Task 38625978

Name p38_2_A27_A17_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-4-6-RND5988_0
Workunit 31576103
Created 24 Apr 2026, 6:23:05 UTC
Sent 24 Apr 2026, 6:23:06 UTC
Report deadline 29 Apr 2026, 6:23:06 UTC
Received 24 Apr 2026, 22:42:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 580989
Run time 4 hours 11 min 42 sec
CPU time 4 hours 11 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,243.21 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 756.95 MB
Peak swap size 12.99 GB
Peak disk usage 3.09 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:37:50 (32904): wrapper (7.9.26016): starting
20:37:50 (32904): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A17_0.pdb
QB_A27_A17_0.xml
QB_A27_A17.inpcrd
QB_A27_A17_input.yaml
QB_A27_A17.pdb
QB_A27_A17.prmtop
QB_A27_A17_sys.xml
run.bat
run.sh
20:37:51 (32904): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:37:51 (32904): 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
00:41:47 (32904): C:/Windows/system32/cmd.exe exited; CPU time 15102.531250
00:41:47 (32904): 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: 228347345 bytes.
Dumping objects ->
{3835250} normal block at 0x00000210EF396870, 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 0x00000210EF3965D0, 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 0x00000210EF396560, 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 0x00000210EF396090, 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 0x00000210EF396410, 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 0x00000210F0FC44A0, 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 0x00000210EF366FE0, 8 bytes long.
 Data: <  +&#239;    > 00 00 2B EF 10 02 00 00 
{3833957} normal block at 0x00000210EF366860, 8 bytes long.
 Data: <&#192;+ &#241;    > C0 2B 02 F1 10 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000210EF3715E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000210EF367CC0, 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 0x00000210EF372620, 16 bytes long.
 Data: < =7&#239;            > 08 3D 37 EF 10 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000210EF373570, 16 bytes long.
 Data: <&#224;<7&#239;            > E0 3C 37 EF 10 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000210EF36D5F0, 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 0x00000210EF373480, 16 bytes long.
 Data: <&#184;<7&#239;            > B8 3C 37 EF 10 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000210EF372AD0, 16 bytes long.
 Data: < <7&#239;            > 90 3C 37 EF 10 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000210EF373520, 16 bytes long.
 Data: <h<7&#239;            > 68 3C 37 EF 10 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000210EF372C10, 16 bytes long.
 Data: <@<7&#239;            > 40 3C 37 EF 10 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000210EF36B820, 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 0x00000210EF372CB0, 16 bytes long.
 Data: <8&#190;5&#239;            > 38 BE 35 EF 10 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000210EF36DD70, 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 0x00000210EF373390, 16 bytes long.
 Data: < &#190;5&#239;            > 10 BE 35 EF 10 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000210EF372BC0, 16 bytes long.
 Data: <&#232;&#189;5&#239;            > E8 BD 35 EF 10 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000210EF3732A0, 16 bytes long.
 Data: <&#192;&#189;5&#239;            > C0 BD 35 EF 10 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000210EF373250, 16 bytes long.
 Data: < &#189;5&#239;            > 98 BD 35 EF 10 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000210EF372A30, 16 bytes long.
 Data: <p&#189;5&#239;            > 70 BD 35 EF 10 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000210EF372F30, 16 bytes long.
 Data: <H&#189;5&#239;            > 48 BD 35 EF 10 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000210EF36DA70, 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 0x00000210EF373430, 16 bytes long.
 Data: < &#189;5&#239;            > 20 BD 35 EF 10 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000210EF35BD20, 320 bytes long.
 Data: <047&#239;    p&#218;6&#239;    > 30 34 37 EF 10 02 00 00 70 DA 36 EF 10 02 00 00 
{274} normal block at 0x00000210EF3729E0, 16 bytes long.
 Data: < <7&#239;            > 20 3C 37 EF 10 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000210EF3731B0, 16 bytes long.
 Data: <&#248;;7&#239;            > F8 3B 37 EF 10 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000210EF36DA10, 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 0x00000210EF373160, 16 bytes long.
 Data: <&#208;;7&#239;            > D0 3B 37 EF 10 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000210EF36D230, 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 0x00000210EF3730C0, 16 bytes long.
 Data: < ;7&#239;            > 18 3B 37 EF 10 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000210EF3726C0, 16 bytes long.
 Data: <&#240;:7&#239;            > F0 3A 37 EF 10 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000210EF373070, 16 bytes long.
 Data: <&#200;:7&#239;            > C8 3A 37 EF 10 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000210EF372EE0, 16 bytes long.
 Data: <&#160;:7&#239;            > A0 3A 37 EF 10 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000210EF3733E0, 16 bytes long.
 Data: <x:7&#239;            > 78 3A 37 EF 10 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000210EF373020, 16 bytes long.
 Data: <P:7&#239;            > 50 3A 37 EF 10 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000210EF372D00, 16 bytes long.
 Data: <&#176;&#183;6&#239;            > B0 B7 36 EF 10 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000210EF36B7B0, 40 bytes long.
 Data: < -7&#239;    &#160;D&#252;&#240;    > 00 2D 37 EF 10 02 00 00 A0 44 FC F0 10 02 00 00 
{260} normal block at 0x00000210EF372D50, 16 bytes long.
 Data: <0:7&#239;            > 30 3A 37 EF 10 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000210EF372A80, 16 bytes long.
 Data: < :7&#239;            > 08 3A 37 EF 10 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000210EF36DE30, 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 0x00000210EF372990, 16 bytes long.
 Data: <&#224;97&#239;            > E0 39 37 EF 10 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000210EF3739E0, 992 bytes long.
 Data: < )7&#239;    0&#222;6&#239;    > 90 29 37 EF 10 02 00 00 30 DE 36 EF 10 02 00 00 
{92} normal block at 0x00000210EF36DCB0, 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 0x00000210EF366B30, 16 bytes long.
 Data: <0&#187;6&#239;            > 30 BB 36 EF 10 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000210EF36BB30, 40 bytes long.
 Data: <0k6&#239;    &#176;&#220;6&#239;    > 30 6B 36 EF 10 02 00 00 B0 DC 36 EF 10 02 00 00 
{69} normal block at 0x00000210EF366D60, 16 bytes long.
 Data: < &#234; &#187;&#246;           > 80 EA 0A BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000210EF3675D0, 16 bytes long.
 Data: <@&#233; &#187;&#246;           > 40 E9 0A BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000210EF366E50, 16 bytes long.
 Data: <&#248;W &#187;&#246;           > F8 57 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000210EF3674E0, 16 bytes long.
 Data: <&#216;W &#187;&#246;           > D8 57 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000210EF366A90, 16 bytes long.
 Data: <P  &#187;&#246;           > 50 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000210EF3673A0, 16 bytes long.
 Data: <0  &#187;&#246;           > 30 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000210EF366810, 16 bytes long.
 Data: <&#224;  &#187;&#246;           > E0 02 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000210EF367580, 16 bytes long.
 Data: <   &#187;&#246;           > 10 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000210EF3670D0, 16 bytes long.
 Data: <p  &#187;&#246;           > 70 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000210EF366900, 16 bytes long.
 Data: < &#192; &#187;&#246;           > 18 C0 05 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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