Task 38641923

Name shp2_A25_A16_r0_3-QUICO_ATM_GAFF2_NAGL_shp2-0-6-RND9593_1
Workunit 31583941
Created 3 May 2026, 13:22:00 UTC
Sent 3 May 2026, 13:22:01 UTC
Report deadline 8 May 2026, 13:22:01 UTC
Received 7 May 2026, 21:28:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 602597
Run time 4 hours 49 min 50 sec
CPU time 3 hours 46 min 37 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 40,006.30 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 888.98 MB
Peak swap size 8.83 GB
Peak disk usage 3.15 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:23:00 (567164): wrapper (7.9.26016): starting
06:23:00 (567164): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A16_0.pdb
QB_A25_A16_0.xml
QB_A25_A16.inpcrd
QB_A25_A16_input.yaml
QB_A25_A16.pdb
QB_A25_A16.prmtop
QB_A25_A16_sys.xml
run.bat
run.sh
06:23:02 (567164): Library/usr/bin/tar.exe exited; CPU time 0.046875
06:23:02 (567164): 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\11\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\11\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 (567164): C:/Windows/system32/cmd.exe exited; CPU time 13597.015625
11:13:37 (567164): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 386997631 bytes.
Dumping objects ->
{3835198} normal block at 0x000002D5765E0C30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x000002D5765E08B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835176} normal block at 0x000002D5765E12C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835165} normal block at 0x000002D5765E0D80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835154} normal block at 0x000002D5765E0CA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835123} normal block at 0x000002D57668CAB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835110} normal block at 0x000002D57492B0C0, 8 bytes long.
 Data: <  <v&#213;   > 00 00 3C 76 D5 02 00 00 
{3833959} normal block at 0x000002D57492B8E0, 8 bytes long.
 Data: <&#176;&#195;&#145;t&#213;   > B0 C3 91 74 D5 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002D57491F410, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002D57491BFB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000002D574932C30, 16 bytes long.
 Data: < C&#147;t&#213;           > 18 43 93 74 D5 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002D574933220, 16 bytes long.
 Data: <&#240;B&#147;t&#213;           > F0 42 93 74 D5 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002D57492D740, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000002D574933950, 16 bytes long.
 Data: <&#200;B&#147;t&#213;           > C8 42 93 74 D5 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002D574933900, 16 bytes long.
 Data: <&#160;B&#147;t&#213;           > A0 42 93 74 D5 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002D574932EB0, 16 bytes long.
 Data: <xB&#147;t&#213;           > 78 42 93 74 D5 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002D574933450, 16 bytes long.
 Data: <PB&#147;t&#213;           > 50 42 93 74 D5 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002D57492EC50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000002D574933770, 16 bytes long.
 Data: <h&#223;&#145;t&#213;           > 68 DF 91 74 D5 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002D57492CD20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000002D574933B30, 16 bytes long.
 Data: <@&#223;&#145;t&#213;           > 40 DF 91 74 D5 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002D574933180, 16 bytes long.
 Data: < &#223;&#145;t&#213;           > 18 DF 91 74 D5 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002D574933AE0, 16 bytes long.
 Data: <&#240;&#222;&#145;t&#213;           > F0 DE 91 74 D5 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002D574933090, 16 bytes long.
 Data: <&#200;&#222;&#145;t&#213;           > C8 DE 91 74 D5 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002D574932DC0, 16 bytes long.
 Data: <&#160;&#222;&#145;t&#213;           > A0 DE 91 74 D5 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002D5749334A0, 16 bytes long.
 Data: <x&#222;&#145;t&#213;           > 78 DE 91 74 D5 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002D57492D080, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000002D5749338B0, 16 bytes long.
 Data: <P&#222;&#145;t&#213;           > 50 DE 91 74 D5 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002D57491DE50, 320 bytes long.
 Data: <&#176;8&#147;t&#213;    &#208;&#146;t&#213;   > B0 38 93 74 D5 02 00 00 80 D0 92 74 D5 02 00 00 
{275} normal block at 0x000002D574932D70, 16 bytes long.
 Data: <0B&#147;t&#213;           > 30 42 93 74 D5 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002D574932E60, 16 bytes long.
 Data: < B&#147;t&#213;           > 08 42 93 74 D5 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002D57492D0E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000002D574933B80, 16 bytes long.
 Data: <&#224;A&#147;t&#213;           > E0 41 93 74 D5 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002D57492D860, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000002D574933590, 16 bytes long.
 Data: <(A&#147;t&#213;           > 28 41 93 74 D5 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002D574933860, 16 bytes long.
 Data: < A&#147;t&#213;           > 00 41 93 74 D5 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002D5749334F0, 16 bytes long.
 Data: <&#216;@&#147;t&#213;           > D8 40 93 74 D5 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002D574932CD0, 16 bytes long.
 Data: <&#176;@&#147;t&#213;           > B0 40 93 74 D5 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002D574933810, 16 bytes long.
 Data: < @&#147;t&#213;           > 88 40 93 74 D5 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002D574932E10, 16 bytes long.
 Data: <`@&#147;t&#213;           > 60 40 93 74 D5 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002D5749331D0, 16 bytes long.
 Data: < &#238;&#146;t&#213;           > 80 EE 92 74 D5 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002D57492EE80, 40 bytes long.
 Data: <&#208;1&#147;t&#213;   &#176;&#202;hv&#213;   > D0 31 93 74 D5 02 00 00 B0 CA 68 76 D5 02 00 00 
{261} normal block at 0x000002D574933130, 16 bytes long.
 Data: <@@&#147;t&#213;           > 40 40 93 74 D5 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002D574933400, 16 bytes long.
 Data: < @&#147;t&#213;           > 18 40 93 74 D5 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002D57492DC20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000002D574932D20, 16 bytes long.
 Data: <&#240;?&#147;t&#213;           > F0 3F 93 74 D5 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002D574933FF0, 992 bytes long.
 Data: < -&#147;t&#213;    &#220;&#146;t&#213;   > 20 2D 93 74 D5 02 00 00 20 DC 92 74 D5 02 00 00 
{93} normal block at 0x000002D57492D680, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002D57492B890, 16 bytes long.
 Data: <p&#235;&#146;t&#213;           > 70 EB 92 74 D5 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002D57492EB70, 40 bytes long.
 Data: < &#184;&#146;t&#213;    &#214;&#146;t&#213;   > 90 B8 92 74 D5 02 00 00 80 D6 92 74 D5 02 00 00 
{70} normal block at 0x000002D57492AF30, 16 bytes long.
 Data: < &#234;cP&#246;           > 80 EA 63 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002D57492B200, 16 bytes long.
 Data: <@&#233;cP&#246;           > 40 E9 63 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002D57492B980, 16 bytes long.
 Data: <&#248;W`P&#246;           > F8 57 60 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002D57492AB20, 16 bytes long.
 Data: <&#216;W`P&#246;           > D8 57 60 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002D57492B480, 16 bytes long.
 Data: <P `P&#246;           > 50 04 60 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002D57492B070, 16 bytes long.
 Data: <0 `P&#246;           > 30 04 60 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002D57492AB70, 16 bytes long.
 Data: <&#224; `P&#246;           > E0 02 60 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002D57492ADA0, 16 bytes long.
 Data: <  `P&#246;           > 10 04 60 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002D57492AD50, 16 bytes long.
 Data: <p `P&#246;           > 70 04 60 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002D57492AD00, 16 bytes long.
 Data: < &#192;^P&#246;           > 18 C0 5E 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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