Task 38581456

Name HIF2A_A26_A20_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND4023_0
Workunit 31545978
Created 12 Dec 2025, 10:48:49 UTC
Sent 12 Dec 2025, 10:48:57 UTC
Report deadline 17 Dec 2025, 10:48:57 UTC
Received 12 Dec 2025, 20:49:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630359
Run time 3 hours 10 min 59 sec
CPU time 3 hours 3 min 13 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 487.91 MB
Peak swap size 12.50 GB
Peak disk usage 2.94 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:39:41 (197868): wrapper (7.9.26016): starting
10:39:41 (197868): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A20_0.pdb
QB_A26_A20_0.xml
QB_A26_A20_equil.pdb
QB_A26_A20.inpcrd
QB_A26_A20_input.yaml
QB_A26_A20_mdlambda.pdb
QB_A26_A20_min.pdb
QB_A26_A20_npt.pdb
QB_A26_A20.pdb
QB_A26_A20.prmtop
QB_A26_A20_sys.xml
QB_A26_A20_therm.pdb
run.bat
run.sh
10:39:42 (197868): Library/usr/bin/tar.exe exited; CPU time 0.031250
10:39:42 (197868): 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\26\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\26\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
13:49:17 (197868): C:/Windows/system32/cmd.exe exited; CPU time 10993.609375
13:49:17 (197868): 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: 237042012 bytes.
Dumping objects ->
{3835633} normal block at 0x000002AA19CEE250, 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 0x000002AA19CEDF40, 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 0x000002AA19CEDA00, 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 0x000002AA19CEDED0, 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 0x000002AA17F75F40, 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 0x000002AA19D3B220, 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 0x000002AA19D4CBC0, 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 0x000002AA17F6CFF0, 8 bytes long.
 Data: <  Z &#170;   > 00 00 5A 18 AA 02 00 00 
{3834735} normal block at 0x000002AA19D4D660, 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 0x000002AA17F6D040, 8 bytes long.
 Data: <pF&#217; &#170;   > 70 46 D9 19 AA 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000002AA17F61FF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002AA17F5E810, 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 0x000002AA17F76330, 16 bytes long.
 Data: < t&#247; &#170;           > 88 74 F7 17 AA 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002AA17F76510, 16 bytes long.
 Data: <`t&#247; &#170;           > 60 74 F7 17 AA 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002AA17F6F680, 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 0x000002AA17F76290, 16 bytes long.
 Data: <8t&#247; &#170;           > 38 74 F7 17 AA 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002AA17F761F0, 16 bytes long.
 Data: < t&#247; &#170;           > 10 74 F7 17 AA 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002AA17F77050, 16 bytes long.
 Data: <&#232;s&#247; &#170;           > E8 73 F7 17 AA 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002AA17F76FB0, 16 bytes long.
 Data: <&#192;s&#247; &#170;           > C0 73 F7 17 AA 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002AA17F76090, 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 0x000002AA17F76E70, 16 bytes long.
 Data: <&#184; &#246; &#170;           > B8 14 F6 17 AA 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002AA17F6FDA0, 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 0x000002AA17F76E20, 16 bytes long.
 Data: <  &#246; &#170;           > 90 14 F6 17 AA 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002AA17F766F0, 16 bytes long.
 Data: <h &#246; &#170;           > 68 14 F6 17 AA 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002AA17F76790, 16 bytes long.
 Data: <@ &#246; &#170;           > 40 14 F6 17 AA 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002AA17F76DD0, 16 bytes long.
 Data: <  &#246; &#170;           > 18 14 F6 17 AA 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002AA17F76650, 16 bytes long.
 Data: <&#240; &#246; &#170;           > F0 13 F6 17 AA 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002AA17F76D80, 16 bytes long.
 Data: <&#200; &#246; &#170;           > C8 13 F6 17 AA 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002AA17F6FF80, 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 0x000002AA17F76C40, 16 bytes long.
 Data: <&#160; &#246; &#170;           > A0 13 F6 17 AA 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002AA17F613A0, 320 bytes long.
 Data: <@l&#247; &#170;    &#255;&#246; &#170;   > 40 6C F7 17 AA 02 00 00 80 FF F6 17 AA 02 00 00 
{280} normal block at 0x000002AA17F76380, 16 bytes long.
 Data: <&#160;s&#247; &#170;           > A0 73 F7 17 AA 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002AA17F77000, 16 bytes long.
 Data: <xs&#247; &#170;           > 78 73 F7 17 AA 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002AA17F6FB00, 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 0x000002AA17F76F60, 16 bytes long.
 Data: <Ps&#247; &#170;           > 50 73 F7 17 AA 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002AA17F700A0, 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 0x000002AA17F762E0, 16 bytes long.
 Data: < r&#247; &#170;           > 98 72 F7 17 AA 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002AA17F76BF0, 16 bytes long.
 Data: <pr&#247; &#170;           > 70 72 F7 17 AA 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002AA17F76600, 16 bytes long.
 Data: <Hr&#247; &#170;           > 48 72 F7 17 AA 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002AA17F76B00, 16 bytes long.
 Data: < r&#247; &#170;           > 20 72 F7 17 AA 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002AA17F76AB0, 16 bytes long.
 Data: <&#248;q&#247; &#170;           > F8 71 F7 17 AA 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002AA17F761A0, 16 bytes long.
 Data: <&#208;q&#247; &#170;           > D0 71 F7 17 AA 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002AA17F76C90, 16 bytes long.
 Data: <&#176;_&#247; &#170;           > B0 5F F7 17 AA 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002AA17F75FB0, 40 bytes long.
 Data: < l&#247; &#170;    &#178;&#211; &#170;   > 90 6C F7 17 AA 02 00 00 20 B2 D3 19 AA 02 00 00 
{266} normal block at 0x000002AA17F76F10, 16 bytes long.
 Data: <&#176;q&#247; &#170;           > B0 71 F7 17 AA 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002AA17F770F0, 16 bytes long.
 Data: < q&#247; &#170;           > 88 71 F7 17 AA 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002AA17F6F6E0, 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 0x000002AA17F76A10, 16 bytes long.
 Data: <`q&#247; &#170;           > 60 71 F7 17 AA 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002AA17F77160, 992 bytes long.
 Data: < j&#247; &#170;   &#224;&#246;&#246; &#170;   > 10 6A F7 17 AA 02 00 00 E0 F6 F6 17 AA 02 00 00 
{98} normal block at 0x000002AA17F6FCE0, 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 0x000002AA17F6D860, 16 bytes long.
 Data: <P[&#247; &#170;           > 50 5B F7 17 AA 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000002AA17F75B50, 40 bytes long.
 Data: <`&#216;&#246; &#170;   &#224;&#252;&#246; &#170;   > 60 D8 F6 17 AA 02 00 00 E0 FC F6 17 AA 02 00 00 
{75} normal block at 0x000002AA17F6CFA0, 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 0x000002AA17F6D360, 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 0x000002AA17F6DBD0, 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 0x000002AA17F6D630, 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 0x000002AA17F6CF00, 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 0x000002AA17F6D8B0, 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 0x000002AA17F6DCC0, 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 0x000002AA17F6D0E0, 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 0x000002AA17F6D220, 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 0x000002AA17F6D1D0, 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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