Task 38582541

Name HIF2A_A17_A16_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND6985_0
Workunit 31546847
Created 13 Dec 2025, 7:00:28 UTC
Sent 13 Dec 2025, 7:00:33 UTC
Report deadline 18 Dec 2025, 7:00:33 UTC
Received 13 Dec 2025, 10:21:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631733
Run time 3 hours 19 min 2 sec
CPU time 2 hours 54 min 34 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,298.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 467.89 MB
Peak swap size 6.43 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
02:02:00 (208528): wrapper (7.9.26016): starting
02:02:00 (208528): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A16_0.pdb
QB_A17_A16_0.xml
QB_A17_A16_equil.pdb
QB_A17_A16.inpcrd
QB_A17_A16_input.yaml
QB_A17_A16_mdlambda.pdb
QB_A17_A16_min.pdb
QB_A17_A16_npt.pdb
QB_A17_A16.pdb
QB_A17_A16.prmtop
QB_A17_A16_sys.xml
QB_A17_A16_therm.pdb
run.bat
run.sh
02:02:01 (208528): Library/usr/bin/tar.exe exited; CPU time 0.046875
02:02:01 (208528): 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\0\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\0\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
05:21:27 (208528): C:/Windows/system32/cmd.exe exited; CPU time 10474.828125
05:21:27 (208528): 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: 191154403 bytes.
Dumping objects ->
{3835273} normal block at 0x000001AA2559B5F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x000001AA2559B350, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835251} normal block at 0x000001AA2559C150, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835240} normal block at 0x000001AA2559C000, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x000001AA2559BC10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835198} normal block at 0x000001AA2747C480, 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) : {3835185} normal block at 0x000001AA255AED70, 8 bytes long.
 Data: <  &#165;%&#170;   > 00 00 A5 25 AA 01 00 00 
{3833957} normal block at 0x000001AA255AEAF0, 8 bytes long.
 Data: <0&#199;R'&#170;   > 30 C7 52 27 AA 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001AA25580470, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001AA255875A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001AA255AE140, 16 bytes long.
 Data: <&#184;&#199;Y%&#170;           > B8 C7 59 25 AA 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001AA255AEF00, 16 bytes long.
 Data: < &#199;Y%&#170;           > 90 C7 59 25 AA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001AA255AF9A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001AA255AEE60, 16 bytes long.
 Data: <h&#199;Y%&#170;           > 68 C7 59 25 AA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001AA255AED20, 16 bytes long.
 Data: <@&#199;Y%&#170;           > 40 C7 59 25 AA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001AA255AEE10, 16 bytes long.
 Data: < &#199;Y%&#170;           > 18 C7 59 25 AA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001AA255AE1E0, 16 bytes long.
 Data: <&#240;&#198;Y%&#170;           > F0 C6 59 25 AA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001AA2559F160, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001AA255AEC80, 16 bytes long.
 Data: <x&#195;Y%&#170;           > 78 C3 59 25 AA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001AA255AFD60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001AA255AEEB0, 16 bytes long.
 Data: <P&#195;Y%&#170;           > 50 C3 59 25 AA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001AA255AEB90, 16 bytes long.
 Data: <(&#195;Y%&#170;           > 28 C3 59 25 AA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AA255AEB40, 16 bytes long.
 Data: < &#195;Y%&#170;           > 00 C3 59 25 AA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001AA255AE730, 16 bytes long.
 Data: <&#216;&#194;Y%&#170;           > D8 C2 59 25 AA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001AA255AE690, 16 bytes long.
 Data: <&#176;&#194;Y%&#170;           > B0 C2 59 25 AA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001AA255AEAA0, 16 bytes long.
 Data: < &#194;Y%&#170;           > 88 C2 59 25 AA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001AA255AF940, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001AA255AE820, 16 bytes long.
 Data: <`&#194;Y%&#170;           > 60 C2 59 25 AA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AA2559C260, 320 bytes long.
 Data: < &#232;Z%&#170;   @&#249;Z%&#170;   > 20 E8 5A 25 AA 01 00 00 40 F9 5A 25 AA 01 00 00 
{274} normal block at 0x000001AA255AE640, 16 bytes long.
 Data: <&#208;&#198;Y%&#170;           > D0 C6 59 25 AA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001AA255AEFA0, 16 bytes long.
 Data: <&#168;&#198;Y%&#170;           > A8 C6 59 25 AA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001AA255AF760, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001AA255AE3C0, 16 bytes long.
 Data: < &#198;Y%&#170;           > 80 C6 59 25 AA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001AA255AF7C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001AA255AEA00, 16 bytes long.
 Data: <&#200;&#197;Y%&#170;           > C8 C5 59 25 AA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001AA255AEDC0, 16 bytes long.
 Data: <&#160;&#197;Y%&#170;           > A0 C5 59 25 AA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001AA255AE9B0, 16 bytes long.
 Data: <x&#197;Y%&#170;           > 78 C5 59 25 AA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AA255AEA50, 16 bytes long.
 Data: <P&#197;Y%&#170;           > 50 C5 59 25 AA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001AA255AE960, 16 bytes long.
 Data: <(&#197;Y%&#170;           > 28 C5 59 25 AA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AA255AE370, 16 bytes long.
 Data: < &#197;Y%&#170;           > 00 C5 59 25 AA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001AA255AECD0, 16 bytes long.
 Data: <&#240;&#240;Y%&#170;           > F0 F0 59 25 AA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001AA2559F0F0, 40 bytes long.
 Data: <&#208;&#236;Z%&#170;    &#196;G'&#170;   > D0 EC 5A 25 AA 01 00 00 80 C4 47 27 AA 01 00 00 
{260} normal block at 0x000001AA255AE7D0, 16 bytes long.
 Data: <&#224;&#196;Y%&#170;           > E0 C4 59 25 AA 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001AA255AE4B0, 16 bytes long.
 Data: <&#184;&#196;Y%&#170;           > B8 C4 59 25 AA 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001AA255AF460, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001AA255AE910, 16 bytes long.
 Data: < &#196;Y%&#170;           > 90 C4 59 25 AA 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001AA2559C490, 992 bytes long.
 Data: < &#233;Z%&#170;   `&#244;Z%&#170;   > 10 E9 5A 25 AA 01 00 00 60 F4 5A 25 AA 01 00 00 
{92} normal block at 0x000001AA25591A30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001AA25595410, 16 bytes long.
 Data: < &#240;Y%&#170;           > 80 F0 59 25 AA 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001AA2559F080, 40 bytes long.
 Data: < TY%&#170;   0 Y%&#170;   > 10 54 59 25 AA 01 00 00 30 1A 59 25 AA 01 00 00 
{69} normal block at 0x000001AA25595B90, 16 bytes long.
 Data: < &#234;.&#216;&#246;           > 80 EA 2E D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001AA25595AF0, 16 bytes long.
 Data: <@&#233;.&#216;&#246;           > 40 E9 2E D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001AA25595370, 16 bytes long.
 Data: <&#248;W+&#216;&#246;           > F8 57 2B D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001AA25595AA0, 16 bytes long.
 Data: <&#216;W+&#216;&#246;           > D8 57 2B D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001AA25595A50, 16 bytes long.
 Data: <P +&#216;&#246;           > 50 04 2B D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001AA25595320, 16 bytes long.
 Data: <0 +&#216;&#246;           > 30 04 2B D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001AA25595A00, 16 bytes long.
 Data: <&#224; +&#216;&#246;           > E0 02 2B D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001AA255952D0, 16 bytes long.
 Data: <  +&#216;&#246;           > 10 04 2B D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001AA25595230, 16 bytes long.
 Data: <p +&#216;&#246;           > 70 04 2B D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001AA25595190, 16 bytes long.
 Data: < &#192;)&#216;&#246;           > 18 C0 29 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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