Task 38640822

Name shp2_A10_A23_r0_3-QUICO_ATM_GAFF2_NAGL_shp2-2-6-RND8377_0
Workunit 31588118
Created 1 May 2026, 22:59:41 UTC
Sent 1 May 2026, 22:59:46 UTC
Report deadline 6 May 2026, 22:59:46 UTC
Received 2 May 2026, 9:07:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629577
Run time 3 hours 50 min 59 sec
CPU time 3 hours 39 min 48 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 932.93 MB
Peak swap size 10.33 GB
Peak disk usage 3.23 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:16:53 (9840): wrapper (7.9.26016): starting
01:16:53 (9840): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A23_0.pdb
QB_A10_A23_0.xml
QB_A10_A23.inpcrd
QB_A10_A23_input.yaml
QB_A10_A23.pdb
QB_A10_A23.prmtop
QB_A10_A23_sys.xml
run.bat
run.sh
01:16:54 (9840): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:16:54 (9840): 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
05:07:12 (9840): C:/Windows/system32/cmd.exe exited; CPU time 13188.156250
05:07:12 (9840): 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: 306585261 bytes.
Dumping objects ->
{3835547} normal block at 0x000001D47C527510, 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 0x000001D47C527270, 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 0x000001D47C527040, 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 0x000001D47C527350, 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 0x000001D47C5272E0, 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 0x000001D47E36ACC0, 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 0x000001D47E380EA0, 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 0x000001D47C51F4C0, 8 bytes long.
 Data: <  I|&#212;   > 00 00 49 7C D4 01 00 00 
{3834685} normal block at 0x000001D47E380D40, 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 0x000001D47C520000, 8 bytes long.
 Data: <&#192;&#227;_|&#212;   > C0 E3 5F 7C D4 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001D47C512800, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001D47C513C10, 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 0x000001D47C5279E0, 16 bytes long.
 Data: < &#137;R|&#212;           > 08 89 52 7C D4 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D47C528430, 16 bytes long.
 Data: <&#224; R|&#212;           > E0 88 52 7C D4 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D47C5217F0, 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 0x000001D47C527D00, 16 bytes long.
 Data: <&#184; R|&#212;           > B8 88 52 7C D4 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D47C5283E0, 16 bytes long.
 Data: <  R|&#212;           > 90 88 52 7C D4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D47C528390, 16 bytes long.
 Data: <h R|&#212;           > 68 88 52 7C D4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D47C527B70, 16 bytes long.
 Data: <@ R|&#212;           > 40 88 52 7C D4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D47C5270B0, 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 0x000001D47C528340, 16 bytes long.
 Data: <H Q|&#212;           > 48 1B 51 7C D4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D47C521790, 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 0x000001D47C527CB0, 16 bytes long.
 Data: <  Q|&#212;           > 20 1B 51 7C D4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D47C5282F0, 16 bytes long.
 Data: <&#248; Q|&#212;           > F8 1A 51 7C D4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D47C5282A0, 16 bytes long.
 Data: <&#208; Q|&#212;           > D0 1A 51 7C D4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D47C5278A0, 16 bytes long.
 Data: <&#168; Q|&#212;           > A8 1A 51 7C D4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D47C5281B0, 16 bytes long.
 Data: <  Q|&#212;           > 80 1A 51 7C D4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D47C528110, 16 bytes long.
 Data: <X Q|&#212;           > 58 1A 51 7C D4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D47C521EB0, 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 0x000001D47C5280C0, 16 bytes long.
 Data: <0 Q|&#212;           > 30 1A 51 7C D4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D47C511A30, 320 bytes long.
 Data: <&#192; R|&#212;   &#176; R|&#212;   > C0 80 52 7C D4 01 00 00 B0 1E 52 7C D4 01 00 00 
{277} normal block at 0x000001D47C527940, 16 bytes long.
 Data: <  R|&#212;           > 20 88 52 7C D4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D47C527760, 16 bytes long.
 Data: <&#248;&#135;R|&#212;           > F8 87 52 7C D4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D47C521F70, 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 0x000001D47C528070, 16 bytes long.
 Data: <&#208;&#135;R|&#212;           > D0 87 52 7C D4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D47C522150, 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 0x000001D47C528570, 16 bytes long.
 Data: < &#135;R|&#212;           > 18 87 52 7C D4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D47C527DA0, 16 bytes long.
 Data: <&#240;&#134;R|&#212;           > F0 86 52 7C D4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D47C528250, 16 bytes long.
 Data: <&#200;&#134;R|&#212;           > C8 86 52 7C D4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D47C528520, 16 bytes long.
 Data: <&#160;&#134;R|&#212;           > A0 86 52 7C D4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D47C527710, 16 bytes long.
 Data: <x&#134;R|&#212;           > 78 86 52 7C D4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D47C527B20, 16 bytes long.
 Data: <P&#134;R|&#212;           > 50 86 52 7C D4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D47C527A80, 16 bytes long.
 Data: < nR|&#212;           > 10 6E 52 7C D4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D47C526E10, 40 bytes long.
 Data: < zR|&#212;   &#192;&#172;6~&#212;   > 80 7A 52 7C D4 01 00 00 C0 AC 36 7E D4 01 00 00 
{263} normal block at 0x000001D47C528160, 16 bytes long.
 Data: <0&#134;R|&#212;           > 30 86 52 7C D4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D47C527FD0, 16 bytes long.
 Data: < &#134;R|&#212;           > 08 86 52 7C D4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D47C521F10, 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 0x000001D47C527F80, 16 bytes long.
 Data: <&#224;&#133;R|&#212;           > E0 85 52 7C D4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D47C5285E0, 992 bytes long.
 Data: <  R|&#212;     R|&#212;   > 80 7F 52 7C D4 01 00 00 10 1F 52 7C D4 01 00 00 
{95} normal block at 0x000001D47C521A90, 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 0x000001D47C51FFB0, 16 bytes long.
 Data: <p$Q|&#212;           > 70 24 51 7C D4 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001D47C512470, 40 bytes long.
 Data: <&#176;&#255;Q|&#212;     R|&#212;   > B0 FF 51 7C D4 01 00 00 90 1A 52 7C D4 01 00 00 
{72} normal block at 0x000001D47C51FE20, 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 0x000001D47C51F1F0, 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 0x000001D47C51F240, 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 0x000001D47C51FB00, 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 0x000001D47C51F920, 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 0x000001D47C51FDD0, 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 0x000001D47C51FAB0, 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 0x000001D47C51FEC0, 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 0x000001D47C51FC90, 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 0x000001D47C51F470, 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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