Task 38582204

Name HIF2A_A07_A04_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND2880_0
Workunit 31546555
Created 12 Dec 2025, 23:17:42 UTC
Sent 12 Dec 2025, 23:17:49 UTC
Report deadline 17 Dec 2025, 23:17:49 UTC
Received 13 Dec 2025, 12:29:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646404
Run time 12 hours 9 min 4 sec
CPU time 9 hours 22 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,740.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 526.12 MB
Peak swap size 5.08 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
18:21:37 (11904): wrapper (7.9.26016): starting
18:21:37 (11904): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A04_0.pdb
QB_A07_A04_0.xml
QB_A07_A04_equil.pdb
QB_A07_A04.inpcrd
QB_A07_A04_input.yaml
QB_A07_A04_mdlambda.pdb
QB_A07_A04_min.pdb
QB_A07_A04_npt.pdb
QB_A07_A04.pdb
QB_A07_A04.prmtop
QB_A07_A04_sys.xml
QB_A07_A04_therm.pdb
run.bat
run.sh
18:21:39 (11904): Library/usr/bin/tar.exe exited; CPU time 0.093750
18:21:39 (11904): 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\12\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\12\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
06:28:16 (11904): C:/Windows/system32/cmd.exe exited; CPU time 33749.890625
06:28:16 (11904): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 797364795 bytes.
Dumping objects ->
{3835643} normal block at 0x000001FD31A11210, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835632} normal block at 0x000001FD31A112F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835621} normal block at 0x000001FD31A11AD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835610} normal block at 0x000001FD31A111A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835599} normal block at 0x000001FD31A117C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835568} normal block at 0x000001FD31ADDD10, 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) : {3835555} normal block at 0x000001FD2FEE3CE0, 8 bytes long.
 Data: <  &#162;1&#253;   > 00 00 A2 31 FD 01 00 00 
{3833959} normal block at 0x000001FD2FEE4690, 8 bytes long.
 Data: <&#192;O&#161;1&#253;   > C0 4F A1 31 FD 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001FD2FEE0F20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001FD2FEC6480, 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 0x000001FD2FEE40A0, 16 bytes long.
 Data: < 6&#238;/&#253;           > 98 36 EE 2F FD 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FD2FEDF0E0, 16 bytes long.
 Data: <p6&#238;/&#253;           > 70 36 EE 2F FD 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FD2FEDBB60, 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 0x000001FD2FED6B20, 16 bytes long.
 Data: <H6&#238;/&#253;           > 48 36 EE 2F FD 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FD2FED6AD0, 16 bytes long.
 Data: < 6&#238;/&#253;           > 20 36 EE 2F FD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FD2FED6A80, 16 bytes long.
 Data: <&#248;5&#238;/&#253;           > F8 35 EE 2F FD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FD2FED7660, 16 bytes long.
 Data: <&#208;5&#238;/&#253;           > D0 35 EE 2F FD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FD2FEDD6E0, 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 0x000001FD2FED75C0, 16 bytes long.
 Data: < d&#236;/&#253;           > 18 64 EC 2F FD 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FD2FEDBCE0, 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 0x000001FD2FED7570, 16 bytes long.
 Data: <&#240;c&#236;/&#253;           > F0 63 EC 2F FD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FD2FED69E0, 16 bytes long.
 Data: <&#200;c&#236;/&#253;           > C8 63 EC 2F FD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FD2FED74D0, 16 bytes long.
 Data: <&#160;c&#236;/&#253;           > A0 63 EC 2F FD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FD2FED7480, 16 bytes long.
 Data: <xc&#236;/&#253;           > 78 63 EC 2F FD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FD2FED7110, 16 bytes long.
 Data: <Pc&#236;/&#253;           > 50 63 EC 2F FD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FD2FED6850, 16 bytes long.
 Data: <(c&#236;/&#253;           > 28 63 EC 2F FD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FD2FEDBC80, 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 0x000001FD2FED6800, 16 bytes long.
 Data: < c&#236;/&#253;           > 00 63 EC 2F FD 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FD2FEC6300, 320 bytes long.
 Data: < h&#237;/&#253;    &#188;&#237;/&#253;   > 00 68 ED 2F FD 01 00 00 80 BC ED 2F FD 01 00 00 
{275} normal block at 0x000001FD2FED6990, 16 bytes long.
 Data: <&#176;5&#238;/&#253;           > B0 35 EE 2F FD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FD2FED6D00, 16 bytes long.
 Data: < 5&#238;/&#253;           > 88 35 EE 2F FD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FD2FEDBFE0, 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 0x000001FD2FED7070, 16 bytes long.
 Data: <`5&#238;/&#253;           > 60 35 EE 2F FD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FD2FEDC700, 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 0x000001FD2FED6F30, 16 bytes long.
 Data: <&#168;4&#238;/&#253;           > A8 34 EE 2F FD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FD2FED6A30, 16 bytes long.
 Data: < 4&#238;/&#253;           > 80 34 EE 2F FD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FD2FED72F0, 16 bytes long.
 Data: <X4&#238;/&#253;           > 58 34 EE 2F FD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FD2FED67B0, 16 bytes long.
 Data: <04&#238;/&#253;           > 30 34 EE 2F FD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FD2FEDF360, 16 bytes long.
 Data: < 4&#238;/&#253;           > 08 34 EE 2F FD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FD2FEDF1D0, 16 bytes long.
 Data: <&#224;3&#238;/&#253;           > E0 33 EE 2F FD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FD2FEDF090, 16 bytes long.
 Data: <p&#214;&#237;/&#253;           > 70 D6 ED 2F FD 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FD2FEDD670, 40 bytes long.
 Data: < &#240;&#237;/&#253;    &#221;&#173;1&#253;   > 90 F0 ED 2F FD 01 00 00 10 DD AD 31 FD 01 00 00 
{261} normal block at 0x000001FD2FEDEFA0, 16 bytes long.
 Data: <&#192;3&#238;/&#253;           > C0 33 EE 2F FD 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FD2FEDEE10, 16 bytes long.
 Data: < 3&#238;/&#253;           > 98 33 EE 2F FD 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FD2FEDC3A0, 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 0x000001FD2FEDEF00, 16 bytes long.
 Data: <p3&#238;/&#253;           > 70 33 EE 2F FD 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001FD2FEE3370, 992 bytes long.
 Data: < &#239;&#237;/&#253;   &#160;&#195;&#237;/&#253;   > 00 EF ED 2F FD 01 00 00 A0 C3 ED 2F FD 01 00 00 
{93} normal block at 0x000001FD2FEDC040, 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 0x000001FD2FED6DA0, 16 bytes long.
 Data: < &#213;&#237;/&#253;           > 90 D5 ED 2F FD 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001FD2FEDD590, 40 bytes long.
 Data: <&#160;m&#237;/&#253;   @&#192;&#237;/&#253;   > A0 6D ED 2F FD 01 00 00 40 C0 ED 2F FD 01 00 00 
{70} normal block at 0x000001FD2FED7520, 16 bytes long.
 Data: < &#234;&#138;h&#247;           > 80 EA 8A 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FD2FED6CB0, 16 bytes long.
 Data: <@&#233;&#138;h&#247;           > 40 E9 8A 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FD2FED6C60, 16 bytes long.
 Data: <&#248;W&#135;h&#247;           > F8 57 87 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FD2FED6E40, 16 bytes long.
 Data: <&#216;W&#135;h&#247;           > D8 57 87 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FD2FED6B70, 16 bytes long.
 Data: <P &#135;h&#247;           > 50 04 87 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FD2FED7390, 16 bytes long.
 Data: <0 &#135;h&#247;           > 30 04 87 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FD2FED7430, 16 bytes long.
 Data: <&#224; &#135;h&#247;           > E0 02 87 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FD2FED7020, 16 bytes long.
 Data: <  &#135;h&#247;           > 10 04 87 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FD2FED6EE0, 16 bytes long.
 Data: <p &#135;h&#247;           > 70 04 87 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FD2FED6940, 16 bytes long.
 Data: < &#192;&#133;h&#247;           > 18 C0 85 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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