Task 38621928

Name hif2a_A27_A19_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-5-6-RND9646_0
Workunit 31572764
Created 20 Apr 2026, 12:18:03 UTC
Sent 20 Apr 2026, 12:18:13 UTC
Report deadline 25 Apr 2026, 12:18:13 UTC
Received 20 Apr 2026, 16:19:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648094
Run time 3 hours 51 min 30 sec
CPU time 3 hours 14 min 5 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,155.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 444.59 MB
Peak swap size 12.56 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:23:51 (13040): wrapper (7.9.26016): starting
07:23:51 (13040): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A19_0.pdb
QB_A27_A19_0.xml
QB_A27_A19.inpcrd
QB_A27_A19_input.yaml
QB_A27_A19.pdb
QB_A27_A19.prmtop
QB_A27_A19_sys.xml
run.bat
run.sh
07:23:52 (13040): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:23:52 (13040): 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
11:14:38 (13040): C:/Windows/system32/cmd.exe exited; CPU time 11645.187500
11:14:38 (13040): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 162222369 bytes.
Dumping objects ->
{3835567} normal block at 0x0000026B3D412AD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835556} normal block at 0x0000026B3D412D70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835545} normal block at 0x0000026B3D412D00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835534} normal block at 0x0000026B3D413010, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835523} normal block at 0x0000026B3D412B40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835492} normal block at 0x0000026B3F0D2B00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835481} normal block at 0x0000026B3F082160, 235 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) : {3835478} normal block at 0x0000026B3D40D120, 8 bytes long.
 Data: <  &#155;=k   > 00 00 9B 3D 6B 02 00 00 
{3834701} normal block at 0x0000026B3F082030, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000026B3D40D3A0, 8 bytes long.
 Data: < &#213;?=k   > 20 D5 3F 3D 6B 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000026B3D401790, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000026B3D3FEF40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000026B3D413D40, 16 bytes long.
 Data: <&#248;LA=k           > F8 4C 41 3D 6B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026B3D4143D0, 16 bytes long.
 Data: <&#208;LA=k           > D0 4C 41 3D 6B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026B3D410940, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000026B3D413700, 16 bytes long.
 Data: <&#168;LA=k           > A8 4C 41 3D 6B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026B3D413CF0, 16 bytes long.
 Data: < LA=k           > 80 4C 41 3D 6B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026B3D413A20, 16 bytes long.
 Data: <XLA=k           > 58 4C 41 3D 6B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026B3D4139D0, 16 bytes long.
 Data: <0LA=k           > 30 4C 41 3D 6B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026B3D3FDA50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000026B3D4141A0, 16 bytes long.
 Data: <  @=k           > 98 0A 40 3D 6B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026B3D410220, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000026B3D413980, 16 bytes long.
 Data: <p @=k           > 70 0A 40 3D 6B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026B3D413ED0, 16 bytes long.
 Data: <H @=k           > 48 0A 40 3D 6B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026B3D413A70, 16 bytes long.
 Data: <  @=k           > 20 0A 40 3D 6B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026B3D413E30, 16 bytes long.
 Data: <&#248;	@=k           > F8 09 40 3D 6B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026B3D414240, 16 bytes long.
 Data: <&#208;	@=k           > D0 09 40 3D 6B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026B3D413610, 16 bytes long.
 Data: <&#168;	@=k           > A8 09 40 3D 6B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026B3D410C40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000026B3D4138E0, 16 bytes long.
 Data: < 	@=k           > 80 09 40 3D 6B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026B3D400980, 320 bytes long.
 Data: <&#224;8A=k   @ A=k   > E0 38 41 3D 6B 02 00 00 40 0C 41 3D 6B 02 00 00 
{272} normal block at 0x0000026B3D413930, 16 bytes long.
 Data: < LA=k           > 10 4C 41 3D 6B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026B3D413B60, 16 bytes long.
 Data: <&#232;KA=k           > E8 4B 41 3D 6B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026B3D410760, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000026B3D413FC0, 16 bytes long.
 Data: <&#192;KA=k           > C0 4B 41 3D 6B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026B3D410A60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000026B3D413C50, 16 bytes long.
 Data: < KA=k           > 08 4B 41 3D 6B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026B3D4140B0, 16 bytes long.
 Data: <&#224;JA=k           > E0 4A 41 3D 6B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026B3D4136B0, 16 bytes long.
 Data: <&#184;JA=k           > B8 4A 41 3D 6B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026B3D413890, 16 bytes long.
 Data: < JA=k           > 90 4A 41 3D 6B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026B3D413E80, 16 bytes long.
 Data: <hJA=k           > 68 4A 41 3D 6B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026B3D4142E0, 16 bytes long.
 Data: <@JA=k           > 40 4A 41 3D 6B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000026B3D414560, 16 bytes long.
 Data: < &#196;?=k           > 20 C4 3F 3D 6B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026B3D3FC420, 40 bytes long.
 Data: <`EA=k    + ?k   > 60 45 41 3D 6B 02 00 00 00 2B 0D 3F 6B 02 00 00 
{258} normal block at 0x0000026B3D4137F0, 16 bytes long.
 Data: < JA=k           > 20 4A 41 3D 6B 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000026B3D413F70, 16 bytes long.
 Data: <&#248;IA=k           > F8 49 41 3D 6B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000026B3D4109A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000026B3D414290, 16 bytes long.
 Data: <&#208;IA=k           > D0 49 41 3D 6B 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000026B3D4149D0, 992 bytes long.
 Data: < BA=k   &#160;	A=k   > 90 42 41 3D 6B 02 00 00 A0 09 41 3D 6B 02 00 00 
{90} normal block at 0x0000026B3D410520, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000026B3D40D170, 16 bytes long.
 Data: <&#160;&#174;?=k           > A0 AE 3F 3D 6B 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000026B3D3FAEA0, 40 bytes long.
 Data: <p&#209;@=k     A=k   > 70 D1 40 3D 6B 02 00 00 20 05 41 3D 6B 02 00 00 
{67} normal block at 0x0000026B3D40DA80, 16 bytes long.
 Data: < &#234;\ &#246;           > 80 EA 5C 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026B3D40D990, 16 bytes long.
 Data: <@&#233;\ &#246;           > 40 E9 5C 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026B3D40D530, 16 bytes long.
 Data: <&#248;WY &#246;           > F8 57 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026B3D40D030, 16 bytes long.
 Data: <&#216;WY &#246;           > D8 57 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026B3D40D4E0, 16 bytes long.
 Data: <P Y &#246;           > 50 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026B3D40CFE0, 16 bytes long.
 Data: <0 Y &#246;           > 30 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000026B3D40D760, 16 bytes long.
 Data: <&#224; Y &#246;           > E0 02 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000026B3D40D2B0, 16 bytes long.
 Data: <  Y &#246;           > 10 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000026B3D40CE50, 16 bytes long.
 Data: <p Y &#246;           > 70 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000026B3D40D670, 16 bytes long.
 Data: < &#192;W &#246;           > 18 C0 57 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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