Task 38641401

Name shp2_A20_A14_r0_2-QUICO_ATM_GAFF2_NAGL_shp2-4-6-RND4708_0
Workunit 31588581
Created 2 May 2026, 15:20:25 UTC
Sent 2 May 2026, 15:20:31 UTC
Report deadline 7 May 2026, 15:20:31 UTC
Received 3 May 2026, 3:44:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629577
Run time 3 hours 45 min 50 sec
CPU time 3 hours 45 min 50 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,463.85 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 928.68 MB
Peak swap size 10.31 GB
Peak disk usage 3.23 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:01:18 (54788): wrapper (7.9.26016): starting
20:01:18 (54788): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A14_0.pdb
QB_A20_A14_0.xml
QB_A20_A14.inpcrd
QB_A20_A14_input.yaml
QB_A20_A14.pdb
QB_A20_A14.prmtop
QB_A20_A14_sys.xml
run.bat
run.sh
20:01:19 (54788): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:01:19 (54788): 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
23:44:15 (54788): C:/Windows/system32/cmd.exe exited; CPU time 13550.953125
23:44:15 (54788): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 301003895 bytes.
Dumping objects ->
{3835547} normal block at 0x00000205104A53F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835536} normal block at 0x00000205104A5230, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835525} normal block at 0x00000205104A52A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835514} normal block at 0x00000205104A51C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835503} normal block at 0x00000205104A5150, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835472} normal block at 0x00000205121465B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835461} normal block at 0x000002051215EC10, 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) : {3835458} normal block at 0x000002051049E430, 8 bytes long.
 Data: <  C     > 00 00 43 10 05 02 00 00 
{3834685} normal block at 0x000002051215F7C0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000002051049D8A0, 8 bytes long.
 Data: <P&#235;      > 50 EB 02 12 05 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000020510492200, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000205104901C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x00000205104A5DC0, 16 bytes long.
 Data: <8mJ             > 38 6D 4A 10 05 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000205104A5F50, 16 bytes long.
 Data: < mJ             > 10 6D 4A 10 05 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000205104A0360, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x00000205104A6770, 16 bytes long.
 Data: <&#232;lJ             > E8 6C 4A 10 05 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000205104A5D70, 16 bytes long.
 Data: <&#192;lJ             > C0 6C 4A 10 05 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000205104A5D20, 16 bytes long.
 Data: < lJ             > 98 6C 4A 10 05 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000205104A6900, 16 bytes long.
 Data: <plJ             > 70 6C 4A 10 05 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000205104A5380, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000205104A5F00, 16 bytes long.
 Data: <  I             > 18 0E 49 10 05 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000205104A01E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000205104A6950, 16 bytes long.
 Data: <&#240; I             > F0 0D 49 10 05 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000205104A5B40, 16 bytes long.
 Data: <&#200; I             > C8 0D 49 10 05 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000205104A6400, 16 bytes long.
 Data: <&#160; I             > A0 0D 49 10 05 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000205104A5FF0, 16 bytes long.
 Data: <x I             > 78 0D 49 10 05 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000205104A65E0, 16 bytes long.
 Data: <P I             > 50 0D 49 10 05 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000205104A62C0, 16 bytes long.
 Data: <( I             > 28 0D 49 10 05 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000205104A0480, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x00000205104A5C80, 16 bytes long.
 Data: <  I             > 00 0D 49 10 05 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020510490D00, 320 bytes long.
 Data: < \J       J     > 80 5C 4A 10 05 02 00 00 80 04 4A 10 05 02 00 00 
{277} normal block at 0x00000205104A6810, 16 bytes long.
 Data: <PlJ             > 50 6C 4A 10 05 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000205104A5A50, 16 bytes long.
 Data: <(lJ             > 28 6C 4A 10 05 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000205104A0600, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000205104A5AF0, 16 bytes long.
 Data: < lJ             > 00 6C 4A 10 05 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000205104A0000, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x00000205104A63B0, 16 bytes long.
 Data: <HkJ             > 48 6B 4A 10 05 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000205104A69A0, 16 bytes long.
 Data: < kJ             > 20 6B 4A 10 05 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000205104A61D0, 16 bytes long.
 Data: <&#248;jJ             > F8 6A 4A 10 05 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000205104A6590, 16 bytes long.
 Data: <&#208;jJ             > D0 6A 4A 10 05 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000205104A6720, 16 bytes long.
 Data: <&#168;jJ             > A8 6A 4A 10 05 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000205104A5C30, 16 bytes long.
 Data: < jJ             > 80 6A 4A 10 05 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000205104A5BE0, 16 bytes long.
 Data: <`TJ             > 60 54 4A 10 05 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000205104A5460, 40 bytes long.
 Data: <&#224;[J     &#176;e      > E0 5B 4A 10 05 02 00 00 B0 65 14 12 05 02 00 00 
{263} normal block at 0x00000205104A5AA0, 16 bytes long.
 Data: <`jJ             > 60 6A 4A 10 05 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000205104A64A0, 16 bytes long.
 Data: <8jJ             > 38 6A 4A 10 05 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002051049FE80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000205104A5B90, 16 bytes long.
 Data: < jJ             > 10 6A 4A 10 05 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000205104A6A10, 992 bytes long.
 Data: < [J      &#254;I     > 90 5B 4A 10 05 02 00 00 80 FE 49 10 05 02 00 00 
{95} normal block at 0x00000205104A0060, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002051049DAD0, 16 bytes long.
 Data: <  I             > 00 19 49 10 05 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000020510491900, 40 bytes long.
 Data: <&#208;&#218;I     ` J     > D0 DA 49 10 05 02 00 00 60 00 4A 10 05 02 00 00 
{72} normal block at 0x000002051049D760, 16 bytes long.
 Data: < &#234;9V&#246;           > 80 EA 39 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002051049DF80, 16 bytes long.
 Data: <@&#233;9V&#246;           > 40 E9 39 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002051049D710, 16 bytes long.
 Data: <&#248;W6V&#246;           > F8 57 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002051049E4D0, 16 bytes long.
 Data: <&#216;W6V&#246;           > D8 57 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002051049DD00, 16 bytes long.
 Data: <P 6V&#246;           > 50 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002051049DA30, 16 bytes long.
 Data: <0 6V&#246;           > 30 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002051049D9E0, 16 bytes long.
 Data: <&#224; 6V&#246;           > E0 02 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002051049E390, 16 bytes long.
 Data: <  6V&#246;           > 10 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002051049E660, 16 bytes long.
 Data: <p 6V&#246;           > 70 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002051049DF30, 16 bytes long.
 Data: < &#192;4V&#246;           > 18 C0 34 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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