Task 38637747

Name shp2_A16_A13_r0_2-QUICO_ATM_GAFF2_NAGL_shp2-3-6-RND1708_0
Workunit 31585689
Created 29 Apr 2026, 20:11:05 UTC
Sent 29 Apr 2026, 20:11:09 UTC
Report deadline 4 May 2026, 20:11:09 UTC
Received 30 Apr 2026, 8:52:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638645
Run time 6 hours 40 min 51 sec
CPU time 6 hours 40 min 51 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,927.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 926.51 MB
Peak swap size 13.23 GB
Peak disk usage 3.23 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
04:16:59 (3876): wrapper (7.9.26016): starting
04:16:59 (3876): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A13_0.pdb
QB_A16_A13_0.xml
QB_A16_A13.inpcrd
QB_A16_A13_input.yaml
QB_A16_A13.pdb
QB_A16_A13.prmtop
QB_A16_A13_sys.xml
run.bat
run.sh
04:17:00 (3876): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:17:00 (3876): 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\2\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\2\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
10:47:51 (3876): C:/Windows/system32/cmd.exe exited; CPU time 24051.828125
10:47:51 (3876): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 301622387 bytes.
Dumping objects ->
{3835653} normal block at 0x000001C1D67159E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835642} normal block at 0x000001C1D6716000, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835631} normal block at 0x000001C1D6715F90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835620} normal block at 0x000001C1D67162A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835609} normal block at 0x000001C1D6715660, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835578} normal block at 0x000001C1D83BAA40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835567} normal block at 0x000001C1D66E8F00, 200 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) : {3835564} normal block at 0x000001C1D66E6110, 8 bytes long.
 Data: <   &#216;&#193;   > 00 00 13 D8 C1 01 00 00 
{3834735} normal block at 0x000001C1D66E8350, 200 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 0x000001C1D66E6390, 8 bytes long.
 Data: <`hA&#216;&#193;   > 60 68 41 D8 C1 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001C1D66F12C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C1D66D5B30, 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 0x000001C1D66F2E40, 16 bytes long.
 Data: <&#184;3o&#214;&#193;           > B8 33 6F D6 C1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C1D66F2A80, 16 bytes long.
 Data: < 3o&#214;&#193;           > 90 33 6F D6 C1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C1D66ED580, 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 0x000001C1D66F2850, 16 bytes long.
 Data: <h3o&#214;&#193;           > 68 33 6F D6 C1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C1D66F23F0, 16 bytes long.
 Data: <@3o&#214;&#193;           > 40 33 6F D6 C1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C1D66F2DF0, 16 bytes long.
 Data: < 3o&#214;&#193;           > 18 33 6F D6 C1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C1D66F23A0, 16 bytes long.
 Data: <&#240;2o&#214;&#193;           > F0 32 6F D6 C1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C1D66EAC80, 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 0x000001C1D66F2710, 16 bytes long.
 Data: <&#200;Zm&#214;&#193;           > C8 5A 6D D6 C1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C1D66ED3A0, 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 0x000001C1D66F2670, 16 bytes long.
 Data: <&#160;Zm&#214;&#193;           > A0 5A 6D D6 C1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C1D66F2A30, 16 bytes long.
 Data: <xZm&#214;&#193;           > 78 5A 6D D6 C1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C1D66F2D50, 16 bytes long.
 Data: <PZm&#214;&#193;           > 50 5A 6D D6 C1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C1D66F2BC0, 16 bytes long.
 Data: <(Zm&#214;&#193;           > 28 5A 6D D6 C1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C1D66F2580, 16 bytes long.
 Data: < Zm&#214;&#193;           > 00 5A 6D D6 C1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C1D66F2DA0, 16 bytes long.
 Data: <&#216;Ym&#214;&#193;           > D8 59 6D D6 C1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C1D66ECFE0, 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 0x000001C1D66F2B70, 16 bytes long.
 Data: <&#176;Ym&#214;&#193;           > B0 59 6D D6 C1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C1D66D59B0, 320 bytes long.
 Data: <p+o&#214;&#193;   &#224;&#207;n&#214;&#193;   > 70 2B 6F D6 C1 01 00 00 E0 CF 6E D6 C1 01 00 00 
{268} normal block at 0x000001C1D66F2F30, 16 bytes long.
 Data: <&#208;2o&#214;&#193;           > D0 32 6F D6 C1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C1D66F2350, 16 bytes long.
 Data: <&#168;2o&#214;&#193;           > A8 32 6F D6 C1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C1D66ED2E0, 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 0x000001C1D66F2300, 16 bytes long.
 Data: < 2o&#214;&#193;           > 80 32 6F D6 C1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C1D66ECF80, 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 0x000001C1D66F2530, 16 bytes long.
 Data: <&#200;1o&#214;&#193;           > C8 31 6F D6 C1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C1D66F2490, 16 bytes long.
 Data: <&#160;1o&#214;&#193;           > A0 31 6F D6 C1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C1D66F26C0, 16 bytes long.
 Data: <x1o&#214;&#193;           > 78 31 6F D6 C1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C1D66F2B20, 16 bytes long.
 Data: <P1o&#214;&#193;           > 50 31 6F D6 C1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C1D66F22B0, 16 bytes long.
 Data: <(1o&#214;&#193;           > 28 31 6F D6 C1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C1D66F2260, 16 bytes long.
 Data: < 1o&#214;&#193;           > 00 31 6F D6 C1 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001C1D66F2D00, 16 bytes long.
 Data: < &#169;n&#214;&#193;           > 00 A9 6E D6 C1 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001C1D66EA900, 40 bytes long.
 Data: < -o&#214;&#193;   @&#170;;&#216;&#193;   > 00 2D 6F D6 C1 01 00 00 40 AA 3B D8 C1 01 00 00 
{254} normal block at 0x000001C1D66F24E0, 16 bytes long.
 Data: <&#224;0o&#214;&#193;           > E0 30 6F D6 C1 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001C1D66F28A0, 16 bytes long.
 Data: <&#184;0o&#214;&#193;           > B8 30 6F D6 C1 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001C1D66ECEC0, 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 0x000001C1D66F25D0, 16 bytes long.
 Data: < 0o&#214;&#193;           > 90 30 6F D6 C1 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001C1D66F3090, 992 bytes long.
 Data: <&#208;%o&#214;&#193;   &#192;&#206;n&#214;&#193;   > D0 25 6F D6 C1 01 00 00 C0 CE 6E D6 C1 01 00 00 
{86} normal block at 0x000001C1D66ED8E0, 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 0x000001C1D66E65C0, 16 bytes long.
 Data: <P&#170;n&#214;&#193;           > 50 AA 6E D6 C1 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001C1D66EAA50, 40 bytes long.
 Data: <&#192;en&#214;&#193;   &#224;&#216;n&#214;&#193;   > C0 65 6E D6 C1 01 00 00 E0 D8 6E D6 C1 01 00 00 
{63} normal block at 0x000001C1D66E6070, 16 bytes long.
 Data: < &#234;,&#167;&#246;           > 80 EA 2C A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C1D66E6610, 16 bytes long.
 Data: <@&#233;,&#167;&#246;           > 40 E9 2C A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C1D66E5B20, 16 bytes long.
 Data: <&#248;W)&#167;&#246;           > F8 57 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C1D66E58F0, 16 bytes long.
 Data: <&#216;W)&#167;&#246;           > D8 57 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C1D66E67F0, 16 bytes long.
 Data: <P )&#167;&#246;           > 50 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001C1D66E5FD0, 16 bytes long.
 Data: <0 )&#167;&#246;           > 30 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001C1D66E5F80, 16 bytes long.
 Data: <&#224; )&#167;&#246;           > E0 02 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001C1D66E5DF0, 16 bytes long.
 Data: <  )&#167;&#246;           > 10 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001C1D66E5DA0, 16 bytes long.
 Data: <p )&#167;&#246;           > 70 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001C1D66E5C10, 16 bytes long.
 Data: < &#192;'&#167;&#246;           > 18 C0 27 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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