Task 38606777

Name hif2a_A28_A34_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-0-6-RND3798_0
Workunit 31560535
Created 14 Apr 2026, 8:15:54 UTC
Sent 14 Apr 2026, 8:17:15 UTC
Report deadline 19 Apr 2026, 8:17:15 UTC
Received 14 Apr 2026, 12:24:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651855
Run time 4 hours 6 min 58 sec
CPU time 3 hours 59 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,773.58 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 487.64 MB
Peak swap size 18.65 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:18:47 (14148): wrapper (7.9.26016): starting
10:18:47 (14148): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A34_0.pdb
QB_A28_A34_0.xml
QB_A28_A34.inpcrd
QB_A28_A34_input.yaml
QB_A28_A34.pdb
QB_A28_A34.prmtop
QB_A28_A34_sys.xml
run.bat
run.sh
10:18:48 (14148): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:18:48 (14148): 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\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:\ProgramData\BOINC\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
14:24:54 (14148): C:/Windows/system32/cmd.exe exited; CPU time 14350.953125
14:24:54 (14148): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 175138021 bytes.
Dumping objects ->
{3835226} normal block at 0x0000000000502C60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835215} normal block at 0x0000000000502E20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x0000000000503210, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835193} normal block at 0x0000000000503360, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x0000000000502DB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835151} normal block at 0x00000000025BAD00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835140} normal block at 0x00000000026154A0, 140 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) : {3835137} normal block at 0x00000000004FC2D0, 8 bytes long.
 Data: <  &#155;     > 00 00 9B 00 00 00 00 00 
{3834535} normal block at 0x0000000002615E60, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x00000000004FCBE0, 8 bytes long.
 Data: <0&#211;N     > 30 D3 4E 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x00000000004F5850, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000000004F65B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x0000000000501B00, 16 bytes long.
 Data: < +P             > 18 2B 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000000000501A60, 16 bytes long.
 Data: <&#240;*P             > F0 2A 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000000005014B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x0000000000502190, 16 bytes long.
 Data: <&#200;*P             > C8 2A 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000000000501F60, 16 bytes long.
 Data: <&#160;*P             > A0 2A 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000000000501F10, 16 bytes long.
 Data: <x*P             > 78 2A 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000000000501CE0, 16 bytes long.
 Data: <P*P             > 50 2A 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000000000502F70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x00000000005022D0, 16 bytes long.
 Data: < &#193;O             > 98 C1 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000000005008B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x0000000000502410, 16 bytes long.
 Data: <p&#193;O             > 70 C1 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000000005018D0, 16 bytes long.
 Data: <H&#193;O             > 48 C1 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000000000501880, 16 bytes long.
 Data: < &#193;O             > 20 C1 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000000000502780, 16 bytes long.
 Data: <&#248;&#192;O             > F8 C0 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000000000502730, 16 bytes long.
 Data: <&#208;&#192;O             > D0 C0 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000000000502550, 16 bytes long.
 Data: <&#168;&#192;O             > A8 C0 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000000000501510, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x00000000005026E0, 16 bytes long.
 Data: < &#192;O             > 80 C0 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000000004FC080, 320 bytes long.
 Data: <&#224;&P       P     > E0 26 50 00 00 00 00 00 10 15 50 00 00 00 00 00 
{267} normal block at 0x0000000000502050, 16 bytes long.
 Data: <0*P             > 30 2A 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000000000501AB0, 16 bytes long.
 Data: < *P             > 08 2A 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000000000501450, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x00000000005025A0, 16 bytes long.
 Data: <&#224;)P             > E0 29 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000000005007F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x0000000000501E20, 16 bytes long.
 Data: <()P             > 28 29 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000000000501970, 16 bytes long.
 Data: < )P             > 00 29 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000000000501920, 16 bytes long.
 Data: <&#216;(P             > D8 28 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000000000501DD0, 16 bytes long.
 Data: <&#176;(P             > B0 28 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000000000502640, 16 bytes long.
 Data: < (P             > 88 28 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000000000501EC0, 16 bytes long.
 Data: <`(P             > 60 28 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000000000501B50, 16 bytes long.
 Data: < &#206;N             > 90 CE 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000000004ECE90, 40 bytes long.
 Data: <P P      &#173;[     > 50 1B 50 00 00 00 00 00 00 AD 5B 02 00 00 00 00 
{253} normal block at 0x0000000000501A10, 16 bytes long.
 Data: <@(P             > 40 28 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000000000502000, 16 bytes long.
 Data: < (P             > 18 28 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000000000500BB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x0000000000502460, 16 bytes long.
 Data: <&#240;'P             > F0 27 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x00000000005027F0, 992 bytes long.
 Data: <`$P     &#176; P     > 60 24 50 00 00 00 00 00 B0 0B 50 00 00 00 00 00 
{85} normal block at 0x0000000000500730, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x00000000004FC4B0, 16 bytes long.
 Data: <&#160;&#194;N             > A0 C2 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x00000000004EC2A0, 40 bytes long.
 Data: <&#176;&#196;O     0 P     > B0 C4 4F 00 00 00 00 00 30 07 50 00 00 00 00 00 
{62} normal block at 0x00000000004FD1D0, 16 bytes long.
 Data: < &#234;&#229;W&#247;           > 80 EA E5 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000000004FC730, 16 bytes long.
 Data: <@&#233;&#229;W&#247;           > 40 E9 E5 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000000004FC460, 16 bytes long.
 Data: <&#248;W&#226;W&#247;           > F8 57 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000000004FCB90, 16 bytes long.
 Data: <&#216;W&#226;W&#247;           > D8 57 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000000004FCCD0, 16 bytes long.
 Data: <P &#226;W&#247;           > 50 04 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000000004FCD70, 16 bytes long.
 Data: <0 &#226;W&#247;           > 30 04 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000000004FC410, 16 bytes long.
 Data: <&#224; &#226;W&#247;           > E0 02 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000000004FC870, 16 bytes long.
 Data: <  &#226;W&#247;           > 10 04 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000000004FD130, 16 bytes long.
 Data: <p &#226;W&#247;           > 70 04 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x00000000004FC7D0, 16 bytes long.
 Data: < &#192;&#224;W&#247;           > 18 C0 E0 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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