Task 38625712

Name p38_2_A12_A33_r0_3-QUICO_ATM_OpenFF_NAGL_p38_2-3-6-RND8206_0
Workunit 31575869
Created 23 Apr 2026, 23:17:27 UTC
Sent 23 Apr 2026, 23:17:34 UTC
Report deadline 28 Apr 2026, 23:17:34 UTC
Received 24 Apr 2026, 9:28:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652185
Run time 2 hours 31 min 36 sec
CPU time 2 hours 31 min 5 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,756.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 698.95 MB
Peak swap size 6.96 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:56:39 (25728): wrapper (7.9.26016): starting
08:56:39 (25728): 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
08:56:40 (25728): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:56:40 (25728): 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\3\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\3\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
11:27:43 (25728): C:/Windows/system32/cmd.exe exited; CPU time 9065.703125
11:27:43 (25728): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 147015533 bytes.
Dumping objects ->
{3835225} normal block at 0x00000207FBC4ECE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x00000207FBC4F0D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x00000207F9F77320, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835192} normal block at 0x00000207F9F772B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x00000207F9F77240, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835150} normal block at 0x00000207FBC97950, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835139} normal block at 0x00000207F9FCFB50, 141 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) : {3835136} normal block at 0x00000207F9F6EBE0, 8 bytes long.
 Data: <  &#160;&#251;    > 00 00 A0 FB 07 02 00 00 
{3834539} normal block at 0x00000207F9FCF9B0, 141 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 0x00000207F9F6E230, 8 bytes long.
 Data: <&#192;&#199; &#250;    > C0 C7 04 FA 07 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000207F9F610D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000207F9F61EF0, 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 0x00000207F9F77B00, 16 bytes long.
 Data: <x &#247;&#249;            > 78 13 F7 F9 07 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000207F9F77920, 16 bytes long.
 Data: <P &#247;&#249;            > 50 13 F7 F9 07 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000207F9F71A30, 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 0x00000207F9F780F0, 16 bytes long.
 Data: <( &#247;&#249;            > 28 13 F7 F9 07 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000207F9F77F60, 16 bytes long.
 Data: <  &#247;&#249;            > 00 13 F7 F9 07 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000207F9F785F0, 16 bytes long.
 Data: <&#216; &#247;&#249;            > D8 12 F7 F9 07 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000207F9F77F10, 16 bytes long.
 Data: <&#176; &#247;&#249;            > B0 12 F7 F9 07 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000207F9F775C0, 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 0x00000207F9F78280, 16 bytes long.
 Data: <X&#199;&#245;&#249;            > 58 C7 F5 F9 07 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000207F9F71970, 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 0x00000207F9F78190, 16 bytes long.
 Data: <0&#199;&#245;&#249;            > 30 C7 F5 F9 07 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000207F9F77790, 16 bytes long.
 Data: < &#199;&#245;&#249;            > 08 C7 F5 F9 07 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000207F9F77E20, 16 bytes long.
 Data: <&#224;&#198;&#245;&#249;            > E0 C6 F5 F9 07 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000207F9F77DD0, 16 bytes long.
 Data: <&#184;&#198;&#245;&#249;            > B8 C6 F5 F9 07 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000207F9F78230, 16 bytes long.
 Data: < &#198;&#245;&#249;            > 90 C6 F5 F9 07 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000207F9F77B50, 16 bytes long.
 Data: <h&#198;&#245;&#249;            > 68 C6 F5 F9 07 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000207F9F719D0, 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 0x00000207F9F778D0, 16 bytes long.
 Data: <@&#198;&#245;&#249;            > 40 C6 F5 F9 07 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000207F9F5C640, 320 bytes long.
 Data: <&#208;x&#247;&#249;    &#208; &#247;&#249;    > D0 78 F7 F9 07 02 00 00 D0 19 F7 F9 07 02 00 00 
{274} normal block at 0x00000207F9F77880, 16 bytes long.
 Data: <  &#247;&#249;            > 90 12 F7 F9 07 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000207F9F77A10, 16 bytes long.
 Data: <h &#247;&#249;            > 68 12 F7 F9 07 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000207F9F71C70, 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 0x00000207F9F78550, 16 bytes long.
 Data: <@ &#247;&#249;            > 40 12 F7 F9 07 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000207F9F71E50, 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 0x00000207F9F77830, 16 bytes long.
 Data: <  &#247;&#249;            > 88 11 F7 F9 07 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000207F9F780A0, 16 bytes long.
 Data: <` &#247;&#249;            > 60 11 F7 F9 07 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000207F9F77EC0, 16 bytes long.
 Data: <8 &#247;&#249;            > 38 11 F7 F9 07 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000207F9F78140, 16 bytes long.
 Data: <  &#247;&#249;            > 10 11 F7 F9 07 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000207F9F77740, 16 bytes long.
 Data: <&#232; &#247;&#249;            > E8 10 F7 F9 07 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000207F9F781E0, 16 bytes long.
 Data: <&#192; &#247;&#249;            > C0 10 F7 F9 07 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000207F9F77BF0, 16 bytes long.
 Data: <Pu&#247;&#249;            > 50 75 F7 F9 07 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000207F9F77550, 40 bytes long.
 Data: <&#240;{&#247;&#249;    Py&#201;&#251;    > F0 7B F7 F9 07 02 00 00 50 79 C9 FB 07 02 00 00 
{260} normal block at 0x00000207F9F78410, 16 bytes long.
 Data: <&#160; &#247;&#249;            > A0 10 F7 F9 07 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000207F9F785A0, 16 bytes long.
 Data: <x &#247;&#249;            > 78 10 F7 F9 07 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000207F9F71F10, 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 0x00000207F9F78370, 16 bytes long.
 Data: <P &#247;&#249;            > 50 10 F7 F9 07 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000207F9F71050, 992 bytes long.
 Data: <p&#131;&#247;&#249;      &#247;&#249;    > 70 83 F7 F9 07 02 00 00 10 1F F7 F9 07 02 00 00 
{92} normal block at 0x00000207F9F72210, 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 0x00000207F9F6ED20, 16 bytes long.
 Data: <  &#246;&#249;            > 80 04 F6 F9 07 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000207F9F60480, 40 bytes long.
 Data: < &#237;&#246;&#249;     "&#247;&#249;    > 20 ED F6 F9 07 02 00 00 10 22 F7 F9 07 02 00 00 
{69} normal block at 0x00000207F9F6E820, 16 bytes long.
 Data: < &#234; &#224;&#246;           > 80 EA 90 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000207F9F6E870, 16 bytes long.
 Data: <@&#233; &#224;&#246;           > 40 E9 90 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000207F9F6DEC0, 16 bytes long.
 Data: <&#248;W &#224;&#246;           > F8 57 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000207F9F6E280, 16 bytes long.
 Data: <&#216;W &#224;&#246;           > D8 57 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000207F9F6E0F0, 16 bytes long.
 Data: <P  &#224;&#246;           > 50 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000207F9F6E1E0, 16 bytes long.
 Data: <0  &#224;&#246;           > 30 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000207F9F6EB40, 16 bytes long.
 Data: <&#224;  &#224;&#246;           > E0 02 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000207F9F6EAA0, 16 bytes long.
 Data: <   &#224;&#246;           > 10 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000207F9F6E3C0, 16 bytes long.
 Data: <p  &#224;&#246;           > 70 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000207F9F6E190, 16 bytes long.
 Data: < &#192;&#139;&#224;&#246;           > 18 C0 8B E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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