Task 38607387

Name hif2a_A28_A06_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND2272_0
Workunit 31560883
Created 14 Apr 2026, 10:04:57 UTC
Sent 14 Apr 2026, 10:05:08 UTC
Report deadline 19 Apr 2026, 10:05:08 UTC
Received 15 Apr 2026, 3:57:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642839
Run time 10 hours 48 min 58 sec
CPU time 10 hours 37 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,493.15 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 409.64 MB
Peak swap size 3.38 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
19:09:36 (19544): wrapper (7.9.26016): starting
19:09:36 (19544): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A06_0.pdb
QB_A28_A06_0.xml
QB_A28_A06.inpcrd
QB_A28_A06_input.yaml
QB_A28_A06.pdb
QB_A28_A06.prmtop
QB_A28_A06_sys.xml
run.bat
run.sh
19:09:37 (19544): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:09:37 (19544): 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
05:56:38 (19544): C:/Windows/system32/cmd.exe exited; CPU time 38244.531250
05:56:38 (19544): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 530841923 bytes.
Dumping objects ->
{3835449} normal block at 0x00000252E8F76B00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835438} normal block at 0x00000252E8F76F60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835427} normal block at 0x00000252E8F76780, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835416} normal block at 0x00000252E8F77350, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835405} normal block at 0x00000252E8F766A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835374} normal block at 0x00000252EAB0C740, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835363} normal block at 0x00000252EAB04270, 141 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) : {3835360} normal block at 0x00000252E8F47120, 8 bytes long.
 Data: <  &#242;&#232;R   > 00 00 F2 E8 52 02 00 00 
{3834642} normal block at 0x00000252EAB04000, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x00000252E8F470D0, 8 bytes long.
 Data: <`k&#186;&#234;R   > 60 6B BA EA 52 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000252E8F52150, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000252E8F3B610, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x00000252E8F53A00, 16 bytes long.
 Data: < C&#245;&#232;R           > 88 43 F5 E8 52 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000252E8F53910, 16 bytes long.
 Data: <`C&#245;&#232;R           > 60 43 F5 E8 52 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000252E8F4BD20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x00000252E8F53690, 16 bytes long.
 Data: <8C&#245;&#232;R           > 38 43 F5 E8 52 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000252E8F53140, 16 bytes long.
 Data: < C&#245;&#232;R           > 10 43 F5 E8 52 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000252E8F53A50, 16 bytes long.
 Data: <&#232;B&#245;&#232;R           > E8 42 F5 E8 52 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000252E8F538C0, 16 bytes long.
 Data: <&#192;B&#245;&#232;R           > C0 42 F5 E8 52 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000252E8F4E3C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x00000252E8F530F0, 16 bytes long.
 Data: <&#232;b&#243;&#232;R           > E8 62 F3 E8 52 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000252E8F4BCC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x00000252E8F53640, 16 bytes long.
 Data: <&#192;b&#243;&#232;R           > C0 62 F3 E8 52 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000252E8F539B0, 16 bytes long.
 Data: < b&#243;&#232;R           > 98 62 F3 E8 52 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000252E8F53E60, 16 bytes long.
 Data: <pb&#243;&#232;R           > 70 62 F3 E8 52 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000252E8F535F0, 16 bytes long.
 Data: <Hb&#243;&#232;R           > 48 62 F3 E8 52 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000252E8F53780, 16 bytes long.
 Data: < b&#243;&#232;R           > 20 62 F3 E8 52 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000252E8F53FA0, 16 bytes long.
 Data: <&#248;a&#243;&#232;R           > F8 61 F3 E8 52 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000252E8F4C260, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x00000252E8F53C80, 16 bytes long.
 Data: <&#208;a&#243;&#232;R           > D0 61 F3 E8 52 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000252E8F361D0, 320 bytes long.
 Data: < <&#245;&#232;R   `&#194;&#244;&#232;R   > 80 3C F5 E8 52 02 00 00 60 C2 F4 E8 52 02 00 00 
{273} normal block at 0x00000252E8F53F50, 16 bytes long.
 Data: <&#160;B&#245;&#232;R           > A0 42 F5 E8 52 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000252E8F53CD0, 16 bytes long.
 Data: <xB&#245;&#232;R           > 78 42 F5 E8 52 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000252E8F4C4A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x00000252E8F53BE0, 16 bytes long.
 Data: <PB&#245;&#232;R           > 50 42 F5 E8 52 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000252E8F4C9E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x00000252E8F537D0, 16 bytes long.
 Data: < A&#245;&#232;R           > 98 41 F5 E8 52 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000252E8F53870, 16 bytes long.
 Data: <pA&#245;&#232;R           > 70 41 F5 E8 52 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000252E8F53960, 16 bytes long.
 Data: <HA&#245;&#232;R           > 48 41 F5 E8 52 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000252E8F536E0, 16 bytes long.
 Data: < A&#245;&#232;R           > 20 41 F5 E8 52 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000252E8F530A0, 16 bytes long.
 Data: <&#248;@&#245;&#232;R           > F8 40 F5 E8 52 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000252E8F53F00, 16 bytes long.
 Data: <&#208;@&#245;&#232;R           > D0 40 F5 E8 52 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000252E8F53B40, 16 bytes long.
 Data: <&#176;&#224;&#244;&#232;R           > B0 E0 F4 E8 52 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000252E8F4E0B0, 40 bytes long.
 Data: <@;&#245;&#232;R   @&#199;&#176;&#234;R   > 40 3B F5 E8 52 02 00 00 40 C7 B0 EA 52 02 00 00 
{259} normal block at 0x00000252E8F53B90, 16 bytes long.
 Data: <&#176;@&#245;&#232;R           > B0 40 F5 E8 52 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000252E8F53370, 16 bytes long.
 Data: < @&#245;&#232;R           > 88 40 F5 E8 52 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000252E8F4BC60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x00000252E8F53820, 16 bytes long.
 Data: <`@&#245;&#232;R           > 60 40 F5 E8 52 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000252E8F54060, 992 bytes long.
 Data: < 8&#245;&#232;R   `&#188;&#244;&#232;R   > 20 38 F5 E8 52 02 00 00 60 BC F4 E8 52 02 00 00 
{91} normal block at 0x00000252E8F4C620, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x00000252E8F473F0, 16 bytes long.
 Data: <0&#228;&#244;&#232;R           > 30 E4 F4 E8 52 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000252E8F4E430, 40 bytes long.
 Data: <&#240;s&#244;&#232;R    &#198;&#244;&#232;R   > F0 73 F4 E8 52 02 00 00 20 C6 F4 E8 52 02 00 00 
{68} normal block at 0x00000252E8F47C10, 16 bytes long.
 Data: < &#234;Y&#204;&#246;           > 80 EA 59 CC F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000252E8F473A0, 16 bytes long.
 Data: <@&#233;Y&#204;&#246;           > 40 E9 59 CC F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000252E8F47CB0, 16 bytes long.
 Data: <&#248;WV&#204;&#246;           > F8 57 56 CC F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000252E8F47C60, 16 bytes long.
 Data: <&#216;WV&#204;&#246;           > D8 57 56 CC F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000252E8F47B70, 16 bytes long.
 Data: <P V&#204;&#246;           > 50 04 56 CC F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000252E8F471C0, 16 bytes long.
 Data: <0 V&#204;&#246;           > 30 04 56 CC F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000252E8F47DA0, 16 bytes long.
 Data: <&#224; V&#204;&#246;           > E0 02 56 CC F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000252E8F47350, 16 bytes long.
 Data: <  V&#204;&#246;           > 10 04 56 CC F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000252E8F47B20, 16 bytes long.
 Data: <p V&#204;&#246;           > 70 04 56 CC F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000252E8F47490, 16 bytes long.
 Data: < &#192;T&#204;&#246;           > 18 C0 54 CC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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