Task 38639953

Name tnks2_A11_A24_r0_2-QUICO_ATM_OpenFF23_NAGL_tnks2-3-6-RND4162_1
Workunit 31587407
Created 1 May 2026, 4:31:02 UTC
Sent 1 May 2026, 4:31:05 UTC
Report deadline 6 May 2026, 4:31:05 UTC
Received 1 May 2026, 9:28:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631341
Run time 3 hours 35 min 42 sec
CPU time 3 hours 35 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,151.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 562.10 MB
Peak swap size 14.19 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:03:19 (22824): wrapper (7.9.26016): starting
08:03:19 (22824): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A24_0.pdb
QB_A11_A24_0.xml
QB_A11_A24.inpcrd
QB_A11_A24_input.yaml
QB_A11_A24.pdb
QB_A11_A24.prmtop
QB_A11_A24_sys.xml
run.bat
run.sh
08:03:20 (22824): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:03:20 (22824): 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_GPUGRID\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_GPUGRID\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
11:28:08 (22824): C:/Windows/system32/cmd.exe exited; CPU time 12942.890625
11:28:08 (22824): called boinc_finish(0)
0 bytes in 0 Free Blocks.
632 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: 197751787 bytes.
Dumping objects ->
{3835304} normal block at 0x000001E695E0A110, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835293} normal block at 0x000001E693F856F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835282} normal block at 0x000001E693F857D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835271} normal block at 0x000001E693F85760, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835260} normal block at 0x000001E693F85530, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835229} normal block at 0x000001E695E0BC10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x000001E695D40F30, 180 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) : {3835215} normal block at 0x000001E693F7D8E0, 8 bytes long.
 Data: <  C&#148;&#230;   > 00 00 43 94 E6 01 00 00 
{3834590} normal block at 0x000001E695D404E0, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001E693F7E150, 8 bytes long.
 Data: <&#176;F&#233;&#149;&#230;   > B0 46 E9 95 E6 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001E693F71590, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E693F71CC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001E693F86040, 16 bytes long.
 Data: <&#216;r&#248;&#147;&#230;           > D8 72 F8 93 E6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E693F86310, 16 bytes long.
 Data: <&#176;r&#248;&#147;&#230;           > B0 72 F8 93 E6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E693F7FAE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001E693F86E00, 16 bytes long.
 Data: < r&#248;&#147;&#230;           > 88 72 F8 93 E6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E693F86CC0, 16 bytes long.
 Data: <`r&#248;&#147;&#230;           > 60 72 F8 93 E6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E693F86450, 16 bytes long.
 Data: <8r&#248;&#147;&#230;           > 38 72 F8 93 E6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E693F86770, 16 bytes long.
 Data: < r&#248;&#147;&#230;           > 10 72 F8 93 E6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E693F85920, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001E693F86540, 16 bytes long.
 Data: <x&#200;&#246;&#147;&#230;           > 78 C8 F6 93 E6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E693F80740, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001E693F86180, 16 bytes long.
 Data: <P&#200;&#246;&#147;&#230;           > 50 C8 F6 93 E6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E693F86C70, 16 bytes long.
 Data: <(&#200;&#246;&#147;&#230;           > 28 C8 F6 93 E6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E693F86D60, 16 bytes long.
 Data: < &#200;&#246;&#147;&#230;           > 00 C8 F6 93 E6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E693F86680, 16 bytes long.
 Data: <&#216;&#199;&#246;&#147;&#230;           > D8 C7 F6 93 E6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E693F86F40, 16 bytes long.
 Data: <&#176;&#199;&#246;&#147;&#230;           > B0 C7 F6 93 E6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E693F862C0, 16 bytes long.
 Data: < &#199;&#246;&#147;&#230;           > 88 C7 F6 93 E6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E693F7FCC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001E693F865E0, 16 bytes long.
 Data: <`&#199;&#246;&#147;&#230;           > 60 C7 F6 93 E6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E693F6C760, 320 bytes long.
 Data: <&#224;e&#248;&#147;&#230;   &#192;&#252;&#247;&#147;&#230;   > E0 65 F8 93 E6 01 00 00 C0 FC F7 93 E6 01 00 00 
{274} normal block at 0x000001E693F866D0, 16 bytes long.
 Data: <&#240;q&#248;&#147;&#230;           > F0 71 F8 93 E6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E693F86630, 16 bytes long.
 Data: <&#200;q&#248;&#147;&#230;           > C8 71 F8 93 E6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E693F7FF00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001E693F86900, 16 bytes long.
 Data: <&#160;q&#248;&#147;&#230;           > A0 71 F8 93 E6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E693F802C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001E693F86270, 16 bytes long.
 Data: <&#232;p&#248;&#147;&#230;           > E8 70 F8 93 E6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E693F863B0, 16 bytes long.
 Data: <&#192;p&#248;&#147;&#230;           > C0 70 F8 93 E6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E693F864A0, 16 bytes long.
 Data: < p&#248;&#147;&#230;           > 98 70 F8 93 E6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E693F86590, 16 bytes long.
 Data: <pp&#248;&#147;&#230;           > 70 70 F8 93 E6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E693F86130, 16 bytes long.
 Data: <Hp&#248;&#147;&#230;           > 48 70 F8 93 E6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E693F85FF0, 16 bytes long.
 Data: < p&#248;&#147;&#230;           > 20 70 F8 93 E6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E693F86090, 16 bytes long.
 Data: <pZ&#248;&#147;&#230;           > 70 5A F8 93 E6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E693F85A70, 40 bytes long.
 Data: < `&#248;&#147;&#230;    &#188;&#224;&#149;&#230;   > 90 60 F8 93 E6 01 00 00 10 BC E0 95 E6 01 00 00 
{260} normal block at 0x000001E693F86C20, 16 bytes long.
 Data: < p&#248;&#147;&#230;           > 00 70 F8 93 E6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E693F86400, 16 bytes long.
 Data: <&#216;o&#248;&#147;&#230;           > D8 6F F8 93 E6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E693F80020, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001E693F86B30, 16 bytes long.
 Data: <&#176;o&#248;&#147;&#230;           > B0 6F F8 93 E6 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E693F86FB0, 992 bytes long.
 Data: <0k&#248;&#147;&#230;     &#248;&#147;&#230;   > 30 6B F8 93 E6 01 00 00 20 00 F8 93 E6 01 00 00 
{92} normal block at 0x000001E693F80560, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001E693F7DFC0, 16 bytes long.
 Data: < &#143;&#246;&#147;&#230;           > 80 8F F6 93 E6 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001E693F68F80, 40 bytes long.
 Data: <&#192;&#223;&#247;&#147;&#230;   ` &#248;&#147;&#230;   > C0 DF F7 93 E6 01 00 00 60 05 F8 93 E6 01 00 00 
{69} normal block at 0x000001E693F7DD90, 16 bytes long.
 Data: < &#234;+A&#246;           > 80 EA 2B 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E693F7E470, 16 bytes long.
 Data: <@&#233;+A&#246;           > 40 E9 2B 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E693F7D980, 16 bytes long.
 Data: <&#248;W(A&#246;           > F8 57 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E693F7D750, 16 bytes long.
 Data: <&#216;W(A&#246;           > D8 57 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E693F7DF20, 16 bytes long.
 Data: <P (A&#246;           > 50 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E693F7DBB0, 16 bytes long.
 Data: <0 (A&#246;           > 30 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E693F7DAC0, 16 bytes long.
 Data: <&#224; (A&#246;           > E0 02 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E693F7D7F0, 16 bytes long.
 Data: <  (A&#246;           > 10 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E693F7DE30, 16 bytes long.
 Data: <p (A&#246;           > 70 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E693F7E060, 16 bytes long.
 Data: < &#192;&A&#246;           > 18 C0 26 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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