Task 38583543

Name HIF2A_A07_A04_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND2880_0
Workunit 31547645
Created 14 Dec 2025, 8:16:58 UTC
Sent 14 Dec 2025, 8:16:59 UTC
Report deadline 19 Dec 2025, 8:16:59 UTC
Received 14 Dec 2025, 11:41:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 624436
Run time 3 hours 24 min 3 sec
CPU time 3 hours 31 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 37,477.36 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 509.51 MB
Peak swap size 24.73 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
09:18:16 (23160): wrapper (7.9.26016): starting
09:18:16 (23160): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A04_0.pdb
QB_A07_A04_0.xml
QB_A07_A04_equil.pdb
QB_A07_A04.inpcrd
QB_A07_A04_input.yaml
QB_A07_A04_mdlambda.pdb
QB_A07_A04_min.pdb
QB_A07_A04_npt.pdb
QB_A07_A04.pdb
QB_A07_A04.prmtop
QB_A07_A04_sys.xml
QB_A07_A04_therm.pdb
run.bat
run.sh
09:18:17 (23160): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:18:17 (23160): 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\133\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\133\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
12:40:00 (23160): C:/Windows/system32/cmd.exe exited; CPU time 12703.890625
12:40:00 (23160): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 350053469 bytes.
Dumping objects ->
{3835223} normal block at 0x0000000002706BE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x00000000027065C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835201} normal block at 0x0000000002706F60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835190} normal block at 0x0000000002707120, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835179} normal block at 0x00000000004CCA80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835148} normal block at 0x00000000026A96D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835137} normal block at 0x0000000002601330, 140 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) : {3835134} normal block at 0x00000000004C5B90, 8 bytes long.
 Data: <        > 00 00 1A 00 00 00 00 00 
{3834532} normal block at 0x0000000002601260, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x00000000004C5960, 8 bytes long.
 Data: <`&#235;Z     > 60 EB 5A 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000000004CE480, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000000004C89E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x00000000004CF9C0, 16 bytes long.
 Data: <h M             > 68 08 4D 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000000004D0230, 16 bytes long.
 Data: <@ M             > 40 08 4D 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000000004C9810, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x00000000004CFBA0, 16 bytes long.
 Data: <  M             > 18 08 4D 00 00 00 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000000004CFF10, 16 bytes long.
 Data: <&#240; M             > F0 07 4D 00 00 00 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000000004CF600, 16 bytes long.
 Data: <&#200; M             > C8 07 4D 00 00 00 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000000004CF3D0, 16 bytes long.
 Data: <&#160; M             > A0 07 4D 00 00 00 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000000004CCE00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x00000000004D01E0, 16 bytes long.
 Data: <x&#137;L             > 78 89 4C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000000004C9BD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x00000000004CFD80, 16 bytes long.
 Data: <P&#137;L             > 50 89 4C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000000004CFB50, 16 bytes long.
 Data: <(&#137;L             > 28 89 4C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000000004CF4C0, 16 bytes long.
 Data: < &#137;L             > 00 89 4C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000000004CF5B0, 16 bytes long.
 Data: <&#216; L             > D8 88 4C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000000004CFA60, 16 bytes long.
 Data: <&#176; L             > B0 88 4C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000000004CF560, 16 bytes long.
 Data: <  L             > 88 88 4C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000000004C98D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x00000000004CF740, 16 bytes long.
 Data: <` L             > 60 88 4C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000000004C8860, 320 bytes long.
 Data: <@&#247;L     &#208; L     > 40 F7 4C 00 00 00 00 00 D0 98 4C 00 00 00 00 00 
{269} normal block at 0x00000000004CF790, 16 bytes long.
 Data: <  M             > 80 07 4D 00 00 00 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000000004CF830, 16 bytes long.
 Data: <X M             > 58 07 4D 00 00 00 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000000004C95D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x00000000004CFEC0, 16 bytes long.
 Data: <0 M             > 30 07 4D 00 00 00 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000000004C8D90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x00000000004CFF60, 16 bytes long.
 Data: <x M             > 78 06 4D 00 00 00 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000000004CF510, 16 bytes long.
 Data: <P M             > 50 06 4D 00 00 00 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000000004CFB00, 16 bytes long.
 Data: <( M             > 28 06 4D 00 00 00 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000000004D0050, 16 bytes long.
 Data: <  M             > 00 06 4D 00 00 00 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000000004D0190, 16 bytes long.
 Data: <&#216; M             > D8 05 4D 00 00 00 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000000004CF470, 16 bytes long.
 Data: <&#176; M             > B0 05 4D 00 00 00 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000000004CF970, 16 bytes long.
 Data: <&#160;&#201;L             > A0 C9 4C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000000004CC9A0, 40 bytes long.
 Data: <p&#249;L     &#208;&#150;j     > 70 F9 4C 00 00 00 00 00 D0 96 6A 02 00 00 00 00 
{255} normal block at 0x00000000004CF420, 16 bytes long.
 Data: <  M             > 90 05 4D 00 00 00 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000000004CF7E0, 16 bytes long.
 Data: <h M             > 68 05 4D 00 00 00 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000000004C93F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x00000000004D0320, 16 bytes long.
 Data: <@ M             > 40 05 4D 00 00 00 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000000004D0540, 992 bytes long.
 Data: <  M     &#240;&#147;L     > 20 03 4D 00 00 00 00 00 F0 93 4C 00 00 00 00 00 
{87} normal block at 0x00000000004C8EB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x00000000004C5F00, 16 bytes long.
 Data: <`&#203;L             > 60 CB 4C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x00000000004CCB60, 40 bytes long.
 Data: < _L     &#176;&#142;L     > 00 5F 4C 00 00 00 00 00 B0 8E 4C 00 00 00 00 00 
{64} normal block at 0x00000000004C64A0, 16 bytes long.
 Data: < &#234;&#246;&#240;&#247;           > 80 EA F6 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000000004C5C80, 16 bytes long.
 Data: <@&#233;&#246;&#240;&#247;           > 40 E9 F6 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000000004C5730, 16 bytes long.
 Data: <&#248;W&#243;&#240;&#247;           > F8 57 F3 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000000004C5A00, 16 bytes long.
 Data: <&#216;W&#243;&#240;&#247;           > D8 57 F3 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000000004C6180, 16 bytes long.
 Data: <P &#243;&#240;&#247;           > 50 04 F3 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000000004C65E0, 16 bytes long.
 Data: <0 &#243;&#240;&#247;           > 30 04 F3 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000000004C5AA0, 16 bytes long.
 Data: <&#224; &#243;&#240;&#247;           > E0 02 F3 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000000004C6590, 16 bytes long.
 Data: <  &#243;&#240;&#247;           > 10 04 F3 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000000004C6270, 16 bytes long.
 Data: <p &#243;&#240;&#247;           > 70 04 F3 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000000004C5FF0, 16 bytes long.
 Data: < &#192;&#241;&#240;&#247;           > 18 C0 F1 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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