Task 38617569

Name hif2a_2_A39_A31_r0_5-QUICO_ATM_OpenFF_NAGL_hif2a_2-2-6-RND9200_0
Workunit 31569211
Created 18 Apr 2026, 5:29:34 UTC
Sent 18 Apr 2026, 5:29:36 UTC
Report deadline 23 Apr 2026, 5:29:36 UTC
Received 18 Apr 2026, 21:55:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651871
Run time 3 hours 43 min 40 sec
CPU time 3 hours 43 min 40 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,690.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 457.32 MB
Peak swap size 9.45 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
20:26:47 (10612): wrapper (7.9.26016): starting
20:26:47 (10612): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A31_0.pdb
QB_A39_A31_0.xml
QB_A39_A31.inpcrd
QB_A39_A31_input.yaml
QB_A39_A31.pdb
QB_A39_A31.prmtop
QB_A39_A31_sys.xml
run.bat
run.sh
20:26:49 (10612): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:26:49 (10612): 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\2\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\2\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
23:55:15 (10612): C:/Windows/system32/cmd.exe exited; CPU time 13420.062500
23:55:15 (10612): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 122905079 bytes.
Dumping objects ->
{3835306} normal block at 0x0000021A15A20AE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835295} normal block at 0x0000021A15A213A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835284} normal block at 0x0000021A15A21250, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835273} normal block at 0x0000021A15A21170, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x0000021A15A212C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835231} normal block at 0x0000021A15ACBC30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x0000021A13E1AA20, 180 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) : {3835217} normal block at 0x0000021A13DC7B90, 8 bytes long.
 Data: <  &#129;     > 00 00 81 15 1A 02 00 00 
{3834572} normal block at 0x0000021A13E1AB10, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x0000021A13DC7550, 8 bytes long.
 Data: <&#208;&#188;&#225;     > D0 BC E1 13 1A 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000021A13DD23F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021A13DCD140, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000021A13DD3CF0, 16 bytes long.
 Data: < F&#221;             > 98 46 DD 13 1A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021A13DD3C50, 16 bytes long.
 Data: <pF&#221;             > 70 46 DD 13 1A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021A13DCD530, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000021A13DD3AC0, 16 bytes long.
 Data: <HF&#221;             > 48 46 DD 13 1A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021A13DD3A20, 16 bytes long.
 Data: < F&#221;             > 20 46 DD 13 1A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021A13DD32A0, 16 bytes long.
 Data: <&#248;E&#221;             > F8 45 DD 13 1A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021A13DD4010, 16 bytes long.
 Data: <&#208;E&#221;             > D0 45 DD 13 1A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021A13DCC3D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000021A13DD33E0, 16 bytes long.
 Data: <&#216;&#208;&#220;             > D8 D0 DC 13 1A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021A13DCD5F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000021A13DD39D0, 16 bytes long.
 Data: <&#176;&#208;&#220;             > B0 D0 DC 13 1A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021A13DD3D90, 16 bytes long.
 Data: < &#208;&#220;             > 88 D0 DC 13 1A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021A13DD3CA0, 16 bytes long.
 Data: <`&#208;&#220;             > 60 D0 DC 13 1A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021A13DD3340, 16 bytes long.
 Data: <8&#208;&#220;             > 38 D0 DC 13 1A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021A13DD3C00, 16 bytes long.
 Data: < &#208;&#220;             > 10 D0 DC 13 1A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021A13DD4060, 16 bytes long.
 Data: <&#232;&#207;&#220;             > E8 CF DC 13 1A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021A13DCD4D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000021A13DD3390, 16 bytes long.
 Data: <&#192;&#207;&#220;             > C0 CF DC 13 1A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021A13DCCFC0, 320 bytes long.
 Data: <&#144;3&#221;     &#208;&#212;&#220;     > 90 33 DD 13 1A 02 00 00 D0 D4 DC 13 1A 02 00 00 
{268} normal block at 0x0000021A13DD3840, 16 bytes long.
 Data: <&#176;E&#221;             > B0 45 DD 13 1A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021A13DD3200, 16 bytes long.
 Data: < E&#221;             > 88 45 DD 13 1A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021A13DCDE30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000021A13DD37F0, 16 bytes long.
 Data: <`E&#221;             > 60 45 DD 13 1A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021A13DCDD10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000021A13DD3BB0, 16 bytes long.
 Data: <&#168;D&#221;             > A8 44 DD 13 1A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021A13DD37A0, 16 bytes long.
 Data: <&#128;D&#221;             > 80 44 DD 13 1A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021A13DD40B0, 16 bytes long.
 Data: <XD&#221;             > 58 44 DD 13 1A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021A13DD3D40, 16 bytes long.
 Data: <0D&#221;             > 30 44 DD 13 1A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021A13DD3250, 16 bytes long.
 Data: < D&#221;             > 08 44 DD 13 1A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021A13DD3B60, 16 bytes long.
 Data: <&#224;C&#221;             > E0 43 DD 13 1A 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021A13DD36B0, 16 bytes long.
 Data: < &#194;&#220;             > 10 C2 DC 13 1A 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000021A13DCC210, 40 bytes long.
 Data: <&#176;6&#221;     0&#188;&#172;     > B0 36 DD 13 1A 02 00 00 30 BC AC 15 1A 02 00 00 
{254} normal block at 0x0000021A13DD3F20, 16 bytes long.
 Data: <&#192;C&#221;             > C0 43 DD 13 1A 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000021A13DD34D0, 16 bytes long.
 Data: < C&#221;             > 98 43 DD 13 1A 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000021A13DCDC50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000021A13DD3980, 16 bytes long.
 Data: <pC&#221;             > 70 43 DD 13 1A 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000021A13DD4370, 992 bytes long.
 Data: <&#128;9&#221;     P&#220;&#220;     > 80 39 DD 13 1A 02 00 00 50 DC DC 13 1A 02 00 00 
{86} normal block at 0x0000021A13DCE010, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000021A13DC7410, 16 bytes long.
 Data: <&#224;&#191;&#220;             > E0 BF DC 13 1A 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000021A13DCBFE0, 40 bytes long.
 Data: < t&#220;      &#224;&#220;     > 10 74 DC 13 1A 02 00 00 10 E0 DC 13 1A 02 00 00 
{63} normal block at 0x0000021A13DC7AA0, 16 bytes long.
 Data: <&#128;&#234;&#203;&#166;&#246;           > 80 EA CB A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021A13DC7C30, 16 bytes long.
 Data: <@&#233;&#203;&#166;&#246;           > 40 E9 CB A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021A13DC7BE0, 16 bytes long.
 Data: <&#248;W&#200;&#166;&#246;           > F8 57 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021A13DC7960, 16 bytes long.
 Data: <&#216;W&#200;&#166;&#246;           > D8 57 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000021A13DC8040, 16 bytes long.
 Data: <P &#200;&#166;&#246;           > 50 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000021A13DC7280, 16 bytes long.
 Data: <0 &#200;&#166;&#246;           > 30 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000021A13DC7FF0, 16 bytes long.
 Data: <&#224; &#200;&#166;&#246;           > E0 02 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000021A13DC7690, 16 bytes long.
 Data: <  &#200;&#166;&#246;           > 10 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000021A13DC7C80, 16 bytes long.
 Data: <p &#200;&#166;&#246;           > 70 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000021A13DC72D0, 16 bytes long.
 Data: < &#192;&#198;&#166;&#246;           > 18 C0 C6 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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