Task 38583441

Name HIF2A_A41_A18_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND3803_0
Workunit 31547575
Created 14 Dec 2025, 5:16:45 UTC
Sent 14 Dec 2025, 5:16:52 UTC
Report deadline 19 Dec 2025, 5:16:52 UTC
Received 14 Dec 2025, 8:37:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630359
Run time 3 hours 19 min 19 sec
CPU time 3 hours 6 min 23 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,400.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 502.40 MB
Peak swap size 12.51 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
22:18:58 (351652): wrapper (7.9.26016): starting
22:18:58 (351652): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A18_0.pdb
QB_A41_A18_0.xml
QB_A41_A18_equil.pdb
QB_A41_A18.inpcrd
QB_A41_A18_input.yaml
QB_A41_A18_mdlambda.pdb
QB_A41_A18_min.pdb
QB_A41_A18_npt.pdb
QB_A41_A18.pdb
QB_A41_A18.prmtop
QB_A41_A18_sys.xml
QB_A41_A18_therm.pdb
run.bat
run.sh
22:18:59 (351652): Library/usr/bin/tar.exe exited; CPU time 0.031250
22:18:59 (351652): 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\28\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\28\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
01:36:50 (351652): C:/Windows/system32/cmd.exe exited; CPU time 11183.515625
01:36:50 (351652): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 245162902 bytes.
Dumping objects ->
{3835633} normal block at 0x000001C3E17ACA50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835622} normal block at 0x000001C3E17ACC80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835611} normal block at 0x000001C3E17AD3F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835600} normal block at 0x000001C3E17AD380, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835589} normal block at 0x000001C3DFAF4D90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835558} normal block at 0x000001C3E17F92C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835547} normal block at 0x000001C3E180D400, 85 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) : {3835544} normal block at 0x000001C3DFAED890, 8 bytes long.
 Data: <   &#224;&#195;   > 00 00 06 E0 C3 01 00 00 
{3834735} normal block at 0x000001C3E180CE60, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x000001C3DFAEE060, 8 bytes long.
 Data: <0&#215;&#173;&#223;&#195;   > 30 D7 AD DF C3 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001C3DFAE1030, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001C3DFAE21C0, 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 0x000001C3DFAF58A0, 16 bytes long.
 Data: <&#216;f&#175;&#223;&#195;           > D8 66 AF DF C3 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001C3DFAF5800, 16 bytes long.
 Data: <&#176;f&#175;&#223;&#195;           > B0 66 AF DF C3 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001C3DFAEFF40, 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 0x000001C3DFAF57B0, 16 bytes long.
 Data: < f&#175;&#223;&#195;           > 88 66 AF DF C3 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C3DFAF5760, 16 bytes long.
 Data: <`f&#175;&#223;&#195;           > 60 66 AF DF C3 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C3DFAF5D50, 16 bytes long.
 Data: <8f&#175;&#223;&#195;           > 38 66 AF DF C3 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C3DFAF5D00, 16 bytes long.
 Data: < f&#175;&#223;&#195;           > 10 66 AF DF C3 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C3DFAF4BD0, 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 0x000001C3DFAF5B20, 16 bytes long.
 Data: <&#232;&#180;&#173;&#223;&#195;           > E8 B4 AD DF C3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C3DFAEF4C0, 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 0x000001C3DFAF5AD0, 16 bytes long.
 Data: <&#192;&#180;&#173;&#223;&#195;           > C0 B4 AD DF C3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C3DFAF5710, 16 bytes long.
 Data: < &#180;&#173;&#223;&#195;           > 98 B4 AD DF C3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C3DFAF54E0, 16 bytes long.
 Data: <p&#180;&#173;&#223;&#195;           > 70 B4 AD DF C3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C3DFAF5440, 16 bytes long.
 Data: <H&#180;&#173;&#223;&#195;           > 48 B4 AD DF C3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C3DFAF5490, 16 bytes long.
 Data: < &#180;&#173;&#223;&#195;           > 20 B4 AD DF C3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C3DFAF53F0, 16 bytes long.
 Data: <&#248;&#179;&#173;&#223;&#195;           > F8 B3 AD DF C3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C3DFAEFB20, 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 0x000001C3DFAF6340, 16 bytes long.
 Data: <&#208;&#179;&#173;&#223;&#195;           > D0 B3 AD DF C3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C3DFADB3D0, 320 bytes long.
 Data: <@c&#175;&#223;&#195;    &#251;&#174;&#223;&#195;   > 40 63 AF DF C3 01 00 00 20 FB AE DF C3 01 00 00 
{280} normal block at 0x000001C3DFAF5670, 16 bytes long.
 Data: <&#240;e&#175;&#223;&#195;           > F0 65 AF DF C3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C3DFAF62A0, 16 bytes long.
 Data: <&#200;e&#175;&#223;&#195;           > C8 65 AF DF C3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C3DFAEF6A0, 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 0x000001C3DFAF6070, 16 bytes long.
 Data: <&#160;e&#175;&#223;&#195;           > A0 65 AF DF C3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C3DFAEF8E0, 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 0x000001C3DFAF5E40, 16 bytes long.
 Data: <&#232;d&#175;&#223;&#195;           > E8 64 AF DF C3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C3DFAF6200, 16 bytes long.
 Data: <&#192;d&#175;&#223;&#195;           > C0 64 AF DF C3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C3DFAF5620, 16 bytes long.
 Data: < d&#175;&#223;&#195;           > 98 64 AF DF C3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C3DFAF62F0, 16 bytes long.
 Data: <pd&#175;&#223;&#195;           > 70 64 AF DF C3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C3DFAF6020, 16 bytes long.
 Data: <Hd&#175;&#223;&#195;           > 48 64 AF DF C3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C3DFAF5F30, 16 bytes long.
 Data: < d&#175;&#223;&#195;           > 20 64 AF DF C3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C3DFAF55D0, 16 bytes long.
 Data: <&#224;N&#175;&#223;&#195;           > E0 4E AF DF C3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C3DFAF4EE0, 40 bytes long.
 Data: <&#208;U&#175;&#223;&#195;   &#192;&#146; &#225;&#195;   > D0 55 AF DF C3 01 00 00 C0 92 7F E1 C3 01 00 00 
{266} normal block at 0x000001C3DFAF61B0, 16 bytes long.
 Data: < d&#175;&#223;&#195;           > 00 64 AF DF C3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C3DFAF59E0, 16 bytes long.
 Data: <&#216;c&#175;&#223;&#195;           > D8 63 AF DF C3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C3DFAEFC40, 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 0x000001C3DFAF58F0, 16 bytes long.
 Data: <&#176;c&#175;&#223;&#195;           > B0 63 AF DF C3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C3DFAF63B0, 992 bytes long.
 Data: <&#240;X&#175;&#223;&#195;   @&#252;&#174;&#223;&#195;   > F0 58 AF DF C3 01 00 00 40 FC AE DF C3 01 00 00 
{98} normal block at 0x000001C3DFAEFE80, 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 0x000001C3DFAEDA20, 16 bytes long.
 Data: <&#240;J&#175;&#223;&#195;           > F0 4A AF DF C3 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001C3DFAF4AF0, 40 bytes long.
 Data: < &#218;&#174;&#223;&#195;    &#254;&#174;&#223;&#195;   > 20 DA AE DF C3 01 00 00 80 FE AE DF C3 01 00 00 
{75} normal block at 0x000001C3DFAED160, 16 bytes long.
 Data: < &#234;vV&#246;           > 80 EA 76 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001C3DFAEDED0, 16 bytes long.
 Data: <@&#233;vV&#246;           > 40 E9 76 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001C3DFAED520, 16 bytes long.
 Data: <&#248;WsV&#246;           > F8 57 73 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001C3DFAED840, 16 bytes long.
 Data: <&#216;WsV&#246;           > D8 57 73 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001C3DFAEDCF0, 16 bytes long.
 Data: <P sV&#246;           > 50 04 73 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C3DFAEDF20, 16 bytes long.
 Data: <0 sV&#246;           > 30 04 73 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C3DFAEDF70, 16 bytes long.
 Data: <&#224; sV&#246;           > E0 02 73 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C3DFAEDE80, 16 bytes long.
 Data: <  sV&#246;           > 10 04 73 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C3DFAEDE30, 16 bytes long.
 Data: <p sV&#246;           > 70 04 73 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C3DFAED2A0, 16 bytes long.
 Data: < &#192;qV&#246;           > 18 C0 71 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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