Task 38624118

Name HIF2A_2_A20_A19_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a_2-3-6-RND1820_2
Workunit 31574534
Created 22 Apr 2026, 12:06:38 UTC
Sent 22 Apr 2026, 12:06:43 UTC
Report deadline 27 Apr 2026, 12:06:43 UTC
Received 22 Apr 2026, 23:00:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 640745
Run time 10 hours 20 min 33 sec
CPU time 7 hours 16 min 6 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 33,855.42 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 510.93 MB
Peak swap size 12.62 GB
Peak disk usage 4.16 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
05:42:20 (57764): wrapper (7.9.26016): starting
05:42:20 (57764): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A19_0.pdb
QB_A20_A19_0.xml
QB_A20_A19.inpcrd
QB_A20_A19_input.yaml
QB_A20_A19.pdb
QB_A20_A19.prmtop
QB_A20_A19_sys.xml
run.bat
run.sh
05:42:21 (57764): Library/usr/bin/tar.exe exited; CPU time 0.031250
05:42:21 (57764): 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\3\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\3\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
15:59:17 (57764): C:/Windows/system32/cmd.exe exited; CPU time 26166.687500
15:59:17 (57764): 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: 624854643 bytes.
Dumping objects ->
{3849862} normal block at 0x00000227868D0BE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849851} normal block at 0x0000022784CD6350, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849840} normal block at 0x0000022784CD6200, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849829} normal block at 0x0000022784CD60B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849818} normal block at 0x0000022784CD6040, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849787} normal block at 0x000002278694C290, 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) : {3849774} normal block at 0x0000022784CCEEE0, 8 bytes long.
 Data: <  &#202;&#132;'   > 00 00 CA 84 27 02 00 00 
{3848304} normal block at 0x0000022784CCE8A0, 8 bytes long.
 Data: < [&#205;&#132;'   > 00 5B CD 84 27 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000022784CC0EB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000022784CC2B90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x0000022784CD77F0, 16 bytes long.
 Data: <h}&#205;&#132;'           > 68 7D CD 84 27 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000022784CD6F30, 16 bytes long.
 Data: <@}&#205;&#132;'           > 40 7D CD 84 27 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000022784CD0B20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x0000022784CD7160, 16 bytes long.
 Data: < }&#205;&#132;'           > 18 7D CD 84 27 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022784CD6E90, 16 bytes long.
 Data: <&#240;|&#205;&#132;'           > F0 7C CD 84 27 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022784CD7890, 16 bytes long.
 Data: <&#200;|&#205;&#132;'           > C8 7C CD 84 27 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022784CD6CB0, 16 bytes long.
 Data: <&#160;|&#205;&#132;'           > A0 7C CD 84 27 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022784CD6660, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x0000022784CD6C10, 16 bytes long.
 Data: <X.&#204;&#132;'           > 58 2E CC 84 27 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022784CD1300, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x0000022784CD6BC0, 16 bytes long.
 Data: <0.&#204;&#132;'           > 30 2E CC 84 27 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022784CD6B70, 16 bytes long.
 Data: < .&#204;&#132;'           > 08 2E CC 84 27 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022784CD6FD0, 16 bytes long.
 Data: <&#224;-&#204;&#132;'           > E0 2D CC 84 27 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022784CD6E40, 16 bytes long.
 Data: <&#184;-&#204;&#132;'           > B8 2D CC 84 27 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022784CD6DF0, 16 bytes long.
 Data: < -&#204;&#132;'           > 90 2D CC 84 27 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022784CD6B20, 16 bytes long.
 Data: <h-&#204;&#132;'           > 68 2D CC 84 27 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022784CD0820, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x0000022784CD7110, 16 bytes long.
 Data: <@-&#204;&#132;'           > 40 2D CC 84 27 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022784CC2D40, 320 bytes long.
 Data: < q&#205;&#132;'     &#205;&#132;'   > 10 71 CD 84 27 02 00 00 20 08 CD 84 27 02 00 00 
{280} normal block at 0x0000022784CD7340, 16 bytes long.
 Data: < |&#205;&#132;'           > 80 7C CD 84 27 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022784CD79D0, 16 bytes long.
 Data: <X|&#205;&#132;'           > 58 7C CD 84 27 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022784CD1720, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x0000022784CD77A0, 16 bytes long.
 Data: <0|&#205;&#132;'           > 30 7C CD 84 27 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022784CD1540, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x0000022784CD6DA0, 16 bytes long.
 Data: <x{&#205;&#132;'           > 78 7B CD 84 27 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022784CD73E0, 16 bytes long.
 Data: <P{&#205;&#132;'           > 50 7B CD 84 27 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022784CD6C60, 16 bytes long.
 Data: <({&#205;&#132;'           > 28 7B CD 84 27 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022784CD7930, 16 bytes long.
 Data: < {&#205;&#132;'           > 00 7B CD 84 27 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022784CD7980, 16 bytes long.
 Data: <&#216;z&#205;&#132;'           > D8 7A CD 84 27 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022784CD6A80, 16 bytes long.
 Data: <&#176;z&#205;&#132;'           > B0 7A CD 84 27 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022784CD6D00, 16 bytes long.
 Data: <0d&#205;&#132;'           > 30 64 CD 84 27 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022784CD6430, 40 bytes long.
 Data: < m&#205;&#132;'    &#194;&#148;&#134;'   > 00 6D CD 84 27 02 00 00 90 C2 94 86 27 02 00 00 
{266} normal block at 0x0000022784CD7070, 16 bytes long.
 Data: < z&#205;&#132;'           > 90 7A CD 84 27 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022784CD7660, 16 bytes long.
 Data: <hz&#205;&#132;'           > 68 7A CD 84 27 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022784CD10C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x0000022784CD7610, 16 bytes long.
 Data: <@z&#205;&#132;'           > 40 7A CD 84 27 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022784CD7A40, 992 bytes long.
 Data: < v&#205;&#132;'   &#192; &#205;&#132;'   > 10 76 CD 84 27 02 00 00 C0 10 CD 84 27 02 00 00 
{98} normal block at 0x0000022784CD1600, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x0000022784CCE850, 16 bytes long.
 Data: <`&#215;&#203;&#132;'           > 60 D7 CB 84 27 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000022784CBD760, 40 bytes long.
 Data: <P&#232;&#204;&#132;'     &#205;&#132;'   > 50 E8 CC 84 27 02 00 00 00 16 CD 84 27 02 00 00 
{75} normal block at 0x0000022784CCEE40, 16 bytes long.
 Data: < &#234;&#138;S&#246;           > 80 EA 8A 53 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000022784CCEAD0, 16 bytes long.
 Data: <@&#233;&#138;S&#246;           > 40 E9 8A 53 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000022784CCE620, 16 bytes long.
 Data: <&#248;W&#135;S&#246;           > F8 57 87 53 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000022784CCEA30, 16 bytes long.
 Data: <&#216;W&#135;S&#246;           > D8 57 87 53 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000022784CCE7B0, 16 bytes long.
 Data: <P &#135;S&#246;           > 50 04 87 53 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022784CCEBC0, 16 bytes long.
 Data: <0 &#135;S&#246;           > 30 04 87 53 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022784CCE9E0, 16 bytes long.
 Data: <&#224; &#135;S&#246;           > E0 02 87 53 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022784CCEDA0, 16 bytes long.
 Data: <  &#135;S&#246;           > 10 04 87 53 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022784CCF2A0, 16 bytes long.
 Data: <p &#135;S&#246;           > 70 04 87 53 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022784CCEB70, 16 bytes long.
 Data: < &#192;&#133;S&#246;           > 18 C0 85 53 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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