Task 38584343

Name HIF2A_A08_A39_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND2386_1
Workunit 31545859
Created 17 Dec 2025, 10:45:04 UTC
Sent 17 Dec 2025, 10:45:11 UTC
Report deadline 22 Dec 2025, 10:45:11 UTC
Received 18 Dec 2025, 2:34:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 622440
Run time 2 hours 53 min 56 sec
CPU time 2 hours 48 min 30 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 460.50 MB
Peak swap size 8.02 GB
Peak disk usage 2.93 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
00:41:20 (23064): wrapper (7.9.26016): starting
00:41:20 (23064): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A39_0.pdb
QB_A08_A39_0.xml
QB_A08_A39_equil.pdb
QB_A08_A39.inpcrd
QB_A08_A39_input.yaml
QB_A08_A39_mdlambda.pdb
QB_A08_A39_min.pdb
QB_A08_A39_npt.pdb
QB_A08_A39.pdb
QB_A08_A39.prmtop
QB_A08_A39_sys.xml
QB_A08_A39_therm.pdb
run.bat
run.sh
00:41:21 (23064): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:41:21 (23064): 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\2\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\2\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
03:34:20 (23064): C:/Windows/system32/cmd.exe exited; CPU time 10110.187500
03:34:20 (23064): 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: 299565805 bytes.
Dumping objects ->
{3835342} normal block at 0x0000028F2A6DCAB0, 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 0x0000028F2A6DCF10, 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 0x0000028F2A6DCB20, 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 0x0000028F2A6DD060, 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 0x0000028F28934780, 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 0x0000028F2A7240A0, 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 0x0000028F2A73CF80, 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 0x0000028F2892D150, 8 bytes long.
 Data: <  &#249;(    > 00 00 F9 28 8F 02 00 00 
{3834590} normal block at 0x0000028F2A73CBC0, 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 0x0000028F2892DAB0, 8 bytes long.
 Data: <&#208;&#213;&#145;(    > D0 D5 91 28 8F 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000028F289213C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000028F289225F0, 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 0x0000028F28935FF0, 16 bytes long.
 Data: < f&#147;(            > 08 66 93 28 8F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000028F289355A0, 16 bytes long.
 Data: <&#224;e&#147;(            > E0 65 93 28 8F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000028F28931270, 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 0x0000028F28935370, 16 bytes long.
 Data: <&#184;e&#147;(            > B8 65 93 28 8F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000028F28935F50, 16 bytes long.
 Data: < e&#147;(            > 90 65 93 28 8F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000028F28935B40, 16 bytes long.
 Data: <he&#147;(            > 68 65 93 28 8F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000028F289357D0, 16 bytes long.
 Data: <@e&#147;(            > 40 65 93 28 8F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000028F28934A20, 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 0x0000028F28935C30, 16 bytes long.
 Data: <  &#146;(            > 08 06 92 28 8F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000028F289314B0, 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 0x0000028F28935320, 16 bytes long.
 Data: <&#224; &#146;(            > E0 05 92 28 8F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028F28935BE0, 16 bytes long.
 Data: <&#184; &#146;(            > B8 05 92 28 8F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000028F28935A00, 16 bytes long.
 Data: <  &#146;(            > 90 05 92 28 8F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000028F28936270, 16 bytes long.
 Data: <h &#146;(            > 68 05 92 28 8F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000028F28935460, 16 bytes long.
 Data: <@ &#146;(            > 40 05 92 28 8F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000028F289356E0, 16 bytes long.
 Data: <  &#146;(            > 18 05 92 28 8F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000028F28930A30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000028F28935690, 16 bytes long.
 Data: <&#240; &#146;(            > F0 04 92 28 8F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000028F289204F0, 320 bytes long.
 Data: < V&#147;(    0 &#147;(    > 90 56 93 28 8F 02 00 00 30 0A 93 28 8F 02 00 00 
{272} normal block at 0x0000028F28935500, 16 bytes long.
 Data: < e&#147;(            > 20 65 93 28 8F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000028F28936130, 16 bytes long.
 Data: <&#248;d&#147;(            > F8 64 93 28 8F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000028F28930F10, 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 0x0000028F289360E0, 16 bytes long.
 Data: <&#208;d&#147;(            > D0 64 93 28 8F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000028F28930D30, 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 0x0000028F28935AA0, 16 bytes long.
 Data: < d&#147;(            > 18 64 93 28 8F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028F28936040, 16 bytes long.
 Data: <&#240;c&#147;(            > F0 63 93 28 8F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000028F28935B90, 16 bytes long.
 Data: <&#200;c&#147;(            > C8 63 93 28 8F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000028F28935640, 16 bytes long.
 Data: <&#160;c&#147;(            > A0 63 93 28 8F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000028F28935960, 16 bytes long.
 Data: <xc&#147;(            > 78 63 93 28 8F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000028F289361D0, 16 bytes long.
 Data: <Pc&#147;(            > 50 63 93 28 8F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000028F28935EB0, 16 bytes long.
 Data: <&#240;G&#147;(            > F0 47 93 28 8F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000028F289347F0, 40 bytes long.
 Data: <&#176;^&#147;(    &#160;@r*    > B0 5E 93 28 8F 02 00 00 A0 40 72 2A 8F 02 00 00 
{258} normal block at 0x0000028F28935E60, 16 bytes long.
 Data: <0c&#147;(            > 30 63 93 28 8F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000028F28936220, 16 bytes long.
 Data: < c&#147;(            > 08 63 93 28 8F 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000028F289313F0, 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 0x0000028F28935AF0, 16 bytes long.
 Data: <&#224;b&#147;(            > E0 62 93 28 8F 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000028F289362E0, 992 bytes long.
 Data: <&#240;Z&#147;(    &#240; &#147;(    > F0 5A 93 28 8F 02 00 00 F0 13 93 28 8F 02 00 00 
{90} normal block at 0x0000028F28930AF0, 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 0x0000028F2892D970, 16 bytes long.
 Data: <PL&#147;(            > 50 4C 93 28 8F 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000028F28934C50, 40 bytes long.
 Data: <p&#217;&#146;(    &#240; &#147;(    > 70 D9 92 28 8F 02 00 00 F0 0A 93 28 8F 02 00 00 
{67} normal block at 0x0000028F2892D830, 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 0x0000028F2892CF70, 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 0x0000028F2892DB50, 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 0x0000028F2892D420, 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 0x0000028F2892D880, 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 0x0000028F2892D3D0, 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 0x0000028F2892D010, 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 0x0000028F2892D0B0, 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 0x0000028F2892CED0, 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 0x0000028F2892D1A0, 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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