Task 38644607

Name shp2_A25_A16_r0_3-QUICO_ATM_GAFF2_NAGL_shp2-4-6-RND9593_0
Workunit 31590062
Created 9 May 2026, 0:46:54 UTC
Sent 9 May 2026, 0:46:56 UTC
Report deadline 14 May 2026, 0:46:56 UTC
Received 9 May 2026, 15:57:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619022
Run time 14 hours 4 min 30 sec
CPU time 13 hours 50 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,334.17 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 895.26 MB
Peak swap size 7.32 GB
Peak disk usage 3.23 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
18:05:40 (10020): wrapper (7.9.26016): starting
18:05:40 (10020): 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
18:05:45 (10020): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:05:45 (10020): 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\4\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\4\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
08:56:19 (10020): C:/Windows/system32/cmd.exe exited; CPU time 49812.781250
08:56:19 (10020): 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: 637770735 bytes.
Dumping objects ->
{3835310} normal block at 0x000002B94181CCF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835299} normal block at 0x000002B93FC648C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835288} normal block at 0x000002B93FC64B60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835277} normal block at 0x000002B93FC647E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x000002B93FC64770, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835235} normal block at 0x000002B94186BA90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x000002B94187F0A0, 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) : {3835221} normal block at 0x000002B93FC5AF80, 8 bytes long.
 Data: <  &#191;?&#185;   > 00 00 BF 3F B9 02 00 00 
{3834573} normal block at 0x000002B94187F570, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000002B93FC5AA80, 8 bytes long.
 Data: <p&#228;wA&#185;   > 70 E4 77 41 B9 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002B93FC60770, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002B93FC56220, 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 0x000002B93FC65F70, 16 bytes long.
 Data: <8g&#198;?&#185;           > 38 67 C6 3F B9 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002B93FC65340, 16 bytes long.
 Data: < g&#198;?&#185;           > 10 67 C6 3F B9 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002B93FC60360, 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 0x000002B93FC65840, 16 bytes long.
 Data: <&#232;f&#198;?&#185;           > E8 66 C6 3F B9 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002B93FC66100, 16 bytes long.
 Data: <&#192;f&#198;?&#185;           > C0 66 C6 3F B9 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002B93FC65C00, 16 bytes long.
 Data: < f&#198;?&#185;           > 98 66 C6 3F B9 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002B93FC65B10, 16 bytes long.
 Data: <pf&#198;?&#185;           > 70 66 C6 3F B9 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002B93FC64A10, 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 0x000002B93FC65390, 16 bytes long.
 Data: <x &#197;?&#185;           > 78 90 C5 3F B9 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002B93FC60600, 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 0x000002B93FC652A0, 16 bytes long.
 Data: <P &#197;?&#185;           > 50 90 C5 3F B9 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002B93FC65D40, 16 bytes long.
 Data: <( &#197;?&#185;           > 28 90 C5 3F B9 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B93FC661F0, 16 bytes long.
 Data: <  &#197;?&#185;           > 00 90 C5 3F B9 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002B93FC65BB0, 16 bytes long.
 Data: <&#216; &#197;?&#185;           > D8 8F C5 3F B9 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002B93FC657F0, 16 bytes long.
 Data: <&#176; &#197;?&#185;           > B0 8F C5 3F B9 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002B93FC660B0, 16 bytes long.
 Data: <  &#197;?&#185;           > 88 8F C5 3F B9 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002B93FC5FB20, 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 0x000002B93FC65CA0, 16 bytes long.
 Data: <` &#197;?&#185;           > 60 8F C5 3F B9 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002B93FC58F60, 320 bytes long.
 Data: <&#160;\&#198;?&#185;    &#251;&#197;?&#185;   > A0 5C C6 3F B9 02 00 00 20 FB C5 3F B9 02 00 00 
{275} normal block at 0x000002B93FC66060, 16 bytes long.
 Data: <Pf&#198;?&#185;           > 50 66 C6 3F B9 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002B93FC65AC0, 16 bytes long.
 Data: <(f&#198;?&#185;           > 28 66 C6 3F B9 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002B93FC60000, 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 0x000002B93FC658E0, 16 bytes long.
 Data: < f&#198;?&#185;           > 00 66 C6 3F B9 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002B93FC60300, 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 0x000002B93FC65890, 16 bytes long.
 Data: <He&#198;?&#185;           > 48 65 C6 3F B9 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002B93FC66010, 16 bytes long.
 Data: < e&#198;?&#185;           > 20 65 C6 3F B9 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002B93FC65A20, 16 bytes long.
 Data: <&#248;d&#198;?&#185;           > F8 64 C6 3F B9 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002B93FC65750, 16 bytes long.
 Data: <&#208;d&#198;?&#185;           > D0 64 C6 3F B9 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002B93FC65CF0, 16 bytes long.
 Data: <&#168;d&#198;?&#185;           > A8 64 C6 3F B9 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002B93FC657A0, 16 bytes long.
 Data: < d&#198;?&#185;           > 80 64 C6 3F B9 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002B93FC65930, 16 bytes long.
 Data: <&#208;K&#198;?&#185;           > D0 4B C6 3F B9 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002B93FC64BD0, 40 bytes long.
 Data: <0Y&#198;?&#185;    &#186;&#134;A&#185;   > 30 59 C6 3F B9 02 00 00 90 BA 86 41 B9 02 00 00 
{261} normal block at 0x000002B93FC65700, 16 bytes long.
 Data: <`d&#198;?&#185;           > 60 64 C6 3F B9 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002B93FC65A70, 16 bytes long.
 Data: <8d&#198;?&#185;           > 38 64 C6 3F B9 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002B93FC60540, 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 0x000002B93FC652F0, 16 bytes long.
 Data: < d&#198;?&#185;           > 10 64 C6 3F B9 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002B93FC66410, 992 bytes long.
 Data: <&#240;R&#198;?&#185;   @ &#198;?&#185;   > F0 52 C6 3F B9 02 00 00 40 05 C6 3F B9 02 00 00 
{93} normal block at 0x000002B93FC5FFA0, 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 0x000002B93FC5A260, 16 bytes long.
 Data: <&#240;&#226;&#196;?&#185;           > F0 E2 C4 3F B9 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002B93FC4E2F0, 40 bytes long.
 Data: <`&#162;&#197;?&#185;   &#160;&#255;&#197;?&#185;   > 60 A2 C5 3F B9 02 00 00 A0 FF C5 3F B9 02 00 00 
{70} normal block at 0x000002B93FC5A850, 16 bytes long.
 Data: < &#234;&#206;&#203;&#246;           > 80 EA CE CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002B93FC5A940, 16 bytes long.
 Data: <@&#233;&#206;&#203;&#246;           > 40 E9 CE CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002B93FC5A580, 16 bytes long.
 Data: <&#248;W&#203;&#203;&#246;           > F8 57 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002B93FC5B110, 16 bytes long.
 Data: <&#216;W&#203;&#203;&#246;           > D8 57 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002B93FC5A1C0, 16 bytes long.
 Data: <P &#203;&#203;&#246;           > 50 04 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002B93FC5A7B0, 16 bytes long.
 Data: <0 &#203;&#203;&#246;           > 30 04 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002B93FC5AF30, 16 bytes long.
 Data: <&#224; &#203;&#203;&#246;           > E0 02 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002B93FC5B0C0, 16 bytes long.
 Data: <  &#203;&#203;&#246;           > 10 04 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002B93FC5B070, 16 bytes long.
 Data: <p &#203;&#203;&#246;           > 70 04 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002B93FC5AB20, 16 bytes long.
 Data: < &#192;&#201;&#203;&#246;           > 18 C0 C9 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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