Task 38621669

Name p38_2_A12_A33_r0_4-QUICO_ATM_GAFF2_NAGL_p38_2-3-6-RND8357_0
Workunit 31572532
Created 20 Apr 2026, 10:47:49 UTC
Sent 20 Apr 2026, 10:48:07 UTC
Report deadline 25 Apr 2026, 10:48:07 UTC
Received 20 Apr 2026, 20:55:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649098
Run time 2 hours 54 min 56 sec
CPU time 2 hours 54 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 91,069.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 722.14 MB
Peak swap size 19.15 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:03:03 (39788): wrapper (7.9.26016): starting
20:03:03 (39788): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A33_0.pdb
QB_A12_A33_0.xml
QB_A12_A33.inpcrd
QB_A12_A33_input.yaml
QB_A12_A33.pdb
QB_A12_A33.prmtop
QB_A12_A33_sys.xml
run.bat
run.sh
20:03:04 (39788): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:03:04 (39788): 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
22:54:26 (39788): C:/Windows/system32/cmd.exe exited; CPU time 10496.921875
22:54:26 (39788): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 165458223 bytes.
Dumping objects ->
{3835250} normal block at 0x0000020C187BF510, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x0000020C187BF270, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x0000020C187C0150, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835217} normal block at 0x0000020C187BFEB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x0000020C168A77D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835175} normal block at 0x0000020C1880B290, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835162} normal block at 0x0000020C1689E5E0, 8 bytes long.
 Data: <  &#130;     > 00 00 82 16 0C 02 00 00 
{3833959} normal block at 0x0000020C1689DB40, 8 bytes long.
 Data: <&#176;n&#134;     > B0 6E 86 18 0C 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000020C168919C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020C16893110, 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 0x0000020C168A8CB0, 16 bytes long.
 Data: <H&#146;&#138;             > 48 92 8A 16 0C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020C168A8580, 16 bytes long.
 Data: < &#146;&#138;             > 20 92 8A 16 0C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020C168A2430, 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 0x0000020C168A8530, 16 bytes long.
 Data: <&#248;&#145;&#138;             > F8 91 8A 16 0C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020C168A84E0, 16 bytes long.
 Data: <&#208;&#145;&#138;             > D0 91 8A 16 0C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020C168A8440, 16 bytes long.
 Data: <&#168;&#145;&#138;             > A8 91 8A 16 0C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020C168A83F0, 16 bytes long.
 Data: < &#145;&#138;             > 80 91 8A 16 0C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020C168A75A0, 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 0x0000020C168A7F40, 16 bytes long.
 Data: <&#232; &#138;             > E8 12 8A 16 0C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020C168A1830, 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 0x0000020C168A8210, 16 bytes long.
 Data: <&#192; &#138;             > C0 12 8A 16 0C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020C168A8C60, 16 bytes long.
 Data: <  &#138;             > 98 12 8A 16 0C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020C168A81C0, 16 bytes long.
 Data: <p &#138;             > 70 12 8A 16 0C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020C168A8B70, 16 bytes long.
 Data: <H &#138;             > 48 12 8A 16 0C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020C168A8350, 16 bytes long.
 Data: <  &#138;             > 20 12 8A 16 0C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020C168A8260, 16 bytes long.
 Data: <&#248; &#138;             > F8 11 8A 16 0C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020C168A2370, 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 0x0000020C168A89E0, 16 bytes long.
 Data: <&#208; &#138;             > D0 11 8A 16 0C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020C168A11D0, 320 bytes long.
 Data: <&#224;&#137;&#138;     p#&#138;     > E0 89 8A 16 0C 02 00 00 70 23 8A 16 0C 02 00 00 
{275} normal block at 0x0000020C168A8B20, 16 bytes long.
 Data: <`&#145;&#138;             > 60 91 8A 16 0C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020C168A7EF0, 16 bytes long.
 Data: <8&#145;&#138;             > 38 91 8A 16 0C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020C168A1950, 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 0x0000020C168A88F0, 16 bytes long.
 Data: < &#145;&#138;             > 10 91 8A 16 0C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020C168A2070, 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 0x0000020C168A8170, 16 bytes long.
 Data: <X &#138;             > 58 90 8A 16 0C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020C168A8490, 16 bytes long.
 Data: <0 &#138;             > 30 90 8A 16 0C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020C168A86C0, 16 bytes long.
 Data: <  &#138;             > 08 90 8A 16 0C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020C168A8120, 16 bytes long.
 Data: <&#224; &#138;             > E0 8F 8A 16 0C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020C168A80D0, 16 bytes long.
 Data: <&#184; &#138;             > B8 8F 8A 16 0C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020C168A83A0, 16 bytes long.
 Data: <  &#138;             > 90 8F 8A 16 0C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020C168A8AD0, 16 bytes long.
 Data: <&#160;|&#138;             > A0 7C 8A 16 0C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020C168A7CA0, 40 bytes long.
 Data: <&#208;&#138;&#138;      &#178;      > D0 8A 8A 16 0C 02 00 00 90 B2 80 18 0C 02 00 00 
{261} normal block at 0x0000020C168A8990, 16 bytes long.
 Data: <p &#138;             > 70 8F 8A 16 0C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020C168A7FE0, 16 bytes long.
 Data: <H &#138;             > 48 8F 8A 16 0C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020C168A1590, 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 0x0000020C168A82B0, 16 bytes long.
 Data: <  &#138;             > 20 8F 8A 16 0C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020C168A8F20, 992 bytes long.
 Data: <&#176;&#130;&#138;       &#138;     > B0 82 8A 16 0C 02 00 00 90 15 8A 16 0C 02 00 00 
{93} normal block at 0x0000020C168A1710, 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 0x0000020C1689E130, 16 bytes long.
 Data: < y&#138;             > 20 79 8A 16 0C 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000020C168A7920, 40 bytes long.
 Data: <0&#225;&#137;       &#138;     > 30 E1 89 16 0C 02 00 00 10 17 8A 16 0C 02 00 00 
{70} normal block at 0x0000020C1689DAF0, 16 bytes long.
 Data: < &#234;&#205; &#247;           > 80 EA CD 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020C1689E400, 16 bytes long.
 Data: <@&#233;&#205; &#247;           > 40 E9 CD 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020C1689EA40, 16 bytes long.
 Data: <&#248;W&#202; &#247;           > F8 57 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020C1689E4F0, 16 bytes long.
 Data: <&#216;W&#202; &#247;           > D8 57 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020C1689E630, 16 bytes long.
 Data: <P &#202; &#247;           > 50 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020C1689DC30, 16 bytes long.
 Data: <0 &#202; &#247;           > 30 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020C1689E090, 16 bytes long.
 Data: <&#224; &#202; &#247;           > E0 02 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020C1689E9A0, 16 bytes long.
 Data: <  &#202; &#247;           > 10 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020C1689E4A0, 16 bytes long.
 Data: <p &#202; &#247;           > 70 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020C1689E860, 16 bytes long.
 Data: < &#192;&#200; &#247;           > 18 C0 C8 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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