Task 38582065

Name HIF2A_A34_A01_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND6406_0
Workunit 31546434
Created 12 Dec 2025, 20:09:56 UTC
Sent 12 Dec 2025, 20:09:59 UTC
Report deadline 17 Dec 2025, 20:09:59 UTC
Received 13 Dec 2025, 12:56:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610797
Run time 2 hours 7 min 26 sec
CPU time 2 hours 7 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 56,780.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 517.16 MB
Peak swap size 12.70 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:51:05 (26536): wrapper (7.9.26016): starting
11:51:05 (26536): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A01_0.pdb
QB_A34_A01_0.xml
QB_A34_A01_equil.pdb
QB_A34_A01.inpcrd
QB_A34_A01_input.yaml
QB_A34_A01_mdlambda.pdb
QB_A34_A01_min.pdb
QB_A34_A01_npt.pdb
QB_A34_A01.pdb
QB_A34_A01.prmtop
QB_A34_A01_sys.xml
QB_A34_A01_therm.pdb
run.bat
run.sh
11:51:06 (26536): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:51:06 (26536): 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:\DataBOINC\slots\1\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:\DataBOINC\slots\1\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
13:56:21 (26536): C:/Windows/system32/cmd.exe exited; CPU time 7646.250000
13:56:21 (26536): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 145042997 bytes.
Dumping objects ->
{3835603} normal block at 0x000002C213929620, 48 bytes long.
 Data: <PATH=C:\DataBOIN> 50 41 54 48 3D 43 3A 5C 44 61 74 61 42 4F 49 4E 
{3835592} normal block at 0x000002C215721070, 32 bytes long.
 Data: <HOME=C:\DataBOIN> 48 4F 4D 45 3D 43 3A 5C 44 61 74 61 42 4F 49 4E 
{3835581} normal block at 0x000002C215722090, 32 bytes long.
 Data: <TMP=C:\DataBOINC> 54 4D 50 3D 43 3A 5C 44 61 74 61 42 4F 49 4E 43 
{3835570} normal block at 0x000002C2157224B0, 32 bytes long.
 Data: <TEMP=C:\DataBOIN> 54 45 4D 50 3D 43 3A 5C 44 61 74 61 42 4F 49 4E 
{3835559} normal block at 0x000002C215721C10, 32 bytes long.
 Data: <TMPDIR=C:\DataBO> 54 4D 50 44 49 52 3D 43 3A 5C 44 61 74 61 42 4F 
{3835528} normal block at 0x000002C2139292A0, 48 bytes long.
 Data: <PATH=C:\DataBOIN> 50 41 54 48 3D 43 3A 5C 44 61 74 61 42 4F 49 4E 
{3835517} normal block at 0x000002C2156EEFA0, 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) : {3835514} normal block at 0x000002C2138FDC60, 8 bytes long.
 Data: <    &#194;   > 00 00 8D 13 C2 02 00 00 
{3834714} normal block at 0x000002C2156EF260, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000002C2138FDB70, 8 bytes long.
 Data: <@&#217;&#142; &#194;   > 40 D9 8E 13 C2 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002C2138F1370, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002C2138F2060, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000002C213905CB0, 16 bytes long.
 Data: <&#168;n  &#194;           > A8 6E 90 13 C2 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002C213906570, 16 bytes long.
 Data: < n  &#194;           > 80 6E 90 13 C2 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002C213900570, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000002C213905C60, 16 bytes long.
 Data: <Xn  &#194;           > 58 6E 90 13 C2 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002C213906480, 16 bytes long.
 Data: <0n  &#194;           > 30 6E 90 13 C2 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002C213906A20, 16 bytes long.
 Data: < n  &#194;           > 08 6E 90 13 C2 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002C213906430, 16 bytes long.
 Data: <&#224;m  &#194;           > E0 6D 90 13 C2 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002C213904670, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000002C213906070, 16 bytes long.
 Data: <x	  &#194;           > 78 09 8F 13 C2 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002C213900210, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000002C213906930, 16 bytes long.
 Data: <P	  &#194;           > 50 09 8F 13 C2 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002C213906840, 16 bytes long.
 Data: <(	  &#194;           > 28 09 8F 13 C2 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002C213905E40, 16 bytes long.
 Data: < 	  &#194;           > 00 09 8F 13 C2 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002C2139069D0, 16 bytes long.
 Data: <&#216;   &#194;           > D8 08 8F 13 C2 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002C213906B10, 16 bytes long.
 Data: <&#176;   &#194;           > B0 08 8F 13 C2 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002C2139063E0, 16 bytes long.
 Data: <    &#194;           > 88 08 8F 13 C2 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002C2138FFF10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000002C2139067F0, 16 bytes long.
 Data: <`   &#194;           > 60 08 8F 13 C2 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002C2138F0860, 320 bytes long.
 Data: <&#240;g  &#194;    &#255;  &#194;   > F0 67 90 13 C2 02 00 00 10 FF 8F 13 C2 02 00 00 
{277} normal block at 0x000002C213906750, 16 bytes long.
 Data: <&#192;m  &#194;           > C0 6D 90 13 C2 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002C213906700, 16 bytes long.
 Data: < m  &#194;           > 98 6D 90 13 C2 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002C2138FFF70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000002C213906AC0, 16 bytes long.
 Data: <pm  &#194;           > 70 6D 90 13 C2 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002C2139001B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000002C213906340, 16 bytes long.
 Data: <&#184;l  &#194;           > B8 6C 90 13 C2 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002C213906250, 16 bytes long.
 Data: < l  &#194;           > 90 6C 90 13 C2 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002C213905F80, 16 bytes long.
 Data: <hl  &#194;           > 68 6C 90 13 C2 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002C213905C10, 16 bytes long.
 Data: <@l  &#194;           > 40 6C 90 13 C2 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002C213905FD0, 16 bytes long.
 Data: < l  &#194;           > 18 6C 90 13 C2 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002C2139067A0, 16 bytes long.
 Data: <&#240;k  &#194;           > F0 6B 90 13 C2 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002C2139062A0, 16 bytes long.
 Data: <&#224;?  &#194;           > E0 3F 90 13 C2 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002C213903FE0, 40 bytes long.
 Data: <&#160;b  &#194;   &#160;&#146;&#146; &#194;   > A0 62 90 13 C2 02 00 00 A0 92 92 13 C2 02 00 00 
{263} normal block at 0x000002C213906390, 16 bytes long.
 Data: <&#208;k  &#194;           > D0 6B 90 13 C2 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002C2139066B0, 16 bytes long.
 Data: <&#168;k  &#194;           > A8 6B 90 13 C2 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002C213900510, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000002C213906980, 16 bytes long.
 Data: < k  &#194;           > 80 6B 90 13 C2 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002C213906B80, 992 bytes long.
 Data: < i  &#194;       &#194;   > 80 69 90 13 C2 02 00 00 10 05 90 13 C2 02 00 00 
{95} normal block at 0x000002C213900150, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002C2138FDD00, 16 bytes long.
 Data: <p?  &#194;           > 70 3F 90 13 C2 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002C213903F70, 40 bytes long.
 Data: < &#221;  &#194;   P   &#194;   > 00 DD 8F 13 C2 02 00 00 50 01 90 13 C2 02 00 00 
{72} normal block at 0x000002C2138FDEE0, 16 bytes long.
 Data: < &#234;.&#190;&#246;           > 80 EA 2E BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002C2138FE0C0, 16 bytes long.
 Data: <@&#233;.&#190;&#246;           > 40 E9 2E BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002C2138FDE90, 16 bytes long.
 Data: <&#248;W+&#190;&#246;           > F8 57 2B BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002C2138FDE40, 16 bytes long.
 Data: <&#216;W+&#190;&#246;           > D8 57 2B BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002C2138FD6C0, 16 bytes long.
 Data: <P +&#190;&#246;           > 50 04 2B BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002C2138FD710, 16 bytes long.
 Data: <0 +&#190;&#246;           > 30 04 2B BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002C2138FE1B0, 16 bytes long.
 Data: <&#224; +&#190;&#246;           > E0 02 2B BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002C2138FDAD0, 16 bytes long.
 Data: <  +&#190;&#246;           > 10 04 2B BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002C2138FE250, 16 bytes long.
 Data: <p +&#190;&#246;           > 70 04 2B BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002C2138FDA80, 16 bytes long.
 Data: < &#192;)&#190;&#246;           > 18 C0 29 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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