Task 38610171

Name hif2a_A02_A24_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-3-6-RND7334_0
Workunit 31563119
Created 15 Apr 2026, 7:10:55 UTC
Sent 15 Apr 2026, 7:11:05 UTC
Report deadline 20 Apr 2026, 7:11:05 UTC
Received 15 Apr 2026, 20:58:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 617454
Run time 2 hours 11 min 12 sec
CPU time 2 hours 9 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 37,179.72 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 453.73 MB
Peak swap size 8.09 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:43:12 (12968): wrapper (7.9.26016): starting
20:43:12 (12968): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A24_0.pdb
QB_A02_A24_0.xml
QB_A02_A24.inpcrd
QB_A02_A24_input.yaml
QB_A02_A24.pdb
QB_A02_A24.prmtop
QB_A02_A24_sys.xml
run.bat
run.sh
20:43:13 (12968): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:43:13 (12968): 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 'D:\Boinc\Data\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 'D:\Boinc\Data\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
22:57:40 (12968): C:/Windows/system32/cmd.exe exited; CPU time 7797.968750
22:57:40 (12968): called boinc_finish(0)
0 bytes in 0 Free Blocks.
458 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: 149665259 bytes.
Dumping objects ->
{3835280} normal block at 0x0000022A2A46C870, 48 bytes long.
 Data: <PATH=D:\Boinc\Da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835269} normal block at 0x0000022A2A4FFE00, 32 bytes long.
 Data: <HOME=D:\Boinc\Da> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835258} normal block at 0x0000022A2A4FFCE0, 32 bytes long.
 Data: <TMP=D:\Boinc\Dat> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 74 
{3835247} normal block at 0x0000022A2A4FFDA0, 32 bytes long.
 Data: <TEMP=D:\Boinc\Da> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835236} normal block at 0x0000022A2A4FF860, 32 bytes long.
 Data: <TMPDIR=D:\Boinc\> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5C 
{3835205} normal block at 0x0000022A2A46CD40, 48 bytes long.
 Data: <PATH=D:\Boinc\Da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835194} normal block at 0x0000022A2874C9D0, 141 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) : {3835191} normal block at 0x0000022A286ED6D0, 8 bytes long.
 Data: <  k(*   > 00 00 6B 28 2A 02 00 00 
{3834568} normal block at 0x0000022A2874D050, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000022A286EDEF0, 8 bytes long.
 Data: <&#176;&#216;m(*   > B0 D8 6D 28 2A 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000022A286E0FC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022A286E1C50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000022A286F64A0, 16 bytes long.
 Data: <xio(*           > 78 69 6F 28 2A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022A286F6360, 16 bytes long.
 Data: <Pio(*           > 50 69 6F 28 2A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022A286F1530, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000022A286F5CD0, 16 bytes long.
 Data: <(io(*           > 28 69 6F 28 2A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022A286F5C30, 16 bytes long.
 Data: < io(*           > 00 69 6F 28 2A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022A286F5F00, 16 bytes long.
 Data: <&#216;ho(*           > D8 68 6F 28 2A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022A286F5F50, 16 bytes long.
 Data: <&#176;ho(*           > B0 68 6F 28 2A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022A286F3A40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000022A286F6450, 16 bytes long.
 Data: < &#239;m(*           > 98 EF 6D 28 2A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022A286F09F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000022A286F6270, 16 bytes long.
 Data: <p&#239;m(*           > 70 EF 6D 28 2A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022A286F5910, 16 bytes long.
 Data: <H&#239;m(*           > 48 EF 6D 28 2A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022A286F5BE0, 16 bytes long.
 Data: < &#239;m(*           > 20 EF 6D 28 2A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022A286F58C0, 16 bytes long.
 Data: <&#248;&#238;m(*           > F8 EE 6D 28 2A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022A286F6310, 16 bytes long.
 Data: <&#208;&#238;m(*           > D0 EE 6D 28 2A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022A286F59B0, 16 bytes long.
 Data: <&#168;&#238;m(*           > A8 EE 6D 28 2A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022A286F1470, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000022A286F62C0, 16 bytes long.
 Data: < &#238;m(*           > 80 EE 6D 28 2A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022A286DEE80, 320 bytes long.
 Data: <&#192;bo(*   p o(*   > C0 62 6F 28 2A 02 00 00 70 14 6F 28 2A 02 00 00 
{274} normal block at 0x0000022A286F5E60, 16 bytes long.
 Data: < ho(*           > 90 68 6F 28 2A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022A286F5AF0, 16 bytes long.
 Data: <hho(*           > 68 68 6F 28 2A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022A286F0DB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000022A286F5AA0, 16 bytes long.
 Data: <@ho(*           > 40 68 6F 28 2A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022A286F1350, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000022A286F5A50, 16 bytes long.
 Data: < go(*           > 88 67 6F 28 2A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022A286F6400, 16 bytes long.
 Data: <`go(*           > 60 67 6F 28 2A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022A286F6220, 16 bytes long.
 Data: <8go(*           > 38 67 6F 28 2A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022A286F5690, 16 bytes long.
 Data: < go(*           > 10 67 6F 28 2A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022A286F61D0, 16 bytes long.
 Data: <&#232;fo(*           > E8 66 6F 28 2A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022A286F5960, 16 bytes long.
 Data: <&#192;fo(*           > C0 66 6F 28 2A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022A286F5820, 16 bytes long.
 Data: <`9o(*           > 60 39 6F 28 2A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022A286F3960, 40 bytes long.
 Data: < Xo(*   @&#205;F**   > 20 58 6F 28 2A 02 00 00 40 CD 46 2A 2A 02 00 00 
{260} normal block at 0x0000022A286F56E0, 16 bytes long.
 Data: <&#160;fo(*           > A0 66 6F 28 2A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022A286F5A00, 16 bytes long.
 Data: <xfo(*           > 78 66 6F 28 2A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022A286F1050, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000022A286F6180, 16 bytes long.
 Data: <Pfo(*           > 50 66 6F 28 2A 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022A286F6650, 992 bytes long.
 Data: < ao(*   P o(*   > 80 61 6F 28 2A 02 00 00 50 10 6F 28 2A 02 00 00 
{92} normal block at 0x0000022A286F10B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000022A286ED810, 16 bytes long.
 Data: < <o(*           > 00 3C 6F 28 2A 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000022A286F3C00, 40 bytes long.
 Data: < &#216;n(*   &#176; o(*   > 10 D8 6E 28 2A 02 00 00 B0 10 6F 28 2A 02 00 00 
{69} normal block at 0x0000022A286ED680, 16 bytes long.
 Data: < &#234;&#221;&#187;&#247;           > 80 EA DD BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022A286ED5E0, 16 bytes long.
 Data: <@&#233;&#221;&#187;&#247;           > 40 E9 DD BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022A286ED860, 16 bytes long.
 Data: <&#248;W&#218;&#187;&#247;           > F8 57 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022A286ED400, 16 bytes long.
 Data: <&#216;W&#218;&#187;&#247;           > D8 57 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022A286EDE50, 16 bytes long.
 Data: <P &#218;&#187;&#247;           > 50 04 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022A286EDB80, 16 bytes long.
 Data: <0 &#218;&#187;&#247;           > 30 04 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022A286ED0E0, 16 bytes long.
 Data: <&#224; &#218;&#187;&#247;           > E0 02 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022A286EDBD0, 16 bytes long.
 Data: <  &#218;&#187;&#247;           > 10 04 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022A286ED3B0, 16 bytes long.
 Data: <p &#218;&#187;&#247;           > 70 04 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022A286EDA40, 16 bytes long.
 Data: < &#192;&#216;&#187;&#247;           > 18 C0 D8 BB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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