Task 38582347

Name HIF2A_A21_A06_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND0332_0
Workunit 31546672
Created 13 Dec 2025, 2:24:20 UTC
Sent 13 Dec 2025, 2:24:41 UTC
Report deadline 18 Dec 2025, 2:24:41 UTC
Received 13 Dec 2025, 10:45:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632103
Run time 2 hours 43 min 53 sec
CPU time 2 hours 43 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,120.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 460.04 MB
Peak swap size 9.64 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
09:05:50 (12092): wrapper (7.9.26016): starting
09:05:50 (12092): 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
09:05:51 (12092): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:05:51 (12092): 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\2\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\2\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
11:44:24 (12092): C:/Windows/system32/cmd.exe exited; CPU time 9833.125000
11:44:24 (12092): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 113083105 bytes.
Dumping objects ->
{3835364} normal block at 0x0000021F99710D10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835353} normal block at 0x0000021F99710F40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835342} normal block at 0x0000021F99711020, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835331} normal block at 0x0000021F997112C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835320} normal block at 0x0000021F99711480, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835289} normal block at 0x0000021F997BD1E0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835278} normal block at 0x0000021F997B4A10, 180 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) : {3835275} normal block at 0x0000021F97BD7FE0, 8 bytes long.
 Data: <  `     > 00 00 60 99 1F 02 00 00 
{3834622} normal block at 0x0000021F997B4B00, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833977} normal block at 0x0000021F97BD79F0, 8 bytes long.
 Data: <P z     > 50 90 7A 99 1F 02 00 00 
..\zip\boinc_zip.cpp(122) : {320} normal block at 0x0000021F97BE2DD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000021F97BDD530, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{304} normal block at 0x0000021F97BE4680, 16 bytes long.
 Data: <HQ&#190;&#151;            > 48 51 BE 97 1F 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000021F97BE4590, 16 bytes long.
 Data: < Q&#190;&#151;            > 20 51 BE 97 1F 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000021F97BDC6C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{301} normal block at 0x0000021F97BE4DB0, 16 bytes long.
 Data: <&#248;P&#190;&#151;            > F8 50 BE 97 1F 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000021F97BE4D60, 16 bytes long.
 Data: <&#208;P&#190;&#151;            > D0 50 BE 97 1F 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000021F97BE4090, 16 bytes long.
 Data: <&#168;P&#190;&#151;            > A8 50 BE 97 1F 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000021F97BE4540, 16 bytes long.
 Data: < P&#190;&#151;            > 80 50 BE 97 1F 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000021F97BDDC40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{296} normal block at 0x0000021F97BE4A90, 16 bytes long.
 Data: < &#204;&#188;&#151;            > 98 CC BC 97 1F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021F97BDC900, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{294} normal block at 0x0000021F97BE4040, 16 bytes long.
 Data: <p&#204;&#188;&#151;            > 70 CC BC 97 1F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021F97BE44A0, 16 bytes long.
 Data: <H&#204;&#188;&#151;            > 48 CC BC 97 1F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021F97BE4360, 16 bytes long.
 Data: < &#204;&#188;&#151;            > 20 CC BC 97 1F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021F97BE47C0, 16 bytes long.
 Data: <&#248;&#203;&#188;&#151;            > F8 CB BC 97 1F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021F97BE3F00, 16 bytes long.
 Data: <&#208;&#203;&#188;&#151;            > D0 CB BC 97 1F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021F97BE4450, 16 bytes long.
 Data: <&#168;&#203;&#188;&#151;            > A8 CB BC 97 1F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021F97BDCB40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{286} normal block at 0x0000021F97BE4C20, 16 bytes long.
 Data: < &#203;&#188;&#151;            > 80 CB BC 97 1F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021F97BCCB80, 320 bytes long.
 Data: < L&#190;&#151;    @&#203;&#189;&#151;    > 20 4C BE 97 1F 02 00 00 40 CB BD 97 1F 02 00 00 
{284} normal block at 0x0000021F97BE46D0, 16 bytes long.
 Data: <`P&#190;&#151;            > 60 50 BE 97 1F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021F97BE4A40, 16 bytes long.
 Data: <8P&#190;&#151;            > 38 50 BE 97 1F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021F97BDC960, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{281} normal block at 0x0000021F97BE42C0, 16 bytes long.
 Data: < P&#190;&#151;            > 10 50 BE 97 1F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021F97BDC5A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{279} normal block at 0x0000021F97BE4270, 16 bytes long.
 Data: <XO&#190;&#151;            > 58 4F BE 97 1F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021F97BE4220, 16 bytes long.
 Data: <0O&#190;&#151;            > 30 4F BE 97 1F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021F97BE4400, 16 bytes long.
 Data: < O&#190;&#151;            > 08 4F BE 97 1F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021F97BE49A0, 16 bytes long.
 Data: <&#224;N&#190;&#151;            > E0 4E BE 97 1F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021F97BE4860, 16 bytes long.
 Data: <&#184;N&#190;&#151;            > B8 4E BE 97 1F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021F97BE49F0, 16 bytes long.
 Data: < N&#190;&#151;            > 90 4E BE 97 1F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021F97BE4B30, 16 bytes long.
 Data: <&#192;&#216;&#189;&#151;            > C0 D8 BD 97 1F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021F97BDD8C0, 40 bytes long.
 Data: <0K&#190;&#151;    &#224;&#209;{     > 30 4B BE 97 1F 02 00 00 E0 D1 7B 99 1F 02 00 00 
{270} normal block at 0x0000021F97BE4630, 16 bytes long.
 Data: <pN&#190;&#151;            > 70 4E BE 97 1F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021F97BE41D0, 16 bytes long.
 Data: <HN&#190;&#151;            > 48 4E BE 97 1F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021F97BDC360, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{267} normal block at 0x0000021F97BE4130, 16 bytes long.
 Data: < N&#190;&#151;            > 20 4E BE 97 1F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021F97BE4E20, 992 bytes long.
 Data: <0A&#190;&#151;    `&#195;&#189;&#151;    > 30 41 BE 97 1F 02 00 00 60 C3 BD 97 1F 02 00 00 
{102} normal block at 0x0000021F97BDCAE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{101} normal block at 0x0000021F97BD76D0, 16 bytes long.
 Data: <&#176;&#220;&#189;&#151;            > B0 DC BD 97 1F 02 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x0000021F97BDDCB0, 40 bytes long.
 Data: <&#208;v&#189;&#151;    &#224;&#202;&#189;&#151;    > D0 76 BD 97 1F 02 00 00 E0 CA BD 97 1F 02 00 00 
{79} normal block at 0x0000021F97BD79A0, 16 bytes long.
 Data: < &#234; &#165;&#246;           > 80 EA 1F A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x0000021F97BD78B0, 16 bytes long.
 Data: <@&#233; &#165;&#246;           > 40 E9 1F A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000021F97BD7860, 16 bytes long.
 Data: <&#248;W &#165;&#246;           > F8 57 1C A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000021F97BD7F90, 16 bytes long.
 Data: <&#216;W &#165;&#246;           > D8 57 1C A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000021F97BD7590, 16 bytes long.
 Data: <P  &#165;&#246;           > 50 04 1C A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000021F97BD7D60, 16 bytes long.
 Data: <0  &#165;&#246;           > 30 04 1C A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000021F97BD74A0, 16 bytes long.
 Data: <&#224;  &#165;&#246;           > E0 02 1C A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000021F97BD73B0, 16 bytes long.
 Data: <   &#165;&#246;           > 10 04 1C A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000021F97BD74F0, 16 bytes long.
 Data: <p  &#165;&#246;           > 70 04 1C A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000021F97BD7810, 16 bytes long.
 Data: < &#192; &#165;&#246;           > 18 C0 1A A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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