Task 38582899

Name HIF2A_A16_A02_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND4550_0
Workunit 31547132
Created 13 Dec 2025, 14:27:01 UTC
Sent 13 Dec 2025, 14:27:05 UTC
Report deadline 18 Dec 2025, 14:27:05 UTC
Received 14 Dec 2025, 1:05:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630657
Run time 2 hours 54 min 4 sec
CPU time 2 hours 54 min 4 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 52,230.29 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 497.62 MB
Peak swap size 12.67 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
17:15:37 (2920): wrapper (7.9.26016): starting
17:15:37 (2920): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A02_0.pdb
QB_A16_A02_0.xml
QB_A16_A02_equil.pdb
QB_A16_A02.inpcrd
QB_A16_A02_input.yaml
QB_A16_A02_mdlambda.pdb
QB_A16_A02_min.pdb
QB_A16_A02_npt.pdb
QB_A16_A02.pdb
QB_A16_A02.prmtop
QB_A16_A02_sys.xml
QB_A16_A02_therm.pdb
run.bat
run.sh
17:15:38 (2920): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:15:38 (2920): 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
20:04:46 (2920): C:/Windows/system32/cmd.exe exited; CPU time 10444.171875
20:04:46 (2920): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 242700047 bytes.
Dumping objects ->
{3835646} normal block at 0x000002C71E917330, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835635} normal block at 0x000002C71E917170, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835624} normal block at 0x000002C71E917410, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835613} normal block at 0x000002C71E916E60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835602} normal block at 0x000002C71E916840, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835571} normal block at 0x000002C71E91E210, 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) : {3835558} normal block at 0x000002C71CB8E640, 8 bytes long.
 Data: <    &#199;   > 00 00 11 1D C7 02 00 00 
{3833967} normal block at 0x000002C71CB8E550, 8 bytes long.
 Data: < &#220;&#183; &#199;   > 80 DC B7 1C C7 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002C71CB81900, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002C71CB82B50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000002C71CB97070, 16 bytes long.
 Data: <&#232;u&#185; &#199;           > E8 75 B9 1C C7 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002C71CB97020, 16 bytes long.
 Data: <&#192;u&#185; &#199;           > C0 75 B9 1C C7 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002C71CB90F50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000002C71CB96AD0, 16 bytes long.
 Data: < u&#185; &#199;           > 98 75 B9 1C C7 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002C71CB96A80, 16 bytes long.
 Data: <pu&#185; &#199;           > 70 75 B9 1C C7 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002C71CB96DF0, 16 bytes long.
 Data: <Hu&#185; &#199;           > 48 75 B9 1C C7 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002C71CB96F80, 16 bytes long.
 Data: < u&#185; &#199;           > 20 75 B9 1C C7 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002C71CB94A30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000002C71CB967B0, 16 bytes long.
 Data: <h&#243;&#183; &#199;           > 68 F3 B7 1C C7 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002C71CB903B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000002C71CB96710, 16 bytes long.
 Data: <@&#243;&#183; &#199;           > 40 F3 B7 1C C7 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002C71CB96620, 16 bytes long.
 Data: < &#243;&#183; &#199;           > 18 F3 B7 1C C7 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002C71CB96DA0, 16 bytes long.
 Data: <&#240;&#242;&#183; &#199;           > F0 F2 B7 1C C7 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002C71CB96350, 16 bytes long.
 Data: <&#200;&#242;&#183; &#199;           > C8 F2 B7 1C C7 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002C71CB96D50, 16 bytes long.
 Data: <&#160;&#242;&#183; &#199;           > A0 F2 B7 1C C7 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002C71CB96F30, 16 bytes long.
 Data: <x&#242;&#183; &#199;           > 78 F2 B7 1C C7 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002C71CB90410, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000002C71CB97250, 16 bytes long.
 Data: <P&#242;&#183; &#199;           > 50 F2 B7 1C C7 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002C71CB7F250, 320 bytes long.
 Data: <Pr&#185; &#199;     &#185; &#199;   > 50 72 B9 1C C7 02 00 00 10 04 B9 1C C7 02 00 00 
{279} normal block at 0x000002C71CB965D0, 16 bytes long.
 Data: < u&#185; &#199;           > 00 75 B9 1C C7 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002C71CB96E90, 16 bytes long.
 Data: <&#216;t&#185; &#199;           > D8 74 B9 1C C7 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002C71CB90650, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000002C71CB96FD0, 16 bytes long.
 Data: <&#176;t&#185; &#199;           > B0 74 B9 1C C7 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002C71CB906B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000002C71CB96C60, 16 bytes long.
 Data: <&#248;s&#185; &#199;           > F8 73 B9 1C C7 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002C71CB96850, 16 bytes long.
 Data: <&#208;s&#185; &#199;           > D0 73 B9 1C C7 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002C71CB96530, 16 bytes long.
 Data: <&#168;s&#185; &#199;           > A8 73 B9 1C C7 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002C71CB96CB0, 16 bytes long.
 Data: < s&#185; &#199;           > 80 73 B9 1C C7 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002C71CB97110, 16 bytes long.
 Data: <Xs&#185; &#199;           > 58 73 B9 1C C7 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002C71CB964E0, 16 bytes long.
 Data: <0s&#185; &#199;           > 30 73 B9 1C C7 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002C71CB96800, 16 bytes long.
 Data: < G&#185; &#199;           > 20 47 B9 1C C7 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002C71CB94720, 40 bytes long.
 Data: < h&#185; &#199;    &#226;&#145; &#199;   > 00 68 B9 1C C7 02 00 00 10 E2 91 1E C7 02 00 00 
{265} normal block at 0x000002C71CB966C0, 16 bytes long.
 Data: < s&#185; &#199;           > 10 73 B9 1C C7 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002C71CB96EE0, 16 bytes long.
 Data: <&#232;r&#185; &#199;           > E8 72 B9 1C C7 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002C71CB90AD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000002C71CB96940, 16 bytes long.
 Data: <&#192;r&#185; &#199;           > C0 72 B9 1C C7 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002C71CB972C0, 992 bytes long.
 Data: <@i&#185; &#199;   &#208; &#185; &#199;   > 40 69 B9 1C C7 02 00 00 D0 0A B9 1C C7 02 00 00 
{97} normal block at 0x000002C71CB90590, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000002C71CB8E870, 16 bytes long.
 Data: <&#208;L&#185; &#199;           > D0 4C B9 1C C7 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000002C71CB94CD0, 40 bytes long.
 Data: <p&#232;&#184; &#199;     &#185; &#199;   > 70 E8 B8 1C C7 02 00 00 90 05 B9 1C C7 02 00 00 
{74} normal block at 0x000002C71CB8E4B0, 16 bytes long.
 Data: < &#234;&#253;Y&#246;           > 80 EA FD 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002C71CB8E230, 16 bytes long.
 Data: <@&#233;&#253;Y&#246;           > 40 E9 FD 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002C71CB8E820, 16 bytes long.
 Data: <&#248;W&#250;Y&#246;           > F8 57 FA 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002C71CB8DF10, 16 bytes long.
 Data: <&#216;W&#250;Y&#246;           > D8 57 FA 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002C71CB8E780, 16 bytes long.
 Data: <P &#250;Y&#246;           > 50 04 FA 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002C71CB8E3C0, 16 bytes long.
 Data: <0 &#250;Y&#246;           > 30 04 FA 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002C71CB8E1E0, 16 bytes long.
 Data: <&#224; &#250;Y&#246;           > E0 02 FA 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002C71CB8E5F0, 16 bytes long.
 Data: <  &#250;Y&#246;           > 10 04 FA 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002C71CB8E190, 16 bytes long.
 Data: <p &#250;Y&#246;           > 70 04 FA 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002C71CB8E0A0, 16 bytes long.
 Data: < &#192;&#248;Y&#246;           > 18 C0 F8 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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