Task 38626554

Name MCL1_RE_A41_A12_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1_RE-0-6-RND0569_0
Workunit 31576650
Created 24 Apr 2026, 9:18:38 UTC
Sent 24 Apr 2026, 9:22:49 UTC
Report deadline 29 Apr 2026, 9:22:49 UTC
Received 24 Apr 2026, 15:21:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629717
Run time 2 hours 1 min 3 sec
CPU time 1 hours 49 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 28,392.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 529.10 MB
Peak swap size 12.74 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
08:21:04 (206764): wrapper (7.9.26016): starting
08:21:04 (206764): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A12_0.pdb
QB_A41_A12_0.xml
QB_A41_A12.inpcrd
QB_A41_A12_input.yaml
QB_A41_A12.pdb
QB_A41_A12.prmtop
QB_A41_A12_sys.xml
run.bat
run.sh
08:21:05 (206764): Library/usr/bin/tar.exe exited; CPU time 0.062500
08:21:05 (206764): 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\25\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\25\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
10:21:07 (206764): C:/Windows/system32/cmd.exe exited; CPU time 6552.796875
10:21:07 (206764): 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: 185491837 bytes.
Dumping objects ->
{3835311} normal block at 0x00000207CF78C330, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x00000207CF78C100, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835289} normal block at 0x00000207CF78CC60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835278} normal block at 0x00000207CF78C720, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835267} normal block at 0x00000207CF78C950, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835236} normal block at 0x00000207CF72ED30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x00000207CF790BD0, 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) : {3835222} normal block at 0x00000207CDADDC50, 8 bytes long.
 Data: <  &#169;&#205;    > 00 00 A9 CD 07 02 00 00 
{3834575} normal block at 0x00000207CF790650, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x00000207CDADD7A0, 8 bytes long.
 Data: < h &#207;    > 80 68 80 CF 07 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000207CDAD13C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000207CDAD1DF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000207CDAE7B90, 16 bytes long.
 Data: <&#200;&#137;&#174;&#205;            > C8 89 AE CD 07 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000207CDAE7C80, 16 bytes long.
 Data: <&#160;&#137;&#174;&#205;            > A0 89 AE CD 07 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000207CDADFA90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000207CDAE8130, 16 bytes long.
 Data: <x&#137;&#174;&#205;            > 78 89 AE CD 07 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000207CDAE7AA0, 16 bytes long.
 Data: <P&#137;&#174;&#205;            > 50 89 AE CD 07 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000207CDAE79B0, 16 bytes long.
 Data: <(&#137;&#174;&#205;            > 28 89 AE CD 07 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000207CDAE7870, 16 bytes long.
 Data: < &#137;&#174;&#205;            > 00 89 AE CD 07 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000207CDAE4EF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000207CDAE7820, 16 bytes long.
 Data: <h&#250;&#172;&#205;            > 68 FA AC CD 07 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000207CDADFF70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000207CDAE7D20, 16 bytes long.
 Data: <@&#250;&#172;&#205;            > 40 FA AC CD 07 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000207CDAE77D0, 16 bytes long.
 Data: < &#250;&#172;&#205;            > 18 FA AC CD 07 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000207CDAE84F0, 16 bytes long.
 Data: <&#240;&#249;&#172;&#205;            > F0 F9 AC CD 07 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000207CDAE7A50, 16 bytes long.
 Data: <&#200;&#249;&#172;&#205;            > C8 F9 AC CD 07 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000207CDAE7C30, 16 bytes long.
 Data: <&#160;&#249;&#172;&#205;            > A0 F9 AC CD 07 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000207CDAE80E0, 16 bytes long.
 Data: <x&#249;&#172;&#205;            > 78 F9 AC CD 07 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000207CDAE05D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000207CDAE8590, 16 bytes long.
 Data: <P&#249;&#172;&#205;            > 50 F9 AC CD 07 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000207CDACF950, 320 bytes long.
 Data: < &#133;&#174;&#205;    &#208; &#174;&#205;    > 90 85 AE CD 07 02 00 00 D0 05 AE CD 07 02 00 00 
{276} normal block at 0x00000207CDAE7960, 16 bytes long.
 Data: <&#224; &#174;&#205;            > E0 88 AE CD 07 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000207CDAE8270, 16 bytes long.
 Data: <&#184; &#174;&#205;            > B8 88 AE CD 07 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000207CDAE0390, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000207CDAE7DC0, 16 bytes long.
 Data: <  &#174;&#205;            > 90 88 AE CD 07 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000207CDADF9D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000207CDAE81D0, 16 bytes long.
 Data: <&#216;&#135;&#174;&#205;            > D8 87 AE CD 07 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000207CDAE7D70, 16 bytes long.
 Data: <&#176;&#135;&#174;&#205;            > B0 87 AE CD 07 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000207CDAE7730, 16 bytes long.
 Data: < &#135;&#174;&#205;            > 88 87 AE CD 07 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000207CDAE8180, 16 bytes long.
 Data: <`&#135;&#174;&#205;            > 60 87 AE CD 07 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000207CDAE7780, 16 bytes long.
 Data: <8&#135;&#174;&#205;            > 38 87 AE CD 07 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000207CDAE8630, 16 bytes long.
 Data: < &#135;&#174;&#205;            > 10 87 AE CD 07 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000207CDAE7B40, 16 bytes long.
 Data: < Q&#174;&#205;            > 20 51 AE CD 07 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000207CDAE5120, 40 bytes long.
 Data: <@{&#174;&#205;    0&#237;r&#207;    > 40 7B AE CD 07 02 00 00 30 ED 72 CF 07 02 00 00 
{262} normal block at 0x00000207CDAE7AF0, 16 bytes long.
 Data: <&#240;&#134;&#174;&#205;            > F0 86 AE CD 07 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000207CDAE8450, 16 bytes long.
 Data: <&#200;&#134;&#174;&#205;            > C8 86 AE CD 07 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000207CDADF910, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000207CDAE7910, 16 bytes long.
 Data: <&#160;&#134;&#174;&#205;            > A0 86 AE CD 07 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000207CDAE86A0, 992 bytes long.
 Data: < y&#174;&#205;     &#249;&#173;&#205;    > 10 79 AE CD 07 02 00 00 10 F9 AD CD 07 02 00 00 
{94} normal block at 0x00000207CDADF790, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000207CDADDBB0, 16 bytes long.
 Data: < U&#174;&#205;            > 10 55 AE CD 07 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000207CDAE5510, 40 bytes long.
 Data: <&#176;&#219;&#173;&#205;     &#247;&#173;&#205;    > B0 DB AD CD 07 02 00 00 90 F7 AD CD 07 02 00 00 
{71} normal block at 0x00000207CDADD610, 16 bytes long.
 Data: < &#234;V&#243;&#246;           > 80 EA 56 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000207CDADE240, 16 bytes long.
 Data: <@&#233;V&#243;&#246;           > 40 E9 56 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000207CDADDB10, 16 bytes long.
 Data: <&#248;WS&#243;&#246;           > F8 57 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000207CDADD930, 16 bytes long.
 Data: <&#216;WS&#243;&#246;           > D8 57 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000207CDADD5C0, 16 bytes long.
 Data: <P S&#243;&#246;           > 50 04 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000207CDADE1A0, 16 bytes long.
 Data: <0 S&#243;&#246;           > 30 04 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000207CDADE150, 16 bytes long.
 Data: <&#224; S&#243;&#246;           > E0 02 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000207CDADD660, 16 bytes long.
 Data: <  S&#243;&#246;           > 10 04 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000207CDADD840, 16 bytes long.
 Data: <p S&#243;&#246;           > 70 04 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000207CDADDD40, 16 bytes long.
 Data: < &#192;Q&#243;&#246;           > 18 C0 51 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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