Task 38611287

Name hif2a_A02_A08_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND9543_0
Workunit 31564051
Created 15 Apr 2026, 18:03:08 UTC
Sent 15 Apr 2026, 18:03:12 UTC
Report deadline 20 Apr 2026, 18:03:12 UTC
Received 16 Apr 2026, 3:13:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651855
Run time 4 hours 28 min 57 sec
CPU time 4 hours 28 min 57 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 493.79 MB
Peak swap size 18.66 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
00:45:30 (4384): wrapper (7.9.26016): starting
00:45:30 (4384): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A08_0.pdb
QB_A02_A08_0.xml
QB_A02_A08.inpcrd
QB_A02_A08_input.yaml
QB_A02_A08.pdb
QB_A02_A08.prmtop
QB_A02_A08_sys.xml
run.bat
run.sh
00:45:31 (4384): Library/usr/bin/tar.exe exited; CPU time 0.031250
00:45:31 (4384): 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\4\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\4\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
05:13:04 (4384): C:/Windows/system32/cmd.exe exited; CPU time 16137.437500
05:13:04 (4384): 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: 190694547 bytes.
Dumping objects ->
{3835226} normal block at 0x0000000000572E10, 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 0x0000000000572DA0, 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 0x0000000000572D30, 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 0x0000000000572C50, 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 0x0000000000572BE0, 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 0x0000000002639570, 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 0x00000000026E0760, 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 0x000000000056C330, 8 bytes long.
 Data: <  S     > 00 00 53 00 00 00 00 00 
{3834535} normal block at 0x00000000026E0C40, 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 0x000000000056C970, 8 bytes long.
 Data: <0&#211;U     > 30 D3 55 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x0000000000566690, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000000000055E4A0, 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 0x0000000000572290, 16 bytes long.
 Data: <H)W             > 48 29 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000000000571E30, 16 bytes long.
 Data: < )W             > 20 29 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000000000570BC0, 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 0x0000000000571CA0, 16 bytes long.
 Data: <&#248;(W             > F8 28 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000000000572420, 16 bytes long.
 Data: <&#208;(W             > D0 28 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000000005721A0, 16 bytes long.
 Data: <&#168;(W             > A8 28 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000000000571840, 16 bytes long.
 Data: < (W             > 80 28 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000000005730B0, 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 0x00000000005723D0, 16 bytes long.
 Data: <&#200;&#191;V             > C8 BF 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000000005710A0, 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 0x00000000005725B0, 16 bytes long.
 Data: <&#160;&#191;V             > A0 BF 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000000000571930, 16 bytes long.
 Data: <x&#191;V             > 78 BF 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000000000571D90, 16 bytes long.
 Data: <P&#191;V             > 50 BF 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000000005717F0, 16 bytes long.
 Data: <(&#191;V             > 28 BF 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000000000571B10, 16 bytes long.
 Data: < &#191;V             > 00 BF 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000000000572560, 16 bytes long.
 Data: <&#216;&#190;V             > D8 BE 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000000005707A0, 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 0x0000000000571C00, 16 bytes long.
 Data: <&#176;&#190;V             > B0 BE 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000000000056BEB0, 320 bytes long.
 Data: <  W     &#160; W     > 00 1C 57 00 00 00 00 00 A0 07 57 00 00 00 00 00 
{267} normal block at 0x0000000000571F20, 16 bytes long.
 Data: <`(W             > 60 28 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000000005718E0, 16 bytes long.
 Data: <8(W             > 38 28 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000000005711C0, 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 0x0000000000571A70, 16 bytes long.
 Data: < (W             > 10 28 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000000000570E00, 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 0x0000000000572510, 16 bytes long.
 Data: <X'W             > 58 27 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000000000571890, 16 bytes long.
 Data: <0'W             > 30 27 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000000000571660, 16 bytes long.
 Data: < 'W             > 08 27 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000000005717A0, 16 bytes long.
 Data: <&#224;&W             > E0 26 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000000000571CF0, 16 bytes long.
 Data: <&#184;&W             > B8 26 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000000000571FC0, 16 bytes long.
 Data: < &W             > 90 26 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000000000572010, 16 bytes long.
 Data: <P&#223;U             > 50 DF 55 00 00 00 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000000000055DF50, 40 bytes long.
 Data: <  W     p&#149;c     > 10 20 57 00 00 00 00 00 70 95 63 02 00 00 00 00 
{253} normal block at 0x00000000005724C0, 16 bytes long.
 Data: <p&W             > 70 26 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000000000572470, 16 bytes long.
 Data: <H&W             > 48 26 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000000000570B00, 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 0x0000000000572150, 16 bytes long.
 Data: < &W             > 20 26 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x0000000000572620, 992 bytes long.
 Data: <P!W       W     > 50 21 57 00 00 00 00 00 00 0B 57 00 00 00 00 00 
{85} normal block at 0x00000000005706E0, 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 0x000000000056C150, 16 bytes long.
 Data: <&#160;&#194;U             > A0 C2 55 00 00 00 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000000000055C2A0, 40 bytes long.
 Data: <P&#193;V     &#224; W     > 50 C1 56 00 00 00 00 00 E0 06 57 00 00 00 00 00 
{62} normal block at 0x000000000056C7E0, 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 0x000000000056C290, 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 0x000000000056C920, 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 0x000000000056C240, 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 0x000000000056C420, 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 0x000000000056C380, 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 0x000000000056C600, 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 0x000000000056CCE0, 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 0x000000000056CB50, 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 0x000000000056C3D0, 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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