Task 38584340

Name HIF2A_A05_A12_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND0025_1
Workunit 31545837
Created 17 Dec 2025, 10:44:19 UTC
Sent 17 Dec 2025, 10:44:29 UTC
Report deadline 22 Dec 2025, 10:44:29 UTC
Received 17 Dec 2025, 20:06:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 622440
Run time 2 hours 57 min 8 sec
CPU time 2 hours 54 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,672.48 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 461.69 MB
Peak swap size 8.03 GB
Peak disk usage 2.94 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
18:09:54 (29504): wrapper (7.9.26016): starting
18:09:54 (29504): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A12_0.pdb
QB_A05_A12_0.xml
QB_A05_A12_equil.pdb
QB_A05_A12.inpcrd
QB_A05_A12_input.yaml
QB_A05_A12_mdlambda.pdb
QB_A05_A12_min.pdb
QB_A05_A12_npt.pdb
QB_A05_A12.pdb
QB_A05_A12.prmtop
QB_A05_A12_sys.xml
QB_A05_A12_therm.pdb
run.bat
run.sh
18:09:55 (29504): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:09:55 (29504): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
21:06:06 (29504): C:/Windows/system32/cmd.exe exited; CPU time 10467.875000
21:06:06 (29504): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 303502475 bytes.
Dumping objects ->
{3835342} normal block at 0x00000162A35DC420, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835331} normal block at 0x00000162A35DCF80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835320} normal block at 0x00000162A35DCFF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835309} normal block at 0x00000162A35DCE30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x00000162A18C4C50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835267} normal block at 0x00000162A362A120, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835256} normal block at 0x00000162A363C080, 100 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) : {3835253} normal block at 0x00000162A18BD290, 8 bytes long.
 Data: <  &#215;&#161;b   > 00 00 D7 A1 62 01 00 00 
{3834590} normal block at 0x00000162A363CC60, 100 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x00000162A18BD6F0, 8 bytes long.
 Data: <&#208;&#213;&#138;&#161;b   > D0 D5 8A A1 62 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000162A18B0880, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000162A18B2320, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x00000162A18C5FA0, 16 bytes long.
 Data: < f&#140;&#161;b           > 08 66 8C A1 62 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000162A18C5410, 16 bytes long.
 Data: <&#224;e&#140;&#161;b           > E0 65 8C A1 62 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000162A18C0A90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x00000162A18C53C0, 16 bytes long.
 Data: <&#184;e&#140;&#161;b           > B8 65 8C A1 62 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000162A18C5910, 16 bytes long.
 Data: < e&#140;&#161;b           > 90 65 8C A1 62 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000162A18C6130, 16 bytes long.
 Data: <he&#140;&#161;b           > 68 65 8C A1 62 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000162A18C58C0, 16 bytes long.
 Data: <@e&#140;&#161;b           > 40 65 8C A1 62 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000162A18C47F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x00000162A18C57D0, 16 bytes long.
 Data: <  &#139;&#161;b           > 08 06 8B A1 62 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000162A18C0850, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x00000162A18C5B90, 16 bytes long.
 Data: <&#224; &#139;&#161;b           > E0 05 8B A1 62 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000162A18C5F50, 16 bytes long.
 Data: <&#184; &#139;&#161;b           > B8 05 8B A1 62 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000162A18C5E10, 16 bytes long.
 Data: <  &#139;&#161;b           > 90 05 8B A1 62 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000162A18C6040, 16 bytes long.
 Data: <h &#139;&#161;b           > 68 05 8B A1 62 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000162A18C5AA0, 16 bytes long.
 Data: <@ &#139;&#161;b           > 40 05 8B A1 62 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000162A18C5C30, 16 bytes long.
 Data: <  &#139;&#161;b           > 18 05 8B A1 62 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000162A18C0C70, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{274} normal block at 0x00000162A18C5370, 16 bytes long.
 Data: <&#240; &#139;&#161;b           > F0 04 8B A1 62 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000162A18B04F0, 320 bytes long.
 Data: <pS&#140;&#161;b   p &#140;&#161;b   > 70 53 8C A1 62 01 00 00 70 0C 8C A1 62 01 00 00 
{272} normal block at 0x00000162A18C5A50, 16 bytes long.
 Data: < e&#140;&#161;b           > 20 65 8C A1 62 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000162A18C5870, 16 bytes long.
 Data: <&#248;d&#140;&#161;b           > F8 64 8C A1 62 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000162A18C0D30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x00000162A18C5500, 16 bytes long.
 Data: <&#208;d&#140;&#161;b           > D0 64 8C A1 62 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000162A18C1330, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x00000162A18C5780, 16 bytes long.
 Data: < d&#140;&#161;b           > 18 64 8C A1 62 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000162A18C5A00, 16 bytes long.
 Data: <&#240;c&#140;&#161;b           > F0 63 8C A1 62 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000162A18C5EB0, 16 bytes long.
 Data: <&#200;c&#140;&#161;b           > C8 63 8C A1 62 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000162A18C5320, 16 bytes long.
 Data: <&#160;c&#140;&#161;b           > A0 63 8C A1 62 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000162A18C59B0, 16 bytes long.
 Data: <xc&#140;&#161;b           > 78 63 8C A1 62 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000162A18C5820, 16 bytes long.
 Data: <Pc&#140;&#161;b           > 50 63 8C A1 62 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000162A18C5D70, 16 bytes long.
 Data: <&#160;M&#140;&#161;b           > A0 4D 8C A1 62 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000162A18C4DA0, 40 bytes long.
 Data: <p]&#140;&#161;b    &#161;b&#163;b   > 70 5D 8C A1 62 01 00 00 20 A1 62 A3 62 01 00 00 
{258} normal block at 0x00000162A18C5C80, 16 bytes long.
 Data: <0c&#140;&#161;b           > 30 63 8C A1 62 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000162A18C60E0, 16 bytes long.
 Data: < c&#140;&#161;b           > 08 63 8C A1 62 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000162A18C1270, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x00000162A18C55F0, 16 bytes long.
 Data: <&#224;b&#140;&#161;b           > E0 62 8C A1 62 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000162A18C62E0, 992 bytes long.
 Data: <&#240;U&#140;&#161;b   p &#140;&#161;b   > F0 55 8C A1 62 01 00 00 70 12 8C A1 62 01 00 00 
{90} normal block at 0x00000162A18C1030, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x00000162A18BDC40, 16 bytes long.
 Data: < G&#140;&#161;b           > 10 47 8C A1 62 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x00000162A18C4710, 40 bytes long.
 Data: <@&#220;&#139;&#161;b   0 &#140;&#161;b   > 40 DC 8B A1 62 01 00 00 30 10 8C A1 62 01 00 00 
{67} normal block at 0x00000162A18BDA60, 16 bytes long.
 Data: < &#234;&#178;(&#247;           > 80 EA B2 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000162A18BD600, 16 bytes long.
 Data: <@&#233;&#178;(&#247;           > 40 E9 B2 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000162A18BD1F0, 16 bytes long.
 Data: <&#248;W&#175;(&#247;           > F8 57 AF 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000162A18BD8D0, 16 bytes long.
 Data: <&#216;W&#175;(&#247;           > D8 57 AF 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000162A18BD970, 16 bytes long.
 Data: <P &#175;(&#247;           > 50 04 AF 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000162A18BD650, 16 bytes long.
 Data: <0 &#175;(&#247;           > 30 04 AF 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000162A18BD100, 16 bytes long.
 Data: <&#224; &#175;(&#247;           > E0 02 AF 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000162A18BD0B0, 16 bytes long.
 Data: <  &#175;(&#247;           > 10 04 AF 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000162A18BDA10, 16 bytes long.
 Data: <p &#175;(&#247;           > 70 04 AF 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000162A18BD920, 16 bytes long.
 Data: < &#192;&#173;(&#247;           > 18 C0 AD 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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