Task 38612447

Name hif2a_A32_A17_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a-5-6-RND7543_0
Workunit 31565058
Created 16 Apr 2026, 7:23:09 UTC
Sent 16 Apr 2026, 7:23:15 UTC
Report deadline 21 Apr 2026, 7:23:15 UTC
Received 16 Apr 2026, 9:13:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650482
Run time 1 hours 48 min 40 sec
CPU time 1 hours 36 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 62,982.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 518.51 MB
Peak swap size 12.99 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
09:25:31 (22236): wrapper (7.9.26016): starting
09:25:31 (22236): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A17_0.pdb
QB_A32_A17_0.xml
QB_A32_A17.inpcrd
QB_A32_A17_input.yaml
QB_A32_A17.pdb
QB_A32_A17.prmtop
QB_A32_A17_sys.xml
run.bat
run.sh
09:25:32 (22236): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:25:32 (22236): 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
11:13:37 (22236): C:/Windows/system32/cmd.exe exited; CPU time 5806.203125
11:13:37 (22236): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 95854031 bytes.
Dumping objects ->
{3835629} normal block at 0x000001DE93697640, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835618} normal block at 0x000001DE93697560, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835607} normal block at 0x000001DE936974F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835596} normal block at 0x000001DE936976B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835585} normal block at 0x000001DE936975D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835554} normal block at 0x000001DE95497BB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835543} normal block at 0x000001DE954AEBF0, 102 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) : {3835540} normal block at 0x000001DE9368E3F0, 8 bytes long.
 Data: <  a&#147;&#222;   > 00 00 61 93 DE 01 00 00 
{3834716} normal block at 0x000001DE954AEF60, 102 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 0x000001DE9368EC10, 8 bytes long.
 Data: < &#231;:&#149;&#222;   > 80 E7 3A 95 DE 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001DE93680FC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001DE93682280, 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 0x000001DE936965C0, 16 bytes long.
 Data: <xqi&#147;&#222;           > 78 71 69 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DE936969D0, 16 bytes long.
 Data: <Pqi&#147;&#222;           > 50 71 69 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DE93691B20, 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 0x000001DE93696430, 16 bytes long.
 Data: <(qi&#147;&#222;           > 28 71 69 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DE936961B0, 16 bytes long.
 Data: < qi&#147;&#222;           > 00 71 69 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DE936960C0, 16 bytes long.
 Data: <&#216;pi&#147;&#222;           > D8 70 69 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DE93695F80, 16 bytes long.
 Data: <&#176;pi&#147;&#222;           > B0 70 69 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DE936973A0, 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 0x000001DE936962A0, 16 bytes long.
 Data: <x&#251;g&#147;&#222;           > 78 FB 67 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DE93691C40, 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 0x000001DE93696110, 16 bytes long.
 Data: <P&#251;g&#147;&#222;           > 50 FB 67 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DE93696570, 16 bytes long.
 Data: <(&#251;g&#147;&#222;           > 28 FB 67 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DE936967F0, 16 bytes long.
 Data: < &#251;g&#147;&#222;           > 00 FB 67 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DE936967A0, 16 bytes long.
 Data: <&#216;&#250;g&#147;&#222;           > D8 FA 67 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DE93696340, 16 bytes long.
 Data: <&#176;&#250;g&#147;&#222;           > B0 FA 67 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DE936968E0, 16 bytes long.
 Data: < &#250;g&#147;&#222;           > 88 FA 67 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DE93692060, 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 0x000001DE93696AC0, 16 bytes long.
 Data: <`&#250;g&#147;&#222;           > 60 FA 67 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DE9367FA60, 320 bytes long.
 Data: <&#192;ji&#147;&#222;   ` i&#147;&#222;   > C0 6A 69 93 DE 01 00 00 60 20 69 93 DE 01 00 00 
{273} normal block at 0x000001DE93696980, 16 bytes long.
 Data: < pi&#147;&#222;           > 90 70 69 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DE936963E0, 16 bytes long.
 Data: <hpi&#147;&#222;           > 68 70 69 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DE936918E0, 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 0x000001DE93696250, 16 bytes long.
 Data: <@pi&#147;&#222;           > 40 70 69 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DE93691FA0, 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 0x000001DE93696B60, 16 bytes long.
 Data: < oi&#147;&#222;           > 88 6F 69 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DE93696520, 16 bytes long.
 Data: <`oi&#147;&#222;           > 60 6F 69 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DE93696840, 16 bytes long.
 Data: <8oi&#147;&#222;           > 38 6F 69 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DE93695E90, 16 bytes long.
 Data: < oi&#147;&#222;           > 10 6F 69 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DE93696070, 16 bytes long.
 Data: <&#232;ni&#147;&#222;           > E8 6E 69 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DE93696CF0, 16 bytes long.
 Data: <&#192;ni&#147;&#222;           > C0 6E 69 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DE93696660, 16 bytes long.
 Data: <&#160;&#212;g&#147;&#222;           > A0 D4 67 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DE9367D4A0, 40 bytes long.
 Data: <`fi&#147;&#222;   &#176;{I&#149;&#222;   > 60 66 69 93 DE 01 00 00 B0 7B 49 95 DE 01 00 00 
{259} normal block at 0x000001DE93696A70, 16 bytes long.
 Data: <&#160;ni&#147;&#222;           > A0 6E 69 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DE93696C50, 16 bytes long.
 Data: <xni&#147;&#222;           > 78 6E 69 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001DE93691AC0, 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 0x000001DE93696DE0, 16 bytes long.
 Data: <Pni&#147;&#222;           > 50 6E 69 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001DE93696E50, 992 bytes long.
 Data: <&#224;mi&#147;&#222;   &#192; i&#147;&#222;   > E0 6D 69 93 DE 01 00 00 C0 1A 69 93 DE 01 00 00 
{91} normal block at 0x000001DE936914C0, 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 0x000001DE9368EB70, 16 bytes long.
 Data: <&#208;&#199;g&#147;&#222;           > D0 C7 67 93 DE 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001DE9367C7D0, 40 bytes long.
 Data: <p&#235;h&#147;&#222;   &#192; i&#147;&#222;   > 70 EB 68 93 DE 01 00 00 C0 14 69 93 DE 01 00 00 
{68} normal block at 0x000001DE9368E530, 16 bytes long.
 Data: < &#234;lg&#246;           > 80 EA 6C 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DE9368E440, 16 bytes long.
 Data: <@&#233;lg&#246;           > 40 E9 6C 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DE9368DDB0, 16 bytes long.
 Data: <&#248;Wig&#246;           > F8 57 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DE9368E4E0, 16 bytes long.
 Data: <&#216;Wig&#246;           > D8 57 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DE9368E080, 16 bytes long.
 Data: <P ig&#246;           > 50 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DE9368E760, 16 bytes long.
 Data: <0 ig&#246;           > 30 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DE9368E3A0, 16 bytes long.
 Data: <&#224; ig&#246;           > E0 02 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DE9368ECB0, 16 bytes long.
 Data: <  ig&#246;           > 10 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DE9368E030, 16 bytes long.
 Data: <p ig&#246;           > 70 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001DE9368DFE0, 16 bytes long.
 Data: < &#192;gg&#246;           > 18 C0 67 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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