Task 38581407

Name HIF2A_A21_A06_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND1146_0
Workunit 31545931
Created 12 Dec 2025, 10:47:19 UTC
Sent 12 Dec 2025, 10:47:26 UTC
Report deadline 17 Dec 2025, 10:47:26 UTC
Received 12 Dec 2025, 16:34:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637164
Run time 2 hours 45 min 52 sec
CPU time 2 hours 42 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,359.11 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 546.93 MB
Peak swap size 24.75 GB
Peak disk usage 2.94 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
07:48:00 (49444): wrapper (7.9.26016): starting
07:48:00 (49444): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A06_0.pdb
QB_A21_A06_0.xml
QB_A21_A06_equil.pdb
QB_A21_A06.inpcrd
QB_A21_A06_input.yaml
QB_A21_A06_mdlambda.pdb
QB_A21_A06_min.pdb
QB_A21_A06_npt.pdb
QB_A21_A06.pdb
QB_A21_A06.prmtop
QB_A21_A06_sys.xml
QB_A21_A06_therm.pdb
run.bat
run.sh
07:48:01 (49444): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:48:01 (49444): 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\124\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\124\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
10:32:44 (49444): C:/Windows/system32/cmd.exe exited; CPU time 9735.531250
10:32:44 (49444): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 282922013 bytes.
Dumping objects ->
{3835318} normal block at 0x000001E6E0097DD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835307} normal block at 0x000001E6E0097B30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835296} normal block at 0x000001E6E0097AC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835285} normal block at 0x000001E6E0097A50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835274} normal block at 0x000001E6E00975F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835243} normal block at 0x000001E6E00380D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x000001E6E005E9E0, 102 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) : {3835229} normal block at 0x000001E6DE02D250, 8 bytes long.
 Data: <  _&#222;&#230;   > 00 00 5F DE E6 01 00 00 
{3834578} normal block at 0x000001E6E005EE00, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001E6DE02DE30, 8 bytes long.
 Data: <&#208;1 &#224;&#230;   > D0 31 0A E0 E6 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001E6DE020FC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E6DE021CE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001E6DE0361F0, 16 bytes long.
 Data: < i &#222;&#230;           > 98 69 03 DE E6 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E6DE035DE0, 16 bytes long.
 Data: <pi &#222;&#230;           > 70 69 03 DE E6 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E6DE0314F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001E6DE036600, 16 bytes long.
 Data: <Hi &#222;&#230;           > 48 69 03 DE E6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E6DE0357F0, 16 bytes long.
 Data: < i &#222;&#230;           > 20 69 03 DE E6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E6DE036420, 16 bytes long.
 Data: <&#248;h &#222;&#230;           > F8 68 03 DE E6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E6DE0365B0, 16 bytes long.
 Data: <&#208;h &#222;&#230;           > D0 68 03 DE E6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E6DE033EC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001E6DE035A70, 16 bytes long.
 Data: <(&#255; &#222;&#230;           > 28 FF 01 DE E6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E6DE030EF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001E6DE035700, 16 bytes long.
 Data: < &#255; &#222;&#230;           > 00 FF 01 DE E6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E6DE035ED0, 16 bytes long.
 Data: <&#216;&#254; &#222;&#230;           > D8 FE 01 DE E6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E6DE035840, 16 bytes long.
 Data: <&#176;&#254; &#222;&#230;           > B0 FE 01 DE E6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E6DE0357A0, 16 bytes long.
 Data: < &#254; &#222;&#230;           > 88 FE 01 DE E6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E6DE035CF0, 16 bytes long.
 Data: <`&#254; &#222;&#230;           > 60 FE 01 DE E6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E6DE036380, 16 bytes long.
 Data: <8&#254; &#222;&#230;           > 38 FE 01 DE E6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E6DE0316D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001E6DE0360B0, 16 bytes long.
 Data: < &#254; &#222;&#230;           > 10 FE 01 DE E6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E6DE01FE10, 320 bytes long.
 Data: <&#176;` &#222;&#230;   &#208;  &#222;&#230;   > B0 60 03 DE E6 01 00 00 D0 16 03 DE E6 01 00 00 
{276} normal block at 0x000001E6DE035E30, 16 bytes long.
 Data: <&#176;h &#222;&#230;           > B0 68 03 DE E6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E6DE035C00, 16 bytes long.
 Data: < h &#222;&#230;           > 88 68 03 DE E6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E6DE031130, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001E6DE035F70, 16 bytes long.
 Data: <`h &#222;&#230;           > 60 68 03 DE E6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E6DE031490, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001E6DE0361A0, 16 bytes long.
 Data: <&#168;g &#222;&#230;           > A8 67 03 DE E6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E6DE0362E0, 16 bytes long.
 Data: < g &#222;&#230;           > 80 67 03 DE E6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E6DE035BB0, 16 bytes long.
 Data: <Xg &#222;&#230;           > 58 67 03 DE E6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E6DE035AC0, 16 bytes long.
 Data: <0g &#222;&#230;           > 30 67 03 DE E6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E6DE0364C0, 16 bytes long.
 Data: < g &#222;&#230;           > 08 67 03 DE E6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E6DE035750, 16 bytes long.
 Data: <&#224;f &#222;&#230;           > E0 66 03 DE E6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E6DE036060, 16 bytes long.
 Data: <0? &#222;&#230;           > 30 3F 03 DE E6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E6DE033F30, 40 bytes long.
 Data: <`` &#222;&#230;   &#208;  &#224;&#230;   > 60 60 03 DE E6 01 00 00 D0 80 03 E0 E6 01 00 00 
{262} normal block at 0x000001E6DE036240, 16 bytes long.
 Data: <&#192;f &#222;&#230;           > C0 66 03 DE E6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E6DE035CA0, 16 bytes long.
 Data: < f &#222;&#230;           > 98 66 03 DE E6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E6DE031670, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001E6DE036100, 16 bytes long.
 Data: <pf &#222;&#230;           > 70 66 03 DE E6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E6DE036670, 992 bytes long.
 Data: < a &#222;&#230;   p  &#222;&#230;   > 00 61 03 DE E6 01 00 00 70 16 03 DE E6 01 00 00 
{94} normal block at 0x000001E6DE031010, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001E6DE02D890, 16 bytes long.
 Data: <p= &#222;&#230;           > 70 3D 03 DE E6 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001E6DE033D70, 40 bytes long.
 Data: < &#216; &#222;&#230;      &#222;&#230;   > 90 D8 02 DE E6 01 00 00 10 10 03 DE E6 01 00 00 
{71} normal block at 0x000001E6DE02DDE0, 16 bytes long.
 Data: < &#234;&#172;&#254;&#246;           > 80 EA AC FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E6DE02DB60, 16 bytes long.
 Data: <@&#233;&#172;&#254;&#246;           > 40 E9 AC FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E6DE02D980, 16 bytes long.
 Data: <&#248;W&#169;&#254;&#246;           > F8 57 A9 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E6DE02D7A0, 16 bytes long.
 Data: <&#216;W&#169;&#254;&#246;           > D8 57 A9 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E6DE02DD90, 16 bytes long.
 Data: <P &#169;&#254;&#246;           > 50 04 A9 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E6DE02D750, 16 bytes long.
 Data: <0 &#169;&#254;&#246;           > 30 04 A9 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E6DE02DE80, 16 bytes long.
 Data: <&#224; &#169;&#254;&#246;           > E0 02 A9 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E6DE02DA70, 16 bytes long.
 Data: <  &#169;&#254;&#246;           > 10 04 A9 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E6DE02D3E0, 16 bytes long.
 Data: <p &#169;&#254;&#246;           > 70 04 A9 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E6DE02D660, 16 bytes long.
 Data: < &#192;&#167;&#254;&#246;           > 18 C0 A7 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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