Task 38581906

Name HIF2A_A40_A25_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND8357_0
Workunit 31546300
Created 12 Dec 2025, 17:11:07 UTC
Sent 12 Dec 2025, 17:11:14 UTC
Report deadline 17 Dec 2025, 17:11:14 UTC
Received 12 Dec 2025, 19:40:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639244
Run time 2 hours 27 min 56 sec
CPU time 2 hours 23 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,256.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 468.00 MB
Peak swap size 6.42 GB
Peak disk usage 4.16 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:12:24 (29700): wrapper (7.9.26016): starting
11:12:24 (29700): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A40_A25_0.pdb
QB_A40_A25_0.xml
QB_A40_A25_equil.pdb
QB_A40_A25.inpcrd
QB_A40_A25_input.yaml
QB_A40_A25_mdlambda.pdb
QB_A40_A25_min.pdb
QB_A40_A25_npt.pdb
QB_A40_A25.pdb
QB_A40_A25.prmtop
QB_A40_A25_sys.xml
QB_A40_A25_therm.pdb
run.bat
run.sh
11:12:25 (29700): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:12:25 (29700): 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\6\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\6\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
13:39:45 (29700): C:/Windows/system32/cmd.exe exited; CPU time 8605.140625
13:39:45 (29700): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 198641453 bytes.
Dumping objects ->
{3835570} normal block at 0x00000266CA356810, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835559} normal block at 0x00000266CA356490, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835548} normal block at 0x00000266CA3567A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835537} normal block at 0x00000266CA356260, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835526} normal block at 0x00000266CA356730, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835495} normal block at 0x00000266CBF5C9A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835482} normal block at 0x00000266CA34E950, 8 bytes long.
 Data: <  ~&#202;f   > 00 00 7E CA 66 02 00 00 
{3833959} normal block at 0x00000266CA34E5E0, 8 bytes long.
 Data: <&#176;Z&#254;&#203;f   > B0 5A FE CB 66 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000266CA341550, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000266CA341F30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x00000266CA3575C0, 16 bytes long.
 Data: <x|5&#202;f           > 78 7C 35 CA 66 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000266CA356E40, 16 bytes long.
 Data: <P|5&#202;f           > 50 7C 35 CA 66 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000266CA351F00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x00000266CA357570, 16 bytes long.
 Data: <(|5&#202;f           > 28 7C 35 CA 66 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000266CA3573E0, 16 bytes long.
 Data: < |5&#202;f           > 00 7C 35 CA 66 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000266CA357390, 16 bytes long.
 Data: <&#216;{5&#202;f           > D8 7B 35 CA 66 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000266CA356F80, 16 bytes long.
 Data: <&#176;{5&#202;f           > B0 7B 35 CA 66 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000266CA3561F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x00000266CA3572A0, 16 bytes long.
 Data: <H&#182;3&#202;f           > 48 B6 33 CA 66 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000266CA351E40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x00000266CA356DF0, 16 bytes long.
 Data: < &#182;3&#202;f           > 20 B6 33 CA 66 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000266CA357340, 16 bytes long.
 Data: <&#248;&#181;3&#202;f           > F8 B5 33 CA 66 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000266CA356A80, 16 bytes long.
 Data: <&#208;&#181;3&#202;f           > D0 B5 33 CA 66 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000266CA357110, 16 bytes long.
 Data: <&#168;&#181;3&#202;f           > A8 B5 33 CA 66 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000266CA357070, 16 bytes long.
 Data: < &#181;3&#202;f           > 80 B5 33 CA 66 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000266CA357250, 16 bytes long.
 Data: <X&#181;3&#202;f           > 58 B5 33 CA 66 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000266CA3529E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x00000266CA3570C0, 16 bytes long.
 Data: <0&#181;3&#202;f           > 30 B5 33 CA 66 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000266CA33B530, 320 bytes long.
 Data: <&#192;p5&#202;f   &#224;)5&#202;f   > C0 70 35 CA 66 02 00 00 E0 29 35 CA 66 02 00 00 
{275} normal block at 0x00000266CA356D50, 16 bytes long.
 Data: < {5&#202;f           > 90 7B 35 CA 66 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000266CA356EE0, 16 bytes long.
 Data: <h{5&#202;f           > 68 7B 35 CA 66 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000266CA352260, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x00000266CA357430, 16 bytes long.
 Data: <@{5&#202;f           > 40 7B 35 CA 66 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000266CA352200, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000266CA357890, 16 bytes long.
 Data: < z5&#202;f           > 88 7A 35 CA 66 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000266CA356D00, 16 bytes long.
 Data: <`z5&#202;f           > 60 7A 35 CA 66 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000266CA357200, 16 bytes long.
 Data: <8z5&#202;f           > 38 7A 35 CA 66 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000266CA356FD0, 16 bytes long.
 Data: < z5&#202;f           > 10 7A 35 CA 66 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000266CA357020, 16 bytes long.
 Data: <&#232;y5&#202;f           > E8 79 35 CA 66 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000266CA3578E0, 16 bytes long.
 Data: <&#192;y5&#202;f           > C0 79 35 CA 66 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000266CA357610, 16 bytes long.
 Data: <&#208;b5&#202;f           > D0 62 35 CA 66 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000266CA3562D0, 40 bytes long.
 Data: < v5&#202;f   &#160;&#201;&#245;&#203;f   > 10 76 35 CA 66 02 00 00 A0 C9 F5 CB 66 02 00 00 
{261} normal block at 0x00000266CA357160, 16 bytes long.
 Data: <&#160;y5&#202;f           > A0 79 35 CA 66 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000266CA3571B0, 16 bytes long.
 Data: <xy5&#202;f           > 78 79 35 CA 66 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000266CA351DE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000266CA356CB0, 16 bytes long.
 Data: <Py5&#202;f           > 50 79 35 CA 66 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000266CA357950, 992 bytes long.
 Data: <&#176;l5&#202;f   &#224; 5&#202;f   > B0 6C 35 CA 66 02 00 00 E0 1D 35 CA 66 02 00 00 
{93} normal block at 0x00000266CA351EA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x00000266CA34EBD0, 16 bytes long.
 Data: < &#199;3&#202;f           > 90 C7 33 CA 66 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000266CA33C790, 40 bytes long.
 Data: <&#208;&#235;4&#202;f   &#160; 5&#202;f   > D0 EB 34 CA 66 02 00 00 A0 1E 35 CA 66 02 00 00 
{70} normal block at 0x00000266CA34E450, 16 bytes long.
 Data: < &#234;&#238;&#235;&#246;           > 80 EA EE EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000266CA34E400, 16 bytes long.
 Data: <@&#233;&#238;&#235;&#246;           > 40 E9 EE EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000266CA34E810, 16 bytes long.
 Data: <&#248;W&#235;&#235;&#246;           > F8 57 EB EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000266CA34E6D0, 16 bytes long.
 Data: <&#216;W&#235;&#235;&#246;           > D8 57 EB EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000266CA34E360, 16 bytes long.
 Data: <P &#235;&#235;&#246;           > 50 04 EB EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000266CA34E180, 16 bytes long.
 Data: <0 &#235;&#235;&#246;           > 30 04 EB EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000266CA34E9F0, 16 bytes long.
 Data: <&#224; &#235;&#235;&#246;           > E0 02 EB EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000266CA34E090, 16 bytes long.
 Data: <  &#235;&#235;&#246;           > 10 04 EB EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000266CA34EB30, 16 bytes long.
 Data: <p &#235;&#235;&#246;           > 70 04 EB EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000266CA34EAE0, 16 bytes long.
 Data: < &#192;&#233;&#235;&#246;           > 18 C0 E9 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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