Task 38607406

Name hif2a_A04_A40_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND3063_0
Workunit 31560899
Created 14 Apr 2026, 10:17:13 UTC
Sent 14 Apr 2026, 10:17:24 UTC
Report deadline 19 Apr 2026, 10:17:24 UTC
Received 15 Apr 2026, 14:31:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 575758
Run time 12 hours 34 min 34 sec
CPU time 10 hours 43 min
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 515.54 MB
Peak swap size 5.05 GB
Peak disk usage 3.78 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
03:25:07 (15776): wrapper (7.9.26016): starting
03:25:07 (15776): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A40_0.pdb
QB_A04_A40_0.xml
QB_A04_A40.inpcrd
QB_A04_A40_input.yaml
QB_A04_A40.pdb
QB_A04_A40.prmtop
QB_A04_A40_sys.xml
run.bat
run.sh
03:25:11 (15776): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:25:11 (15776): 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
16:29:36 (15776): C:/Windows/system32/cmd.exe exited; CPU time 38580.125000
16:29:36 (15776): 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: 972888607 bytes.
Dumping objects ->
{3835453} normal block at 0x000002D28E3598F0, 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 0x000002D28E359810, 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 0x000002D28E359C70, 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 0x000002D28E359C00, 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 0x000002D28E359180, 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 0x000002D290015B20, 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 0x000002D28E32E160, 8 bytes long.
 Data: <  v&#142;&#210;   > 00 00 76 8E D2 02 00 00 
{3833975} normal block at 0x000002D28E32D7B0, 8 bytes long.
 Data: < &#221;1&#142;&#210;   > 10 DD 31 8E D2 02 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x000002D28E321500, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000002D28E322050, 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 0x000002D28E3365C0, 16 bytes long.
 Data: < m3&#142;&#210;           > 18 6D 33 8E D2 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000002D28E336570, 16 bytes long.
 Data: <&#240;l3&#142;&#210;           > F0 6C 33 8E D2 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002D28E32FEB0, 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 0x000002D28E3363E0, 16 bytes long.
 Data: <&#200;l3&#142;&#210;           > C8 6C 33 8E D2 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002D28E335DA0, 16 bytes long.
 Data: <&#160;l3&#142;&#210;           > A0 6C 33 8E D2 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002D28E335D50, 16 bytes long.
 Data: <xl3&#142;&#210;           > 78 6C 33 8E D2 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002D28E335DF0, 16 bytes long.
 Data: <Pl3&#142;&#210;           > 50 6C 33 8E D2 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002D28E3317A0, 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 0x000002D28E336480, 16 bytes long.
 Data: <8-2&#142;&#210;           > 38 2D 32 8E D2 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002D28E32FF70, 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 0x000002D28E3367A0, 16 bytes long.
 Data: < -2&#142;&#210;           > 10 2D 32 8E D2 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002D28E336160, 16 bytes long.
 Data: <&#232;,2&#142;&#210;           > E8 2C 32 8E D2 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002D28E336430, 16 bytes long.
 Data: <&#192;,2&#142;&#210;           > C0 2C 32 8E D2 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002D28E336890, 16 bytes long.
 Data: < ,2&#142;&#210;           > 98 2C 32 8E D2 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002D28E3364D0, 16 bytes long.
 Data: <p,2&#142;&#210;           > 70 2C 32 8E D2 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002D28E335C60, 16 bytes long.
 Data: <H,2&#142;&#210;           > 48 2C 32 8E D2 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002D28E32FC10, 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 0x000002D28E336110, 16 bytes long.
 Data: < ,2&#142;&#210;           > 20 2C 32 8E D2 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002D28E322C20, 320 bytes long.
 Data: < a3&#142;&#210;    &#252;2&#142;&#210;   > 10 61 33 8E D2 02 00 00 10 FC 32 8E D2 02 00 00 
{283} normal block at 0x000002D28E336070, 16 bytes long.
 Data: <0l3&#142;&#210;           > 30 6C 33 8E D2 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002D28E335D00, 16 bytes long.
 Data: < l3&#142;&#210;           > 08 6C 33 8E D2 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002D28E32F730, 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 0x000002D28E336520, 16 bytes long.
 Data: <&#224;k3&#142;&#210;           > E0 6B 33 8E D2 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002D28E32FDF0, 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 0x000002D28E335CB0, 16 bytes long.
 Data: <(k3&#142;&#210;           > 28 6B 33 8E D2 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002D28E336750, 16 bytes long.
 Data: < k3&#142;&#210;           > 00 6B 33 8E D2 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002D28E335F30, 16 bytes long.
 Data: <&#216;j3&#142;&#210;           > D8 6A 33 8E D2 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002D28E335FD0, 16 bytes long.
 Data: <&#176;j3&#142;&#210;           > B0 6A 33 8E D2 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002D28E335C10, 16 bytes long.
 Data: < j3&#142;&#210;           > 88 6A 33 8E D2 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002D28E336020, 16 bytes long.
 Data: <`j3&#142;&#210;           > 60 6A 33 8E D2 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002D28E335B70, 16 bytes long.
 Data: <  3&#142;&#210;           > 80 11 33 8E D2 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002D28E331180, 40 bytes long.
 Data: <p[3&#142;&#210;    [  &#210;   > 70 5B 33 8E D2 02 00 00 20 5B 01 90 D2 02 00 00 
{269} normal block at 0x000002D28E3366B0, 16 bytes long.
 Data: <@j3&#142;&#210;           > 40 6A 33 8E D2 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002D28E335EE0, 16 bytes long.
 Data: < j3&#142;&#210;           > 18 6A 33 8E D2 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002D28E32FD30, 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 0x000002D28E335F80, 16 bytes long.
 Data: <&#240;i3&#142;&#210;           > F0 69 33 8E D2 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002D28E3369F0, 992 bytes long.
 Data: < _3&#142;&#210;   0&#253;2&#142;&#210;   > 80 5F 33 8E D2 02 00 00 30 FD 32 8E D2 02 00 00 
{101} normal block at 0x000002D28E330330, 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 0x000002D28E32DFD0, 16 bytes long.
 Data: <P 3&#142;&#210;           > 50 16 33 8E D2 02 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x000002D28E331650, 40 bytes long.
 Data: <&#208;&#223;2&#142;&#210;   0 3&#142;&#210;   > D0 DF 32 8E D2 02 00 00 30 03 33 8E D2 02 00 00 
{78} normal block at 0x000002D28E32E070, 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 0x000002D28E32DE90, 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 0x000002D28E32DA80, 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 0x000002D28E32E0C0, 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 0x000002D28E32D940, 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 0x000002D28E32DB70, 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 0x000002D28E32DE40, 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 0x000002D28E32E2A0, 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 0x000002D28E32DEE0, 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 0x000002D28E32D580, 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>
]]>


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