58 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002582057FAF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x0000025820585EE0, 16 bytes long.
 Data: <&#200;lX X           > C8 6C 58 20 58 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000258205862F0, 16 bytes long.
 Data: <&#160;lX X           > A0 6C 58 20 58 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000025820586610, 16 bytes long.
 Data: <xlX X           > 78 6C 58 20 58 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000258205860C0, 16 bytes long.
 Data: <PlX X           > 50 6C 58 20 58 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000025820581650, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x0000025820586840, 16 bytes long.
 Data: <8-W X           > 38 2D 57 20 58 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025820580210, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x0000025820585F80, 16 bytes long.
 Data: < -W X           > 10 2D 57 20 58 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000258205867F0, 16 bytes long.
 Data: <&#232;,W X           > E8 2C 57 20 58 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000258205866B0, 16 bytes long.
 Data: <&#192;,W X           > C0 2C 57 20 58 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000258205862A0, 16 bytes long.
 Data: < ,W X           > 98 2C 57 20 58 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025820585DA0, 16 bytes long.
 Data: <p,W X           > 70 2C 57 20 58 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025820586930, 16 bytes long.
 Data: <H,W X           > 48 2C 57 20 58 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002582057FEB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x0000025820586020, 16 bytes long.
 Data: < ,W X           > 20 2C 57 20 58 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025820572C20, 320 bytes long.
 Data: < `X X   &#176;&#254;W X   > 20 60 58 20 58 02 00 00 B0 FE 57 20 58 02 00 00 
{283} normal block at 0x0000025820586430, 16 bytes long.
 Data: <0lX X           > 30 6C 58 20 58 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025820586480, 16 bytes long.
 Data: < lX X           > 08 6C 58 20 58 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002582057F910, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x00000258205861B0, 16 bytes long.
 Data: <&#224;kX X           > E0 6B 58 20 58 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002582057F850, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x0000025820586390, 16 bytes long.
 Data: <(kX X           > 28 6B 58 20 58 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000258205865C0, 16 bytes long.
 Data: < kX X           > 00 6B 58 20 58 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025820586070, 16 bytes long.
 Data: <&#216;jX X           > D8 6A 58 20 58 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025820585FD0, 16 bytes long.
 Data: <&#176;jX X           > B0 6A 58 20 58 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025820586980, 16 bytes long.
 Data: < jX X           > 88 6A 58 20 58 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025820585E40, 16 bytes long.
 Data: <`jX X           > 60 6A 58 20 58 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025820585A30, 16 bytes long.
 Data: <&#192; X X           > C0 16 58 20 58 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000258205816C0, 40 bytes long.
 Data: <0ZX X    { "X   > 30 5A 58 20 58 02 00 00 20 7B 0E 22 58 02 00 00 
{269} normal block at 0x0000025820586660, 16 bytes long.
 Data: <@jX X           > 40 6A 58 20 58 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025820586340, 16 bytes long.
 Data: < jX X           > 18 6A 58 20 58 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002582057F730, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x0000025820585D50, 16 bytes long.
 Data: <&#240;iX X           > F0 69 58 20 58 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000258205869F0, 992 bytes long.
 Data: <P]X X   0&#247;W X   > 50 5D 58 20 58 02 00 00 30 F7 57 20 58 02 00 00 
{101} normal block at 0x000002582057FBB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x000002582057D620, 16 bytes long.
 Data: <&#160; X X           > A0 17 58 20 58 02 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x00000258205817A0, 40 bytes long.
 Data: < &#214;W X   &#176;&#251;W X   > 20 D6 57 20 58 02 00 00 B0 FB 57 20 58 02 00 00 
{78} normal block at 0x000002582057D5D0, 16 bytes long.
 Data: < &#234;c&#216;&#246;           > 80 EA 63 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000002582057DE90, 16 bytes long.
 Data: <@&#233;c&#216;&#246;           > 40 E9 63 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000002582057D580, 16 bytes long.
 Data: <&#248;W`&#216;&#246;           > F8 57 60 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000002582057DF80, 16 bytes long.
 Data: <&#216;W`&#216;&#246;           > D8 57 60 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002582057D710, 16 bytes long.
 Data: <P `&#216;&#246;           > 50 04 60 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002582057DB70, 16 bytes long.
 Data: <0 `&#216;&#246;           > 30 04 60 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002582057DCB0, 16 bytes long.
 Data: <&#224; `&#216;&#246;           > E0 02 60 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002582057DB20, 16 bytes long.
 Data: <  `&#216;&#246;           > 10 04 60 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002582057D530, 16 bytes long.
 Data: <p `&#216;&#246;           > 70 04 60 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002582057E250, 16 bytes long.
 Data: < &#192;^&#216;&#246;           > 18 C0 5E D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>