Task 38581793

Name HIF2A_A33_A12_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND5369_0
Workunit 31546215
Created 12 Dec 2025, 15:18:56 UTC
Sent 12 Dec 2025, 15:19:04 UTC
Report deadline 17 Dec 2025, 15:19:04 UTC
Received 12 Dec 2025, 20:24:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 523908
Run time 2 hours 33 min 19 sec
CPU time 2 hours 33 min 17 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 56,285.70 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 514.76 MB
Peak swap size 12.69 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:52:07 (5316): wrapper (7.9.26016): starting
18:52:07 (5316): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A12_0.pdb
QB_A33_A12_0.xml
QB_A33_A12_equil.pdb
QB_A33_A12.inpcrd
QB_A33_A12_input.yaml
QB_A33_A12_mdlambda.pdb
QB_A33_A12_min.pdb
QB_A33_A12_npt.pdb
QB_A33_A12.pdb
QB_A33_A12.prmtop
QB_A33_A12_sys.xml
QB_A33_A12_therm.pdb
run.bat
run.sh
18:52:08 (5316): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:52:08 (5316): 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\33\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\33\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
21:24:22 (5316): C:/Windows/system32/cmd.exe exited; CPU time 9197.796875
21:24:22 (5316): 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: 157426755 bytes.
Dumping objects ->
{3835558} normal block at 0x000002898754D150, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835547} normal block at 0x000002898754C820, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835536} normal block at 0x000002898754CD60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835525} normal block at 0x000002898754C900, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835514} normal block at 0x0000028985784810, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835483} normal block at 0x0000028987599FC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835472} normal block at 0x00000289875AE2D0, 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) : {3835469} normal block at 0x000002898577D390, 8 bytes long.
 Data: <  &#198;&#133;&#137;   > 00 00 C6 85 89 02 00 00 
{3834687} normal block at 0x00000289875AEBC0, 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 0x000002898577D2A0, 8 bytes long.
 Data: <&#192;&#213;v&#133;&#137;   > C0 D5 76 85 89 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000289857713C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000028985772200, 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 0x0000028985785C70, 16 bytes long.
 Data: < fx&#133;&#137;           > 98 66 78 85 89 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000028985785C20, 16 bytes long.
 Data: <pfx&#133;&#137;           > 70 66 78 85 89 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000028985780D60, 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 0x0000028985786300, 16 bytes long.
 Data: <Hfx&#133;&#137;           > 48 66 78 85 89 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000028985785E50, 16 bytes long.
 Data: < fx&#133;&#137;           > 20 66 78 85 89 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000028985786120, 16 bytes long.
 Data: <&#248;ex&#133;&#137;           > F8 65 78 85 89 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000289857859A0, 16 bytes long.
 Data: <&#208;ex&#133;&#137;           > D0 65 78 85 89 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000028985784C70, 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 0x0000028985785900, 16 bytes long.
 Data: <h&#179;v&#133;&#137;           > 68 B3 76 85 89 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000028985780D00, 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 0x00000289857858B0, 16 bytes long.
 Data: <@&#179;v&#133;&#137;           > 40 B3 76 85 89 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000289857862B0, 16 bytes long.
 Data: < &#179;v&#133;&#137;           > 18 B3 76 85 89 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000028985785860, 16 bytes long.
 Data: <&#240;&#178;v&#133;&#137;           > F0 B2 76 85 89 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028985785F90, 16 bytes long.
 Data: <&#200;&#178;v&#133;&#137;           > C8 B2 76 85 89 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028985785810, 16 bytes long.
 Data: <&#160;&#178;v&#133;&#137;           > A0 B2 76 85 89 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000289857857C0, 16 bytes long.
 Data: <x&#178;v&#133;&#137;           > 78 B2 76 85 89 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000028985780BE0, 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 0x0000028985785950, 16 bytes long.
 Data: <P&#178;v&#133;&#137;           > 50 B2 76 85 89 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002898576B250, 320 bytes long.
 Data: <PYx&#133;&#137;   &#224; x&#133;&#137;   > 50 59 78 85 89 02 00 00 E0 0B 78 85 89 02 00 00 
{275} normal block at 0x0000028985786260, 16 bytes long.
 Data: <&#176;ex&#133;&#137;           > B0 65 78 85 89 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000028985785770, 16 bytes long.
 Data: < ex&#133;&#137;           > 88 65 78 85 89 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000028985780C40, 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 0x00000289857860D0, 16 bytes long.
 Data: <`ex&#133;&#137;           > 60 65 78 85 89 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000028985780AC0, 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 0x00000289857856D0, 16 bytes long.
 Data: <&#168;dx&#133;&#137;           > A8 64 78 85 89 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000028985785BD0, 16 bytes long.
 Data: < dx&#133;&#137;           > 80 64 78 85 89 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000028985785F40, 16 bytes long.
 Data: <Xdx&#133;&#137;           > 58 64 78 85 89 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028985785D10, 16 bytes long.
 Data: <0dx&#133;&#137;           > 30 64 78 85 89 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028985786210, 16 bytes long.
 Data: < dx&#133;&#137;           > 08 64 78 85 89 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000028985785540, 16 bytes long.
 Data: <&#224;cx&#133;&#137;           > E0 63 78 85 89 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000028985785AE0, 16 bytes long.
 Data: <&#208;Ix&#133;&#137;           > D0 49 78 85 89 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000289857849D0, 40 bytes long.
 Data: <&#224;Zx&#133;&#137;   &#192;&#159;Y&#135;&#137;   > E0 5A 78 85 89 02 00 00 C0 9F 59 87 89 02 00 00 
{261} normal block at 0x0000028985785EA0, 16 bytes long.
 Data: <&#192;cx&#133;&#137;           > C0 63 78 85 89 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000028985785400, 16 bytes long.
 Data: < cx&#133;&#137;           > 98 63 78 85 89 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000028985780A60, 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 0x00000289857861C0, 16 bytes long.
 Data: <pcx&#133;&#137;           > 70 63 78 85 89 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000028985786370, 992 bytes long.
 Data: <&#192;ax&#133;&#137;   ` x&#133;&#137;   > C0 61 78 85 89 02 00 00 60 0A 78 85 89 02 00 00 
{93} normal block at 0x0000028985780EE0, 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 0x000002898577DCA0, 16 bytes long.
 Data: < Hx&#133;&#137;           > 80 48 78 85 89 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000028985784880, 40 bytes long.
 Data: <&#160;&#220;w&#133;&#137;   &#224; x&#133;&#137;   > A0 DC 77 85 89 02 00 00 E0 0E 78 85 89 02 00 00 
{70} normal block at 0x000002898577D200, 16 bytes long.
 Data: < &#234;Y&#246;&#246;           > 80 EA 59 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002898577D610, 16 bytes long.
 Data: <@&#233;Y&#246;&#246;           > 40 E9 59 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002898577D7A0, 16 bytes long.
 Data: <&#248;WV&#246;&#246;           > F8 57 56 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002898577D160, 16 bytes long.
 Data: <&#216;WV&#246;&#246;           > D8 57 56 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002898577D7F0, 16 bytes long.
 Data: <P V&#246;&#246;           > 50 04 56 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002898577D700, 16 bytes long.
 Data: <0 V&#246;&#246;           > 30 04 56 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002898577D110, 16 bytes long.
 Data: <&#224; V&#246;&#246;           > E0 02 56 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002898577D750, 16 bytes long.
 Data: <  V&#246;&#246;           > 10 04 56 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002898577DC00, 16 bytes long.
 Data: <p V&#246;&#246;           > 70 04 56 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002898577D660, 16 bytes long.
 Data: < &#192;T&#246;&#246;           > 18 C0 54 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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