Task 38622127

Name hif2a_A27_A12_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-3-6-RND3999_0
Workunit 31572932
Created 20 Apr 2026, 14:10:35 UTC
Sent 20 Apr 2026, 14:10:37 UTC
Report deadline 25 Apr 2026, 14:10:37 UTC
Received 20 Apr 2026, 17:47:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627984
Run time 3 hours 37 min 1 sec
CPU time 3 hours 45 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 14,104.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 470.64 MB
Peak swap size 14.02 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
17:12:35 (11560): wrapper (7.9.26016): starting
17:12:35 (11560): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A12_0.pdb
QB_A27_A12_0.xml
QB_A27_A12.inpcrd
QB_A27_A12_input.yaml
QB_A27_A12.pdb
QB_A27_A12.prmtop
QB_A27_A12_sys.xml
run.bat
run.sh
17:12:37 (11560): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:12:37 (11560): 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\76\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\76\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
20:46:54 (11560): C:/Windows/system32/cmd.exe exited; CPU time 13546.687500
20:46:54 (11560): 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: 185300221 bytes.
Dumping objects ->
{3835297} normal block at 0x00000214A43D19F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835286} normal block at 0x00000214A43D18A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x00000214A43D0FE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835264} normal block at 0x00000214A43D1830, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x00000214A43D11A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835222} normal block at 0x00000214A464D420, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x00000214A28F8950, 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) : {3835208} normal block at 0x00000214A28D1B00, 8 bytes long.
 Data: <  &#129;&#162;    > 00 00 81 A2 14 02 00 00 
{3834567} normal block at 0x00000214A28F84A0, 180 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 0x00000214A28D2190, 8 bytes long.
 Data: <&#208;vn&#164;    > D0 76 6E A4 14 02 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x00000214A28D2760, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000214A28BCF70, 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 0x00000214A28C7C50, 16 bytes long.
 Data: < 9&#141;&#162;            > 88 39 8D A2 14 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000214A28C7B60, 16 bytes long.
 Data: <`9&#141;&#162;            > 60 39 8D A2 14 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000214A28CEF60, 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 0x00000214A28C78E0, 16 bytes long.
 Data: <89&#141;&#162;            > 38 39 8D A2 14 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000214A28C77F0, 16 bytes long.
 Data: < 9&#141;&#162;            > 10 39 8D A2 14 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000214A28C77A0, 16 bytes long.
 Data: <&#232;8&#141;&#162;            > E8 38 8D A2 14 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000214A28C7750, 16 bytes long.
 Data: <&#192;8&#141;&#162;            > C0 38 8D A2 14 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000214A28CC340, 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 0x00000214A28C7CF0, 16 bytes long.
 Data: <X&#196;&#139;&#162;            > 58 C4 8B A2 14 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000214A28CEF00, 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 0x00000214A28C8010, 16 bytes long.
 Data: <0&#196;&#139;&#162;            > 30 C4 8B A2 14 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000214A28C7700, 16 bytes long.
 Data: < &#196;&#139;&#162;            > 08 C4 8B A2 14 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000214A28C7890, 16 bytes long.
 Data: <&#224;&#195;&#139;&#162;            > E0 C3 8B A2 14 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000214A28C7F20, 16 bytes long.
 Data: <&#184;&#195;&#139;&#162;            > B8 C3 8B A2 14 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000214A28D2140, 16 bytes long.
 Data: <&#144;&#195;&#139;&#162;            > 90 C3 8B A2 14 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000214A28D20F0, 16 bytes long.
 Data: <h&#195;&#139;&#162;            > 68 C3 8B A2 14 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000214A28CEFC0, 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 0x00000214A28D2000, 16 bytes long.
 Data: <@&#195;&#139;&#162;            > 40 C3 8B A2 14 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000214A28BC340, 320 bytes long.
 Data: <  &#141;&#162;    &#192;&#239;&#140;&#162;    > 00 20 8D A2 14 02 00 00 C0 EF 8C A2 14 02 00 00 
{267} normal block at 0x00000214A28D1D80, 16 bytes long.
 Data: <&#160;8&#141;&#162;            > A0 38 8D A2 14 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000214A28D1FB0, 16 bytes long.
 Data: <x8&#141;&#162;            > 78 38 8D A2 14 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000214A28CE720, 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 0x00000214A28D1D30, 16 bytes long.
 Data: <P8&#141;&#162;            > 50 38 8D A2 14 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000214A28CE9C0, 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 0x00000214A28D20A0, 16 bytes long.
 Data: < 7&#141;&#162;            > 98 37 8D A2 14 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000214A28D1CE0, 16 bytes long.
 Data: <p7&#141;&#162;            > 70 37 8D A2 14 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000214A28D1C90, 16 bytes long.
 Data: <H7&#141;&#162;            > 48 37 8D A2 14 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000214A28D1C40, 16 bytes long.
 Data: < 7&#141;&#162;            > 20 37 8D A2 14 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000214A28D1BA0, 16 bytes long.
 Data: <&#248;6&#141;&#162;            > F8 36 8D A2 14 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000214A28D2050, 16 bytes long.
 Data: <&#208;6&#141;&#162;            > D0 36 8D A2 14 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000214A28D1EC0, 16 bytes long.
 Data: <P&#198;&#140;&#162;            > 50 C6 8C A2 14 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000214A28CC650, 40 bytes long.
 Data: <&#192; &#141;&#162;     &#212;d&#164;    > C0 1E 8D A2 14 02 00 00 20 D4 64 A4 14 02 00 00 
{253} normal block at 0x00000214A28D1B50, 16 bytes long.
 Data: <&#176;6&#141;&#162;            > B0 36 8D A2 14 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000214A28D1E20, 16 bytes long.
 Data: < 6&#141;&#162;            > 88 36 8D A2 14 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000214A28CE5A0, 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 0x00000214A28D1F10, 16 bytes long.
 Data: <`6&#141;&#162;            > 60 36 8D A2 14 02 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x00000214A28D3660, 992 bytes long.
 Data: <  &#141;&#162;    &#160;&#229;&#140;&#162;    > 10 1F 8D A2 14 02 00 00 A0 E5 8C A2 14 02 00 00 
{85} normal block at 0x00000214A28CED80, 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 0x00000214A28C7E30, 16 bytes long.
 Data: <&#224;&#197;&#140;&#162;            > E0 C5 8C A2 14 02 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x00000214A28CC5E0, 40 bytes long.
 Data: <0~&#140;&#162;    &#128;&#237;&#140;&#162;    > 30 7E 8C A2 14 02 00 00 80 ED 8C A2 14 02 00 00 
{62} normal block at 0x00000214A28C8330, 16 bytes long.
 Data: <&#128;&#234;w&#128;&#246;           > 80 EA 77 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000214A28C7C00, 16 bytes long.
 Data: <@&#233;w&#128;&#246;           > 40 E9 77 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000214A28C8150, 16 bytes long.
 Data: <&#248;Wt&#128;&#246;           > F8 57 74 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000214A28C7930, 16 bytes long.
 Data: <&#216;Wt&#128;&#246;           > D8 57 74 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000214A28C7ED0, 16 bytes long.
 Data: <P t&#128;&#246;           > 50 04 74 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000214A28C83D0, 16 bytes long.
 Data: <0 t&#128;&#246;           > 30 04 74 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000214A28C7DE0, 16 bytes long.
 Data: <&#224; t&#128;&#246;           > E0 02 74 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000214A28C8100, 16 bytes long.
 Data: <  t&#128;&#246;           > 10 04 74 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000214A28C8240, 16 bytes long.
 Data: <p t&#128;&#246;           > 70 04 74 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x00000214A28C80B0, 16 bytes long.
 Data: < &#192;r&#128;&#246;           > 18 C0 72 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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