Task 38618974

Name HIF2A_2_A04_A15_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a_2-4-6-RND7481_0
Workunit 31570390
Created 18 Apr 2026, 17:30:20 UTC
Sent 18 Apr 2026, 17:30:22 UTC
Report deadline 23 Apr 2026, 17:30:22 UTC
Received 20 Apr 2026, 11:19:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 400693
Run time 8 hours 51 min
CPU time 8 hours 19 min 20 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 4,172.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 398.57 MB
Peak swap size 3.38 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
21:12:55 (8836): wrapper (7.9.26016): starting
21:12:55 (8836): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A15_0.pdb
QB_A04_A15_0.xml
QB_A04_A15.inpcrd
QB_A04_A15_input.yaml
QB_A04_A15.pdb
QB_A04_A15.prmtop
QB_A04_A15_sys.xml
run.bat
run.sh
21:12:58 (8836): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:12:58 (8836): 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\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 'C:\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
05:59:33 (8836): C:/Windows/system32/cmd.exe exited; CPU time 29960.328125
05:59:33 (8836): called boinc_finish(0)
0 bytes in 0 Free Blocks.
546 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: 357901795 bytes.
Dumping objects ->
{3835132} normal block at 0x000002C8A33A7520, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835121} normal block at 0x000002C8A33A7E50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835110} normal block at 0x000002C8A33A71A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835099} normal block at 0x000002C8A33A72F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835088} normal block at 0x000002C8A33A7130, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835057} normal block at 0x000002C8A4EE5E60, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835046} normal block at 0x000002C8A33D01F0, 145 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) : {3835043} normal block at 0x000002C8A3377C00, 8 bytes long.
 Data: <  &#196;&#164;&#200;   > 00 00 C4 A4 C8 02 00 00 
{3834495} normal block at 0x000002C8A33D0600, 145 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000002C8A33778E0, 8 bytes long.
 Data: <&#208;Y&#247;&#164;&#200;   > D0 59 F7 A4 C8 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002C8A3382940, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002C8A3383880, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000002C8A3384790, 16 bytes long.
 Data: < N8&#163;&#200;           > 18 4E 38 A3 C8 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002C8A3384150, 16 bytes long.
 Data: <&#240;M8&#163;&#200;           > F0 4D 38 A3 C8 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002C8A337C840, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000002C8A3383A20, 16 bytes long.
 Data: <&#200;M8&#163;&#200;           > C8 4D 38 A3 C8 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002C8A3384420, 16 bytes long.
 Data: <&#160;M8&#163;&#200;           > A0 4D 38 A3 C8 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002C8A33847E0, 16 bytes long.
 Data: <xM8&#163;&#200;           > 78 4D 38 A3 C8 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002C8A3383D40, 16 bytes long.
 Data: <PM8&#163;&#200;           > 50 4D 38 A3 C8 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002C8A337E520, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000002C8A3384740, 16 bytes long.
 Data: < 88&#163;&#200;           > 18 38 38 A3 C8 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002C8A337CB40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000002C8A3383980, 16 bytes long.
 Data: <&#240;78&#163;&#200;           > F0 37 38 A3 C8 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002C8A3383CF0, 16 bytes long.
 Data: <&#200;78&#163;&#200;           > C8 37 38 A3 C8 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002C8A3384100, 16 bytes long.
 Data: <&#160;78&#163;&#200;           > A0 37 38 A3 C8 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002C8A3384060, 16 bytes long.
 Data: <x78&#163;&#200;           > 78 37 38 A3 C8 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002C8A3383AC0, 16 bytes long.
 Data: <P78&#163;&#200;           > 50 37 38 A3 C8 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002C8A33846F0, 16 bytes long.
 Data: <(78&#163;&#200;           > 28 37 38 A3 C8 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002C8A337C300, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000002C8A33843D0, 16 bytes long.
 Data: < 78&#163;&#200;           > 00 37 38 A3 C8 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002C8A3383700, 320 bytes long.
 Data: <&#208;C8&#163;&#200;    &#195;7&#163;&#200;   > D0 43 38 A3 C8 02 00 00 00 C3 37 A3 C8 02 00 00 
{273} normal block at 0x000002C8A33848D0, 16 bytes long.
 Data: <0M8&#163;&#200;           > 30 4D 38 A3 C8 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002C8A33846A0, 16 bytes long.
 Data: < M8&#163;&#200;           > 08 4D 38 A3 C8 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002C8A337CC00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000002C8A3384330, 16 bytes long.
 Data: <&#224;L8&#163;&#200;           > E0 4C 38 A3 C8 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002C8A337CAE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000002C8A3383B10, 16 bytes long.
 Data: <(L8&#163;&#200;           > 28 4C 38 A3 C8 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002C8A3384650, 16 bytes long.
 Data: < L8&#163;&#200;           > 00 4C 38 A3 C8 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002C8A3384510, 16 bytes long.
 Data: <&#216;K8&#163;&#200;           > D8 4B 38 A3 C8 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002C8A33842E0, 16 bytes long.
 Data: <&#176;K8&#163;&#200;           > B0 4B 38 A3 C8 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002C8A3384880, 16 bytes long.
 Data: < K8&#163;&#200;           > 88 4B 38 A3 C8 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002C8A3384290, 16 bytes long.
 Data: <`K8&#163;&#200;           > 60 4B 38 A3 C8 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002C8A3384380, 16 bytes long.
 Data: <p&#230;7&#163;&#200;           > 70 E6 37 A3 C8 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002C8A337E670, 40 bytes long.
 Data: < C8&#163;&#200;   `^&#238;&#164;&#200;   > 80 43 38 A3 C8 02 00 00 60 5E EE A4 C8 02 00 00 
{259} normal block at 0x000002C8A3384600, 16 bytes long.
 Data: <@K8&#163;&#200;           > 40 4B 38 A3 C8 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002C8A3384010, 16 bytes long.
 Data: < K8&#163;&#200;           > 18 4B 38 A3 C8 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002C8A337CCC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000002C8A3383FC0, 16 bytes long.
 Data: <&#240;J8&#163;&#200;           > F0 4A 38 A3 C8 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002C8A3384AF0, 992 bytes long.
 Data: <&#192;?8&#163;&#200;   &#192;&#204;7&#163;&#200;   > C0 3F 38 A3 C8 02 00 00 C0 CC 37 A3 C8 02 00 00 
{91} normal block at 0x000002C8A337C5A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000002C8A3377F20, 16 bytes long.
 Data: <&#192;&#231;7&#163;&#200;           > C0 E7 37 A3 C8 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002C8A337E7C0, 40 bytes long.
 Data: <  7&#163;&#200;   &#160;&#197;7&#163;&#200;   > 20 7F 37 A3 C8 02 00 00 A0 C5 37 A3 C8 02 00 00 
{68} normal block at 0x000002C8A33781F0, 16 bytes long.
 Data: < &#234;	i&#247;           > 80 EA 09 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002C8A33776B0, 16 bytes long.
 Data: <@&#233;	i&#247;           > 40 E9 09 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002C8A33775C0, 16 bytes long.
 Data: <&#248;W i&#247;           > F8 57 06 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002C8A3377610, 16 bytes long.
 Data: <&#216;W i&#247;           > D8 57 06 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002C8A3377B60, 16 bytes long.
 Data: <P  i&#247;           > 50 04 06 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002C8A3377840, 16 bytes long.
 Data: <0  i&#247;           > 30 04 06 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002C8A3377570, 16 bytes long.
 Data: <&#224;  i&#247;           > E0 02 06 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002C8A33784C0, 16 bytes long.
 Data: <   i&#247;           > 10 04 06 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002C8A3377D40, 16 bytes long.
 Data: <p  i&#247;           > 70 04 06 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002C8A33783D0, 16 bytes long.
 Data: < &#192; i&#247;           > 18 C0 04 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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