Task 38582853

Name HIF2A_A05_A35_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND8394_0
Workunit 31547091
Created 13 Dec 2025, 13:10:45 UTC
Sent 13 Dec 2025, 13:10:47 UTC
Report deadline 18 Dec 2025, 13:10:47 UTC
Received 13 Dec 2025, 18:43:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 506550
Run time 5 hours 19 min 36 sec
CPU time 5 hours 16 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 482.96 MB
Peak swap size 12.79 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
05:22:45 (17696): wrapper (7.9.26016): starting
05:22:45 (17696): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A35_0.pdb
QB_A05_A35_0.xml
QB_A05_A35_equil.pdb
QB_A05_A35.inpcrd
QB_A05_A35_input.yaml
QB_A05_A35_mdlambda.pdb
QB_A05_A35_min.pdb
QB_A05_A35_npt.pdb
QB_A05_A35.pdb
QB_A05_A35.prmtop
QB_A05_A35_sys.xml
QB_A05_A35_therm.pdb
run.bat
run.sh
05:22:46 (17696): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:22:46 (17696): 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\1\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\1\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
10:41:36 (17696): C:/Windows/system32/cmd.exe exited; CPU time 18961.875000
10:41:36 (17696): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 312725499 bytes.
Dumping objects ->
{3835310} normal block at 0x000001C4E334F430, 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 0x000001C4E334F820, 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 0x000001C4E334FA50, 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 0x000001C4E1634D40, 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 0x000001C4E1634CD0, 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 0x000001C4E33CAFD0, 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 0x000001C4E33DE7C0, 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) : {3835221} normal block at 0x000001C4E162D780, 8 bytes long.
 Data: <  _&#225;&#196;   > 00 00 5F E1 C4 01 00 00 
{3834573} normal block at 0x000001C4E33DE5B0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001C4E162D5A0, 8 bytes long.
 Data: < &#215;a&#225;&#196;   > 90 D7 61 E1 C4 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001C4E1620B50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C4E1622420, 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 0x000001C4E1636470, 16 bytes long.
 Data: <&#200;kc&#225;&#196;           > C8 6B 63 E1 C4 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C4E1635F20, 16 bytes long.
 Data: <&#160;kc&#225;&#196;           > A0 6B 63 E1 C4 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C4E16314D0, 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 0x000001C4E1635ED0, 16 bytes long.
 Data: <xkc&#225;&#196;           > 78 6B 63 E1 C4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C4E1636150, 16 bytes long.
 Data: <Pkc&#225;&#196;           > 50 6B 63 E1 C4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C4E1636240, 16 bytes long.
 Data: <(kc&#225;&#196;           > 28 6B 63 E1 C4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C4E1635CF0, 16 bytes long.
 Data: < kc&#225;&#196;           > 00 6B 63 E1 C4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C4E1634E20, 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 0x000001C4E1635E30, 16 bytes long.
 Data: <&#184;&#242;a&#225;&#196;           > B8 F2 61 E1 C4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C4E1631AD0, 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 0x000001C4E16361F0, 16 bytes long.
 Data: < &#242;a&#225;&#196;           > 90 F2 61 E1 C4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C4E1635FC0, 16 bytes long.
 Data: <h&#242;a&#225;&#196;           > 68 F2 61 E1 C4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C4E1635CA0, 16 bytes long.
 Data: <@&#242;a&#225;&#196;           > 40 F2 61 E1 C4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C4E1635C50, 16 bytes long.
 Data: < &#242;a&#225;&#196;           > 18 F2 61 E1 C4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C4E16360B0, 16 bytes long.
 Data: <&#240;&#241;a&#225;&#196;           > F0 F1 61 E1 C4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C4E1635DE0, 16 bytes long.
 Data: <&#200;&#241;a&#225;&#196;           > C8 F1 61 E1 C4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C4E1631650, 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 0x000001C4E16361A0, 16 bytes long.
 Data: <&#160;&#241;a&#225;&#196;           > A0 F1 61 E1 C4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C4E161F1A0, 320 bytes long.
 Data: <&#160;ac&#225;&#196;   P c&#225;&#196;   > A0 61 63 E1 C4 01 00 00 50 16 63 E1 C4 01 00 00 
{275} normal block at 0x000001C4E1635D90, 16 bytes long.
 Data: <&#224;jc&#225;&#196;           > E0 6A 63 E1 C4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C4E1635B10, 16 bytes long.
 Data: <&#184;jc&#225;&#196;           > B8 6A 63 E1 C4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C4E1630DB0, 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 0x000001C4E1636060, 16 bytes long.
 Data: < jc&#225;&#196;           > 90 6A 63 E1 C4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C4E1631470, 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 0x000001C4E1635E80, 16 bytes long.
 Data: <&#216;ic&#225;&#196;           > D8 69 63 E1 C4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C4E1635AC0, 16 bytes long.
 Data: <&#176;ic&#225;&#196;           > B0 69 63 E1 C4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C4E1635C00, 16 bytes long.
 Data: < ic&#225;&#196;           > 88 69 63 E1 C4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C4E1635D40, 16 bytes long.
 Data: <`ic&#225;&#196;           > 60 69 63 E1 C4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C4E1635A70, 16 bytes long.
 Data: <8ic&#225;&#196;           > 38 69 63 E1 C4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C4E1635A20, 16 bytes long.
 Data: < ic&#225;&#196;           > 10 69 63 E1 C4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C4E1635BB0, 16 bytes long.
 Data: <&#192;Pc&#225;&#196;           > C0 50 63 E1 C4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C4E16350C0, 40 bytes long.
 Data: <&#176;[c&#225;&#196;   &#208;&#175;<&#227;&#196;   > B0 5B 63 E1 C4 01 00 00 D0 AF 3C E3 C4 01 00 00 
{261} normal block at 0x000001C4E1635F70, 16 bytes long.
 Data: <&#240;hc&#225;&#196;           > F0 68 63 E1 C4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C4E1635B60, 16 bytes long.
 Data: <&#200;hc&#225;&#196;           > C8 68 63 E1 C4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C4E1631BF0, 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 0x000001C4E1635930, 16 bytes long.
 Data: <&#160;hc&#225;&#196;           > A0 68 63 E1 C4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C4E16368A0, 992 bytes long.
 Data: <0Yc&#225;&#196;   &#240; c&#225;&#196;   > 30 59 63 E1 C4 01 00 00 F0 1B 63 E1 C4 01 00 00 
{93} normal block at 0x000001C4E1630F90, 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 0x000001C4E162D320, 16 bytes long.
 Data: <0Qc&#225;&#196;           > 30 51 63 E1 C4 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001C4E1635130, 40 bytes long.
 Data: < &#211;b&#225;&#196;     c&#225;&#196;   > 20 D3 62 E1 C4 01 00 00 90 0F 63 E1 C4 01 00 00 
{70} normal block at 0x000001C4E162E130, 16 bytes long.
 Data: < &#234;&#216;&#194;&#246;           > 80 EA D8 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C4E162E090, 16 bytes long.
 Data: <@&#233;&#216;&#194;&#246;           > 40 E9 D8 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C4E162D9B0, 16 bytes long.
 Data: <&#248;W&#213;&#194;&#246;           > F8 57 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C4E162D910, 16 bytes long.
 Data: <&#216;W&#213;&#194;&#246;           > D8 57 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C4E162DA00, 16 bytes long.
 Data: <P &#213;&#194;&#246;           > 50 04 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C4E162D8C0, 16 bytes long.
 Data: <0 &#213;&#194;&#246;           > 30 04 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C4E162DE60, 16 bytes long.
 Data: <&#224; &#213;&#194;&#246;           > E0 02 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C4E162DB90, 16 bytes long.
 Data: <  &#213;&#194;&#246;           > 10 04 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C4E162E040, 16 bytes long.
 Data: <p &#213;&#194;&#246;           > 70 04 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C4E162D370, 16 bytes long.
 Data: < &#192;&#211;&#194;&#246;           > 18 C0 D3 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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