Task 38584739

Name HIF2A_A05_A12_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND7356_0
Workunit 31548261
Created 17 Dec 2025, 23:03:36 UTC
Sent 17 Dec 2025, 23:03:39 UTC
Report deadline 22 Dec 2025, 23:03:39 UTC
Received 18 Dec 2025, 0:34:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647028
Run time 1 hours 30 min 40 sec
CPU time 1 hours 32 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 54,997.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 519.10 MB
Peak swap size 12.94 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
00:04:29 (30312): wrapper (7.9.26016): starting
00:04:29 (30312): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A12_0.pdb
QB_A05_A12_0.xml
QB_A05_A12_equil.pdb
QB_A05_A12.inpcrd
QB_A05_A12_input.yaml
QB_A05_A12_mdlambda.pdb
QB_A05_A12_min.pdb
QB_A05_A12_npt.pdb
QB_A05_A12.pdb
QB_A05_A12.prmtop
QB_A05_A12_sys.xml
QB_A05_A12_therm.pdb
run.bat
run.sh
00:04:30 (30312): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:04:30 (30312): 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
01:33:27 (30312): C:/Windows/system32/cmd.exe exited; CPU time 5549.312500
01:33:27 (30312): 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: 126642283 bytes.
Dumping objects ->
{3835596} normal block at 0x00000176628ED420, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835585} normal block at 0x0000017660AE5120, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835574} normal block at 0x0000017660AE4F60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835563} normal block at 0x0000017660AE53C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835552} normal block at 0x0000017660AE5350, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835521} normal block at 0x0000017662939240, 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) : {3835508} normal block at 0x0000017660ADE000, 8 bytes long.
 Data: <  &#248;`v   > 00 00 F8 60 76 01 00 00 
{3833961} normal block at 0x0000017660ADDF10, 8 bytes long.
 Data: <`&#184;&#176;`v   > 60 B8 B0 60 76 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000017660AD0A30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000017660AD1AD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000017660AE5DB0, 16 bytes long.
 Data: <xm&#174;`v           > 78 6D AE 60 76 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000017660AE69E0, 16 bytes long.
 Data: <Pm&#174;`v           > 50 6D AE 60 76 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000017660ADF6F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000017660AE66C0, 16 bytes long.
 Data: <(m&#174;`v           > 28 6D AE 60 76 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000017660AE6670, 16 bytes long.
 Data: < m&#174;`v           > 00 6D AE 60 76 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000017660AE64E0, 16 bytes long.
 Data: <&#216;l&#174;`v           > D8 6C AE 60 76 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017660AE6170, 16 bytes long.
 Data: <&#176;l&#174;`v           > B0 6C AE 60 76 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000017660AE5430, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000017660AE65D0, 16 bytes long.
 Data: <&#216;&#239;&#172;`v           > D8 EF AC 60 76 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017660ADFE70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000017660AE5F40, 16 bytes long.
 Data: <&#176;&#239;&#172;`v           > B0 EF AC 60 76 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017660AE5AE0, 16 bytes long.
 Data: < &#239;&#172;`v           > 88 EF AC 60 76 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017660AE6490, 16 bytes long.
 Data: <`&#239;&#172;`v           > 60 EF AC 60 76 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017660AE6210, 16 bytes long.
 Data: <8&#239;&#172;`v           > 38 EF AC 60 76 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017660AE6940, 16 bytes long.
 Data: < &#239;&#172;`v           > 10 EF AC 60 76 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017660AE68A0, 16 bytes long.
 Data: <&#232;&#238;&#172;`v           > E8 EE AC 60 76 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017660ADFED0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000017660AE6990, 16 bytes long.
 Data: <&#192;&#238;&#172;`v           > C0 EE AC 60 76 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017660ACEEC0, 320 bytes long.
 Data: < i&#174;`v   &#208;&#254;&#173;`v   > 90 69 AE 60 76 01 00 00 D0 FE AD 60 76 01 00 00 
{276} normal block at 0x0000017660AE6440, 16 bytes long.
 Data: < l&#174;`v           > 90 6C AE 60 76 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017660AE62B0, 16 bytes long.
 Data: <hl&#174;`v           > 68 6C AE 60 76 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000017660ADFF90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000017660AE6120, 16 bytes long.
 Data: <@l&#174;`v           > 40 6C AE 60 76 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000017660ADFE10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000017660AE6350, 16 bytes long.
 Data: < k&#174;`v           > 88 6B AE 60 76 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017660AE6620, 16 bytes long.
 Data: <`k&#174;`v           > 60 6B AE 60 76 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017660AE63F0, 16 bytes long.
 Data: <8k&#174;`v           > 38 6B AE 60 76 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000017660AE5C20, 16 bytes long.
 Data: < k&#174;`v           > 10 6B AE 60 76 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017660AE5EA0, 16 bytes long.
 Data: <&#232;j&#174;`v           > E8 6A AE 60 76 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017660AE5C70, 16 bytes long.
 Data: <&#192;j&#174;`v           > C0 6A AE 60 76 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017660AE60D0, 16 bytes long.
 Data: <&#160;T&#174;`v           > A0 54 AE 60 76 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000017660AE54A0, 40 bytes long.
 Data: <&#208;`&#174;`v   @&#146;&#147;bv   > D0 60 AE 60 76 01 00 00 40 92 93 62 76 01 00 00 
{262} normal block at 0x0000017660AE61C0, 16 bytes long.
 Data: <&#160;j&#174;`v           > A0 6A AE 60 76 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000017660AE6580, 16 bytes long.
 Data: <xj&#174;`v           > 78 6A AE 60 76 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000017660ADFB10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000017660AE6260, 16 bytes long.
 Data: <Pj&#174;`v           > 50 6A AE 60 76 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000017660AE6A50, 992 bytes long.
 Data: <`b&#174;`v    &#251;&#173;`v   > 60 62 AE 60 76 01 00 00 10 FB AD 60 76 01 00 00 
{94} normal block at 0x0000017660ADFB70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000017660ADDD80, 16 bytes long.
 Data: <&#240; &#174;`v           > F0 0E AE 60 76 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000017660AE0EF0, 40 bytes long.
 Data: < &#221;&#173;`v   p&#251;&#173;`v   > 80 DD AD 60 76 01 00 00 70 FB AD 60 76 01 00 00 
{71} normal block at 0x0000017660ADE0F0, 16 bytes long.
 Data: < &#234;&#222;&#253;&#246;           > 80 EA DE FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000017660ADDC40, 16 bytes long.
 Data: <@&#233;&#222;&#253;&#246;           > 40 E9 DE FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000017660ADD560, 16 bytes long.
 Data: <&#248;W&#219;&#253;&#246;           > F8 57 DB FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000017660ADD510, 16 bytes long.
 Data: <&#216;W&#219;&#253;&#246;           > D8 57 DB FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000017660ADD7E0, 16 bytes long.
 Data: <P &#219;&#253;&#246;           > 50 04 DB FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017660ADD380, 16 bytes long.
 Data: <0 &#219;&#253;&#246;           > 30 04 DB FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017660ADD4C0, 16 bytes long.
 Data: <&#224; &#219;&#253;&#246;           > E0 02 DB FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000017660ADDB50, 16 bytes long.
 Data: <  &#219;&#253;&#246;           > 10 04 DB FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000017660ADD330, 16 bytes long.
 Data: <p &#219;&#253;&#246;           > 70 04 DB FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000017660ADD650, 16 bytes long.
 Data: < &#192;&#217;&#253;&#246;           > 18 C0 D9 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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