Task 38581557

Name HIF2A_A41_A03_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND3433_0
Workunit 31546076
Created 12 Dec 2025, 10:52:09 UTC
Sent 12 Dec 2025, 10:53:04 UTC
Report deadline 17 Dec 2025, 10:53:04 UTC
Received 17 Dec 2025, 16:09:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609629
Run time 6 hours 32 min 47 sec
CPU time 6 hours 32 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,533.29 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 498.19 MB
Peak swap size 18.47 GB
Peak disk usage 4.13 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
12:23:54 (3012): wrapper (7.9.26016): starting
12:23:54 (3012): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A03_0.pdb
QB_A41_A03_0.xml
QB_A41_A03_equil.pdb
QB_A41_A03.inpcrd
QB_A41_A03_input.yaml
QB_A41_A03_mdlambda.pdb
QB_A41_A03_min.pdb
QB_A41_A03_npt.pdb
QB_A41_A03.pdb
QB_A41_A03.prmtop
QB_A41_A03_sys.xml
QB_A41_A03_therm.pdb
run.bat
run.sh
12:24:00 (3012): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:24:00 (3012): 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\87\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\87\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
19:00:19 (3012): C:/Windows/system32/cmd.exe exited; CPU time 23567.828125
19:00:19 (3012): 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: 336597705 bytes.
Dumping objects ->
{3835310} normal block at 0x000002AF24447CD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835299} normal block at 0x000002AF24447BF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835288} normal block at 0x000002AF244486E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835277} normal block at 0x000002AF24447FE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x000002AF24448130, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835235} normal block at 0x000002AF262E5AC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x000002AF26342B80, 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) : {3835220} normal block at 0x000002AF24419960, 8 bytes long.
 Data: <   &&#175;   > 00 00 00 26 AF 02 00 00 
{3834574} normal block at 0x000002AF26343120, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000002AF24419C80, 8 bytes long.
 Data: < :7&&#175;   > 10 3A 37 26 AF 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000002AF2441F720, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002AF2440AA60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000002AF244249F0, 16 bytes long.
 Data: < WB$&#175;           > 88 57 42 24 AF 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002AF24424F40, 16 bytes long.
 Data: <`WB$&#175;           > 60 57 42 24 AF 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002AF2441FEE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000002AF24425080, 16 bytes long.
 Data: <8WB$&#175;           > 38 57 42 24 AF 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002AF244245E0, 16 bytes long.
 Data: < WB$&#175;           > 10 57 42 24 AF 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002AF24424E00, 16 bytes long.
 Data: <&#232;VB$&#175;           > E8 56 42 24 AF 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002AF244253A0, 16 bytes long.
 Data: <&#192;VB$&#175;           > C0 56 42 24 AF 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002AF2441EA80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000002AF24424B80, 16 bytes long.
 Data: <x&#216;@$&#175;           > 78 D8 40 24 AF 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002AF244206C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000002AF244253F0, 16 bytes long.
 Data: <P&#216;@$&#175;           > 50 D8 40 24 AF 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002AF24424590, 16 bytes long.
 Data: <(&#216;@$&#175;           > 28 D8 40 24 AF 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002AF24424BD0, 16 bytes long.
 Data: < &#216;@$&#175;           > 00 D8 40 24 AF 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002AF24424C70, 16 bytes long.
 Data: <&#216;&#215;@$&#175;           > D8 D7 40 24 AF 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002AF24424A90, 16 bytes long.
 Data: <&#176;&#215;@$&#175;           > B0 D7 40 24 AF 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002AF24425350, 16 bytes long.
 Data: < &#215;@$&#175;           > 88 D7 40 24 AF 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002AF24420600, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000002AF24424EA0, 16 bytes long.
 Data: <`&#215;@$&#175;           > 60 D7 40 24 AF 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002AF2440D760, 320 bytes long.
 Data: <&#160;NB$&#175;     B$&#175;   > A0 4E 42 24 AF 02 00 00 00 06 42 24 AF 02 00 00 
{269} normal block at 0x000002AF244246D0, 16 bytes long.
 Data: <&#160;VB$&#175;           > A0 56 42 24 AF 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002AF24424CC0, 16 bytes long.
 Data: <xVB$&#175;           > 78 56 42 24 AF 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002AF24420480, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000002AF244249A0, 16 bytes long.
 Data: <PVB$&#175;           > 50 56 42 24 AF 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002AF24420360, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000002AF244250D0, 16 bytes long.
 Data: < UB$&#175;           > 98 55 42 24 AF 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002AF24424EF0, 16 bytes long.
 Data: <pUB$&#175;           > 70 55 42 24 AF 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002AF24424950, 16 bytes long.
 Data: <HUB$&#175;           > 48 55 42 24 AF 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002AF24425300, 16 bytes long.
 Data: < UB$&#175;           > 20 55 42 24 AF 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002AF244252B0, 16 bytes long.
 Data: <&#248;TB$&#175;           > F8 54 42 24 AF 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002AF244248B0, 16 bytes long.
 Data: <&#208;TB$&#175;           > D0 54 42 24 AF 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002AF24424C20, 16 bytes long.
 Data: <&#224;&#231;A$&#175;           > E0 E7 41 24 AF 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002AF2441E7E0, 40 bytes long.
 Data: < LB$&#175;   &#192;Z.&&#175;   > 20 4C 42 24 AF 02 00 00 C0 5A 2E 26 AF 02 00 00 
{255} normal block at 0x000002AF24424D10, 16 bytes long.
 Data: <&#176;TB$&#175;           > B0 54 42 24 AF 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002AF24425260, 16 bytes long.
 Data: < TB$&#175;           > 88 54 42 24 AF 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002AF24420300, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000002AF24425030, 16 bytes long.
 Data: <`TB$&#175;           > 60 54 42 24 AF 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000002AF24425460, 992 bytes long.
 Data: <0PB$&#175;     B$&#175;   > 30 50 42 24 AF 02 00 00 00 03 42 24 AF 02 00 00 
{87} normal block at 0x000002AF244201E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000002AF24419B40, 16 bytes long.
 Data: < &#234;A$&#175;           > 10 EA 41 24 AF 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000002AF2441EA10, 40 bytes long.
 Data: <@&#155;A$&#175;   &#224; B$&#175;   > 40 9B 41 24 AF 02 00 00 E0 01 42 24 AF 02 00 00 
{64} normal block at 0x000002AF2441A4F0, 16 bytes long.
 Data: <&#128;&#234;3 &#247;           > 80 EA 33 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002AF24419AA0, 16 bytes long.
 Data: <@&#233;3 &#247;           > 40 E9 33 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002AF24419820, 16 bytes long.
 Data: <&#248;W0 &#247;           > F8 57 30 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002AF24419E10, 16 bytes long.
 Data: <&#216;W0 &#247;           > D8 57 30 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002AF2441A4A0, 16 bytes long.
 Data: <P 0 &#247;           > 50 04 30 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002AF24419CD0, 16 bytes long.
 Data: <0 0 &#247;           > 30 04 30 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002AF2441A180, 16 bytes long.
 Data: <&#224; 0 &#247;           > E0 02 30 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002AF244197D0, 16 bytes long.
 Data: <  0 &#247;           > 10 04 30 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002AF2441A090, 16 bytes long.
 Data: <p 0 &#247;           > 70 04 30 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002AF2441A450, 16 bytes long.
 Data: < &#192;. &#247;           > 18 C0 2E 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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