Task 38583086

Name HIF2A_A32_A06_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND7722_0
Workunit 31547284
Created 13 Dec 2025, 19:00:24 UTC
Sent 13 Dec 2025, 19:00:25 UTC
Report deadline 18 Dec 2025, 19:00:25 UTC
Received 14 Dec 2025, 10:31:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 596249
Run time 4 hours 51 min 38 sec
CPU time 4 hours 25 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,528.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 436.37 MB
Peak swap size 3.44 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
00:40:58 (12048): wrapper (7.9.26016): starting
00:40:58 (12048): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A06_0.pdb
QB_A32_A06_0.xml
QB_A32_A06_equil.pdb
QB_A32_A06.inpcrd
QB_A32_A06_input.yaml
QB_A32_A06_mdlambda.pdb
QB_A32_A06_min.pdb
QB_A32_A06_npt.pdb
QB_A32_A06.pdb
QB_A32_A06.prmtop
QB_A32_A06_sys.xml
QB_A32_A06_therm.pdb
run.bat
run.sh
00:41:01 (12048): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:41:01 (12048): 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\8\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\8\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
05:30:44 (12048): C:/Windows/system32/cmd.exe exited; CPU time 15946.046875
05:30:44 (12048): 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: 220670349 bytes.
Dumping objects ->
{3835222} normal block at 0x0000027C95AC7430, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x0000027C95AC6D30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835200} normal block at 0x0000027C95AC7190, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835189} normal block at 0x0000027C95AC66A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835178} normal block at 0x0000027C95AC67F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835147} normal block at 0x0000027C976D34F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835136} normal block at 0x0000027C976ED2E0, 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) : {3835133} normal block at 0x0000027C95A972D0, 8 bytes long.
 Data: <  J&#151;|   > 00 00 4A 97 7C 02 00 00 
{3834532} normal block at 0x0000027C976ED4F0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x0000027C95A96BF0, 8 bytes long.
 Data: <&#176;&#192;n&#151;|   > B0 C0 6E 97 7C 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000027C95AA11B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027C95A8AFF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000027C95AA2C90, 16 bytes long.
 Data: <&#248;C&#170;&#149;|           > F8 43 AA 95 7C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027C95AA2E20, 16 bytes long.
 Data: <&#208;C&#170;&#149;|           > D0 43 AA 95 7C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027C95A9D170, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000027C95AA2C40, 16 bytes long.
 Data: <&#168;C&#170;&#149;|           > A8 43 AA 95 7C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000027C95AA26A0, 16 bytes long.
 Data: < C&#170;&#149;|           > 80 43 AA 95 7C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000027C95AA2290, 16 bytes long.
 Data: <XC&#170;&#149;|           > 58 43 AA 95 7C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027C95AA2830, 16 bytes long.
 Data: <0C&#170;&#149;|           > 30 43 AA 95 7C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027C95A9BAD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000027C95AA2790, 16 bytes long.
 Data: < &#206;&#168;&#149;|           > 98 CE A8 95 7C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027C95A9CF90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000027C95AA24C0, 16 bytes long.
 Data: <p&#206;&#168;&#149;|           > 70 CE A8 95 7C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027C95AA2150, 16 bytes long.
 Data: <H&#206;&#168;&#149;|           > 48 CE A8 95 7C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000027C95AA3000, 16 bytes long.
 Data: < &#206;&#168;&#149;|           > 20 CE A8 95 7C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027C95AA2D80, 16 bytes long.
 Data: <&#248;&#205;&#168;&#149;|           > F8 CD A8 95 7C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000027C95AA2420, 16 bytes long.
 Data: <&#208;&#205;&#168;&#149;|           > D0 CD A8 95 7C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027C95AA2240, 16 bytes long.
 Data: <&#168;&#205;&#168;&#149;|           > A8 CD A8 95 7C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000027C95A9DA70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000027C95AA2A60, 16 bytes long.
 Data: < &#205;&#168;&#149;|           > 80 CD A8 95 7C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000027C95A8CD80, 320 bytes long.
 Data: <`*&#170;&#149;|   p&#218;&#169;&#149;|   > 60 2A AA 95 7C 02 00 00 70 DA A9 95 7C 02 00 00 
{269} normal block at 0x0000027C95AA2EC0, 16 bytes long.
 Data: < C&#170;&#149;|           > 10 43 AA 95 7C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027C95AA22E0, 16 bytes long.
 Data: <&#232;B&#170;&#149;|           > E8 42 AA 95 7C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027C95A9D230, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000027C95AA2380, 16 bytes long.
 Data: <&#192;B&#170;&#149;|           > C0 42 AA 95 7C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027C95A9D110, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000027C95AA2970, 16 bytes long.
 Data: < B&#170;&#149;|           > 08 42 AA 95 7C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000027C95AA2DD0, 16 bytes long.
 Data: <&#224;A&#170;&#149;|           > E0 41 AA 95 7C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000027C95AA2A10, 16 bytes long.
 Data: <&#184;A&#170;&#149;|           > B8 41 AA 95 7C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000027C95AA2560, 16 bytes long.
 Data: < A&#170;&#149;|           > 90 41 AA 95 7C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000027C95AA2880, 16 bytes long.
 Data: <hA&#170;&#149;|           > 68 41 AA 95 7C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000027C95AA2470, 16 bytes long.
 Data: <@A&#170;&#149;|           > 40 41 AA 95 7C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000027C95AA2100, 16 bytes long.
 Data: <`&#186;&#169;&#149;|           > 60 BA A9 95 7C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000027C95A9BA60, 40 bytes long.
 Data: < !&#170;&#149;|   &#240;4m&#151;|   > 00 21 AA 95 7C 02 00 00 F0 34 6D 97 7C 02 00 00 
{255} normal block at 0x0000027C95AA2330, 16 bytes long.
 Data: < A&#170;&#149;|           > 20 41 AA 95 7C 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000027C95AA2740, 16 bytes long.
 Data: <&#248;@&#170;&#149;|           > F8 40 AA 95 7C 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000027C95A9D410, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000027C95AA2FB0, 16 bytes long.
 Data: <&#208;@&#170;&#149;|           > D0 40 AA 95 7C 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000027C95AA40D0, 992 bytes long.
 Data: <&#176;/&#170;&#149;|    &#212;&#169;&#149;|   > B0 2F AA 95 7C 02 00 00 10 D4 A9 95 7C 02 00 00 
{87} normal block at 0x0000027C95A9D890, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000027C95A96B50, 16 bytes long.
 Data: <@&#187;&#169;&#149;|           > 40 BB A9 95 7C 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000027C95A9BB40, 40 bytes long.
 Data: <Pk&#169;&#149;|    &#216;&#169;&#149;|   > 50 6B A9 95 7C 02 00 00 90 D8 A9 95 7C 02 00 00 
{64} normal block at 0x0000027C95A970F0, 16 bytes long.
 Data: < &#234;&#252;3&#247;           > 80 EA FC 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000027C95A96970, 16 bytes long.
 Data: <@&#233;&#252;3&#247;           > 40 E9 FC 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000027C95A973C0, 16 bytes long.
 Data: <&#248;W&#249;3&#247;           > F8 57 F9 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000027C95A97280, 16 bytes long.
 Data: <&#216;W&#249;3&#247;           > D8 57 F9 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000027C95A96B00, 16 bytes long.
 Data: <P &#249;3&#247;           > 50 04 F9 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000027C95A96E20, 16 bytes long.
 Data: <0 &#249;3&#247;           > 30 04 F9 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000027C95A97550, 16 bytes long.
 Data: <&#224; &#249;3&#247;           > E0 02 F9 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000027C95A96C90, 16 bytes long.
 Data: <  &#249;3&#247;           > 10 04 F9 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000027C95A96CE0, 16 bytes long.
 Data: <p &#249;3&#247;           > 70 04 F9 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000027C95A96A60, 16 bytes long.
 Data: < &#192;&#247;3&#247;           > 18 C0 F7 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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