Task 38644710

Name shp2_A20_A10_r0_1-QUICO_ATM_GAFF2_NAGL_shp2-5-6-RND0938_0
Workunit 31590088
Created 9 May 2026, 8:20:05 UTC
Sent 9 May 2026, 8:20:07 UTC
Report deadline 14 May 2026, 8:20:07 UTC
Received 9 May 2026, 16:31:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 615292
Run time 8 hours 2 min 28 sec
CPU time 7 hours 13 min 2 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,319.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 855.18 MB
Peak swap size 7.02 GB
Peak disk usage 3.23 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
02:29:05 (22408): wrapper (7.9.26016): starting
02:29:05 (22408): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A10_0.pdb
QB_A20_A10_0.xml
QB_A20_A10.inpcrd
QB_A20_A10_input.yaml
QB_A20_A10.pdb
QB_A20_A10.prmtop
QB_A20_A10_sys.xml
run.bat
run.sh
02:29:06 (22408): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:29:06 (22408): 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
10:30:49 (22408): C:/Windows/system32/cmd.exe exited; CPU time 25982.015625
10:30:49 (22408): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 414832049 bytes.
Dumping objects ->
{3835210} normal block at 0x00000231F1475DE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835199} normal block at 0x00000231F14761D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835188} normal block at 0x00000231F1475EC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835177} normal block at 0x00000231F1476320, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835166} normal block at 0x00000231F1475FA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835135} normal block at 0x00000231F3154160, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835124} normal block at 0x00000231F316E1A0, 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) : {3835121} normal block at 0x00000231F146D7D0, 8 bytes long.
 Data: <  C&#241;1   > 00 00 43 F1 31 02 00 00 
{3834523} normal block at 0x00000231F316DF90, 102 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 0x00000231F146D140, 8 bytes long.
 Data: < &#213;I&#241;1   > 90 D5 49 F1 31 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x00000231F14609A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000231F14621C0, 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 0x00000231F1474550, 16 bytes long.
 Data: <H[G&#241;1           > 48 5B 47 F1 31 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000231F1474780, 16 bytes long.
 Data: < [G&#241;1           > 20 5B 47 F1 31 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000231F1470B40, 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 0x00000231F14750E0, 16 bytes long.
 Data: <&#248;ZG&#241;1           > F8 5A 47 F1 31 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000231F14744B0, 16 bytes long.
 Data: <&#208;ZG&#241;1           > D0 5A 47 F1 31 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000231F1474D20, 16 bytes long.
 Data: <&#168;ZG&#241;1           > A8 5A 47 F1 31 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000231F1474BE0, 16 bytes long.
 Data: < ZG&#241;1           > 80 5A 47 F1 31 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000231F1475F30, 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 0x00000231F1474500, 16 bytes long.
 Data: <&#248;&#235;E&#241;1           > F8 EB 45 F1 31 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000231F1470720, 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 0x00000231F1474FA0, 16 bytes long.
 Data: <&#208;&#235;E&#241;1           > D0 EB 45 F1 31 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000231F1474A00, 16 bytes long.
 Data: <&#168;&#235;E&#241;1           > A8 EB 45 F1 31 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000231F1475310, 16 bytes long.
 Data: < &#235;E&#241;1           > 80 EB 45 F1 31 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000231F1474960, 16 bytes long.
 Data: <X&#235;E&#241;1           > 58 EB 45 F1 31 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000231F1474730, 16 bytes long.
 Data: <0&#235;E&#241;1           > 30 EB 45 F1 31 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000231F1474910, 16 bytes long.
 Data: < &#235;E&#241;1           > 08 EB 45 F1 31 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000231F1470600, 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 0x00000231F14748C0, 16 bytes long.
 Data: <&#224;&#234;E&#241;1           > E0 EA 45 F1 31 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000231F145EAE0, 320 bytes long.
 Data: <&#192;HG&#241;1     G&#241;1   > C0 48 47 F1 31 02 00 00 00 06 47 F1 31 02 00 00 
{268} normal block at 0x00000231F14749B0, 16 bytes long.
 Data: <`ZG&#241;1           > 60 5A 47 F1 31 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000231F14746E0, 16 bytes long.
 Data: <8ZG&#241;1           > 38 5A 47 F1 31 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000231F14700C0, 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 0x00000231F14752C0, 16 bytes long.
 Data: < ZG&#241;1           > 10 5A 47 F1 31 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000231F1470C00, 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 0x00000231F1475360, 16 bytes long.
 Data: <XYG&#241;1           > 58 59 47 F1 31 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000231F1475130, 16 bytes long.
 Data: <0YG&#241;1           > 30 59 47 F1 31 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000231F1474870, 16 bytes long.
 Data: < YG&#241;1           > 08 59 47 F1 31 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000231F1474DC0, 16 bytes long.
 Data: <&#224;XG&#241;1           > E0 58 47 F1 31 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000231F1475270, 16 bytes long.
 Data: <&#184;XG&#241;1           > B8 58 47 F1 31 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000231F1474460, 16 bytes long.
 Data: < XG&#241;1           > 90 58 47 F1 31 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000231F1474B40, 16 bytes long.
 Data: <p&#234;E&#241;1           > 70 EA 45 F1 31 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000231F145EA70, 40 bytes long.
 Data: <@KG&#241;1   `A &#243;1   > 40 4B 47 F1 31 02 00 00 60 41 15 F3 31 02 00 00 
{254} normal block at 0x00000231F1474AF0, 16 bytes long.
 Data: <pXG&#241;1           > 70 58 47 F1 31 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000231F1474640, 16 bytes long.
 Data: <HXG&#241;1           > 48 58 47 F1 31 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000231F14708A0, 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 0x00000231F1474CD0, 16 bytes long.
 Data: < XG&#241;1           > 20 58 47 F1 31 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000231F1475820, 992 bytes long.
 Data: <&#208;LG&#241;1   &#160; G&#241;1   > D0 4C 47 F1 31 02 00 00 A0 08 47 F1 31 02 00 00 
{86} normal block at 0x00000231F1470780, 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 0x00000231F146D3C0, 16 bytes long.
 Data: <  F&#241;1           > 00 01 46 F1 31 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x00000231F1460100, 40 bytes long.
 Data: <&#192;&#211;F&#241;1     G&#241;1   > C0 D3 46 F1 31 02 00 00 80 07 47 F1 31 02 00 00 
{63} normal block at 0x00000231F146D410, 16 bytes long.
 Data: < &#234;&#244;$&#246;           > 80 EA F4 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000231F146D0F0, 16 bytes long.
 Data: <@&#233;&#244;$&#246;           > 40 E9 F4 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000231F146D370, 16 bytes long.
 Data: <&#248;W&#241;$&#246;           > F8 57 F1 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000231F146CB50, 16 bytes long.
 Data: <&#216;W&#241;$&#246;           > D8 57 F1 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000231F146D2D0, 16 bytes long.
 Data: <P &#241;$&#246;           > 50 04 F1 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000231F146CDD0, 16 bytes long.
 Data: <0 &#241;$&#246;           > 30 04 F1 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000231F146D280, 16 bytes long.
 Data: <&#224; &#241;$&#246;           > E0 02 F1 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000231F146CEC0, 16 bytes long.
 Data: <  &#241;$&#246;           > 10 04 F1 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000231F146D5A0, 16 bytes long.
 Data: <p &#241;$&#246;           > 70 04 F1 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000231F146D820, 16 bytes long.
 Data: < &#192;&#239;$&#246;           > 18 C0 EF 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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