Task 38581895

Name HIF2A_A36_A09_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND5084_0
Workunit 31546291
Created 12 Dec 2025, 17:03:54 UTC
Sent 12 Dec 2025, 17:04:01 UTC
Report deadline 17 Dec 2025, 17:04:01 UTC
Received 12 Dec 2025, 23:51:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 620523
Run time 6 hours 24 min 1 sec
CPU time 6 hours 18 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 4,378.61 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 413.31 MB
Peak swap size 2.65 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
03:16:39 (7836): wrapper (7.9.26016): starting
03:16:39 (7836): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A36_A09_0.pdb
QB_A36_A09_0.xml
QB_A36_A09_equil.pdb
QB_A36_A09.inpcrd
QB_A36_A09_input.yaml
QB_A36_A09_mdlambda.pdb
QB_A36_A09_min.pdb
QB_A36_A09_npt.pdb
QB_A36_A09.pdb
QB_A36_A09.prmtop
QB_A36_A09_sys.xml
QB_A36_A09_therm.pdb
run.bat
run.sh
03:16:40 (7836): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:16:40 (7836): 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\0\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\0\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
09:49:30 (7836): C:/Windows/system32/cmd.exe exited; CPU time 22729.250000
09:49:30 (7836): 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: 239280425 bytes.
Dumping objects ->
{3835300} normal block at 0x000001E6307A4EE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835289} normal block at 0x000001E6307A53B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835278} normal block at 0x000001E6307A4A80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835267} normal block at 0x000001E6307A4D90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835256} normal block at 0x000001E6307A4CB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835225} normal block at 0x000001E63221B640, 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) : {3835212} normal block at 0x000001E63077E330, 8 bytes long.
 Data: <  s0&#230;   > 00 00 73 30 E6 01 00 00 
{3833945} normal block at 0x000001E63077E470, 8 bytes long.
 Data: < k'2&#230;   > 00 6B 27 32 E6 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001E63077FE20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E63077B920, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001E630776390, 16 bytes long.
 Data: <X$x0&#230;           > 58 24 78 30 E6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E630776200, 16 bytes long.
 Data: <0$x0&#230;           > 30 24 78 30 E6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E63077C180, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001E6307761B0, 16 bytes long.
 Data: < $x0&#230;           > 08 24 78 30 E6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E630775AD0, 16 bytes long.
 Data: <&#224;#x0&#230;           > E0 23 78 30 E6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E630776020, 16 bytes long.
 Data: <&#184;#x0&#230;           > B8 23 78 30 E6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E630776340, 16 bytes long.
 Data: < #x0&#230;           > 90 23 78 30 E6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E63077A920, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001E6307767F0, 16 bytes long.
 Data: <&#184;&#184;w0&#230;           > B8 B8 77 30 E6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E63077C4E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001E6307767A0, 16 bytes long.
 Data: < &#184;w0&#230;           > 90 B8 77 30 E6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E630776A20, 16 bytes long.
 Data: <h&#184;w0&#230;           > 68 B8 77 30 E6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E6307766B0, 16 bytes long.
 Data: <@&#184;w0&#230;           > 40 B8 77 30 E6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E630775FD0, 16 bytes long.
 Data: < &#184;w0&#230;           > 18 B8 77 30 E6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E63077DED0, 16 bytes long.
 Data: <&#240;&#183;w0&#230;           > F0 B7 77 30 E6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E63077E600, 16 bytes long.
 Data: <&#200;&#183;w0&#230;           > C8 B7 77 30 E6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E63077BA00, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{270} normal block at 0x000001E63077E5B0, 16 bytes long.
 Data: <&#160;&#183;w0&#230;           > A0 B7 77 30 E6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E63077B7A0, 320 bytes long.
 Data: <&#176;&#229;w0&#230;    &#186;w0&#230;   > B0 E5 77 30 E6 01 00 00 00 BA 77 30 E6 01 00 00 
{268} normal block at 0x000001E63077DFC0, 16 bytes long.
 Data: <p#x0&#230;           > 70 23 78 30 E6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E63077DF70, 16 bytes long.
 Data: <H#x0&#230;           > 48 23 78 30 E6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E63077C6C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001E63077E560, 16 bytes long.
 Data: < #x0&#230;           > 20 23 78 30 E6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E63077C900, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001E63077E510, 16 bytes long.
 Data: <h"x0&#230;           > 68 22 78 30 E6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E63077DF20, 16 bytes long.
 Data: <@"x0&#230;           > 40 22 78 30 E6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E63077E4C0, 16 bytes long.
 Data: < "x0&#230;           > 18 22 78 30 E6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E63077E380, 16 bytes long.
 Data: <&#240;!x0&#230;           > F0 21 78 30 E6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E63077E150, 16 bytes long.
 Data: <&#200;!x0&#230;           > C8 21 78 30 E6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E63077E0B0, 16 bytes long.
 Data: <&#160;!x0&#230;           > A0 21 78 30 E6 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E63077E420, 16 bytes long.
 Data: < &#173;w0&#230;           > 80 AD 77 30 E6 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001E63077AD80, 40 bytes long.
 Data: < &#228;w0&#230;   @&#182;!2&#230;   > 20 E4 77 30 E6 01 00 00 40 B6 21 32 E6 01 00 00 
{254} normal block at 0x000001E63077E2E0, 16 bytes long.
 Data: < !x0&#230;           > 80 21 78 30 E6 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001E63077E060, 16 bytes long.
 Data: <X!x0&#230;           > 58 21 78 30 E6 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001E63077C480, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001E63077E3D0, 16 bytes long.
 Data: <0!x0&#230;           > 30 21 78 30 E6 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001E630782130, 992 bytes long.
 Data: <&#208;&#227;w0&#230;    &#196;w0&#230;   > D0 E3 77 30 E6 01 00 00 80 C4 77 30 E6 01 00 00 
{86} normal block at 0x000001E63077C7E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001E630776610, 16 bytes long.
 Data: <p&#170;w0&#230;           > 70 AA 77 30 E6 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001E63077AA70, 40 bytes long.
 Data: < fw0&#230;   &#224;&#199;w0&#230;   > 10 66 77 30 E6 01 00 00 E0 C7 77 30 E6 01 00 00 
{63} normal block at 0x000001E630776980, 16 bytes long.
 Data: < &#234;d&#130;&#247;           > 80 EA 64 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E630776660, 16 bytes long.
 Data: <@&#233;d&#130;&#247;           > 40 E9 64 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E630776160, 16 bytes long.
 Data: <&#248;Wa&#130;&#247;           > F8 57 61 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E6307763E0, 16 bytes long.
 Data: <&#216;Wa&#130;&#247;           > D8 57 61 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E630775DA0, 16 bytes long.
 Data: <P a&#130;&#247;           > 50 04 61 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001E630776930, 16 bytes long.
 Data: <0 a&#130;&#247;           > 30 04 61 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001E6307762F0, 16 bytes long.
 Data: <&#224; a&#130;&#247;           > E0 02 61 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001E630775E90, 16 bytes long.
 Data: <  a&#130;&#247;           > 10 04 61 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001E630775D50, 16 bytes long.
 Data: <p a&#130;&#247;           > 70 04 61 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001E630776520, 16 bytes long.
 Data: < &#192;_&#130;&#247;           > 18 C0 5F 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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