Task 38627866

Name HIF2A_2_A41_A38_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a_2-5-6-RND8040_2
Workunit 31577292
Created 24 Apr 2026, 13:49:58 UTC
Sent 24 Apr 2026, 13:50:03 UTC
Report deadline 29 Apr 2026, 13:50:03 UTC
Received 24 Apr 2026, 22:07:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639237
Run time 2 hours 9 min 35 sec
CPU time 2 hours 9 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,330.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 474.89 MB
Peak swap size 9.53 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:59:26 (7780): wrapper (7.9.26016): starting
14:59:26 (7780): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A38_0.pdb
QB_A41_A38_0.xml
QB_A41_A38.inpcrd
QB_A41_A38_input.yaml
QB_A41_A38.pdb
QB_A41_A38.prmtop
QB_A41_A38_sys.xml
run.bat
run.sh
14:59:27 (7780): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:59:27 (7780): 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 'D:\BOINCData\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 'D:\BOINCData\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
17:05:17 (7780): C:/Windows/system32/cmd.exe exited; CPU time 7775.453125
17:05:17 (7780): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 97291295 bytes.
Dumping objects ->
{3835219} normal block at 0x000001CEFAD247F0, 48 bytes long.
 Data: <PATH=D:\BOINCDat> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 
{3835208} normal block at 0x000001CEFCC35970, 32 bytes long.
 Data: <HOME=D:\BOINCDat> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 
{3835197} normal block at 0x000001CEFCC364B0, 32 bytes long.
 Data: <TMP=D:\BOINCData> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 61 
{3835186} normal block at 0x000001CEFCC366F0, 32 bytes long.
 Data: <TEMP=D:\BOINCDat> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 
{3835175} normal block at 0x000001CEFCC359D0, 32 bytes long.
 Data: <TMPDIR=D:\BOINCD> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 44 
{3835144} normal block at 0x000001CEFAD24DA0, 48 bytes long.
 Data: <PATH=D:\BOINCDat> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 
{3835133} normal block at 0x000001CEFCBFF020, 102 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) : {3835130} normal block at 0x000001CEFAD1D250, 8 bytes long.
 Data: <  =&#251;&#206;   > 00 00 3D FB CE 01 00 00 
{3834534} normal block at 0x000001CEFCBFED60, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001CEFAD1D930, 8 bytes long.
 Data: <@G&#196;&#252;&#206;   > 40 47 C4 FC CE 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001CEFAD111F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CEFAD11890, 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 0x000001CEFAD254E0, 16 bytes long.
 Data: < e&#210;&#250;&#206;           > 98 65 D2 FA CE 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CEFAD258A0, 16 bytes long.
 Data: <pe&#210;&#250;&#206;           > 70 65 D2 FA CE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CEFAD20FC0, 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 0x000001CEFAD25B70, 16 bytes long.
 Data: <He&#210;&#250;&#206;           > 48 65 D2 FA CE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CEFAD25440, 16 bytes long.
 Data: < e&#210;&#250;&#206;           > 20 65 D2 FA CE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CEFAD253A0, 16 bytes long.
 Data: <&#248;d&#210;&#250;&#206;           > F8 64 D2 FA CE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CEFAD253F0, 16 bytes long.
 Data: <&#208;d&#210;&#250;&#206;           > D0 64 D2 FA CE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CEFAD24B00, 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 0x000001CEFAD25EE0, 16 bytes long.
 Data: <&#184; &#209;&#250;&#206;           > B8 06 D1 FA CE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CEFAD20780, 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 0x000001CEFAD257B0, 16 bytes long.
 Data: <  &#209;&#250;&#206;           > 90 06 D1 FA CE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CEFAD25F30, 16 bytes long.
 Data: <h &#209;&#250;&#206;           > 68 06 D1 FA CE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CEFAD25670, 16 bytes long.
 Data: <@ &#209;&#250;&#206;           > 40 06 D1 FA CE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CEFAD25760, 16 bytes long.
 Data: <  &#209;&#250;&#206;           > 18 06 D1 FA CE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CEFAD25620, 16 bytes long.
 Data: <&#240; &#209;&#250;&#206;           > F0 05 D1 FA CE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CEFAD26160, 16 bytes long.
 Data: <&#200; &#209;&#250;&#206;           > C8 05 D1 FA CE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CEFAD21140, 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 0x000001CEFAD26110, 16 bytes long.
 Data: <&#160; &#209;&#250;&#206;           > A0 05 D1 FA CE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CEFAD105A0, 320 bytes long.
 Data: < a&#210;&#250;&#206;   @ &#210;&#250;&#206;   > 10 61 D2 FA CE 01 00 00 40 11 D2 FA CE 01 00 00 
{274} normal block at 0x000001CEFAD26070, 16 bytes long.
 Data: <&#176;d&#210;&#250;&#206;           > B0 64 D2 FA CE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CEFAD25BC0, 16 bytes long.
 Data: < d&#210;&#250;&#206;           > 88 64 D2 FA CE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CEFAD20F00, 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 0x000001CEFAD25D50, 16 bytes long.
 Data: <`d&#210;&#250;&#206;           > 60 64 D2 FA CE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CEFAD21680, 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 0x000001CEFAD252B0, 16 bytes long.
 Data: <&#168;c&#210;&#250;&#206;           > A8 63 D2 FA CE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CEFAD26020, 16 bytes long.
 Data: < c&#210;&#250;&#206;           > 80 63 D2 FA CE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CEFAD259E0, 16 bytes long.
 Data: <Xc&#210;&#250;&#206;           > 58 63 D2 FA CE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CEFAD25850, 16 bytes long.
 Data: <0c&#210;&#250;&#206;           > 30 63 D2 FA CE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CEFAD25B20, 16 bytes long.
 Data: < c&#210;&#250;&#206;           > 08 63 D2 FA CE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CEFAD25F80, 16 bytes long.
 Data: <&#224;b&#210;&#250;&#206;           > E0 62 D2 FA CE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CEFAD25710, 16 bytes long.
 Data: <&#160;F&#210;&#250;&#206;           > A0 46 D2 FA CE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CEFAD246A0, 40 bytes long.
 Data: < W&#210;&#250;&#206;   &#160;M&#210;&#250;&#206;   > 10 57 D2 FA CE 01 00 00 A0 4D D2 FA CE 01 00 00 
{260} normal block at 0x000001CEFAD25350, 16 bytes long.
 Data: <&#192;b&#210;&#250;&#206;           > C0 62 D2 FA CE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CEFAD25CB0, 16 bytes long.
 Data: < b&#210;&#250;&#206;           > 98 62 D2 FA CE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001CEFAD21020, 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 0x000001CEFAD25FD0, 16 bytes long.
 Data: <pb&#210;&#250;&#206;           > 70 62 D2 FA CE 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001CEFAD26270, 992 bytes long.
 Data: <&#208;_&#210;&#250;&#206;     &#210;&#250;&#206;   > D0 5F D2 FA CE 01 00 00 20 10 D2 FA CE 01 00 00 
{92} normal block at 0x000001CEFAD20EA0, 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 0x000001CEFAD1D3E0, 16 bytes long.
 Data: <&#224;&#237;&#208;&#250;&#206;           > E0 ED D0 FA CE 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001CEFAD0EDE0, 40 bytes long.
 Data: <&#224;&#211;&#209;&#250;&#206;   &#160; &#210;&#250;&#206;   > E0 D3 D1 FA CE 01 00 00 A0 0E D2 FA CE 01 00 00 
{69} normal block at 0x000001CEFAD1DA70, 16 bytes long.
 Data: < &#234;&#180; &#246;           > 80 EA B4 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CEFAD1DAC0, 16 bytes long.
 Data: <@&#233;&#180; &#246;           > 40 E9 B4 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CEFAD1DB60, 16 bytes long.
 Data: <&#248;W&#177; &#246;           > F8 57 B1 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CEFAD1D890, 16 bytes long.
 Data: <&#216;W&#177; &#246;           > D8 57 B1 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CEFAD1DD90, 16 bytes long.
 Data: <P &#177; &#246;           > 50 04 B1 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CEFAD1D570, 16 bytes long.
 Data: <0 &#177; &#246;           > 30 04 B1 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CEFAD1D2F0, 16 bytes long.
 Data: <&#224; &#177; &#246;           > E0 02 B1 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CEFAD1DBB0, 16 bytes long.
 Data: <  &#177; &#246;           > 10 04 B1 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CEFAD1D840, 16 bytes long.
 Data: <p &#177; &#246;           > 70 04 B1 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001CEFAD1D2A0, 16 bytes long.
 Data: < &#192;&#175; &#246;           > 18 C0 AF 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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