Task 38629973

Name MCL1_RE_A41_A12_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1_RE-3-6-RND0569_0
Workunit 31579355
Created 25 Apr 2026, 9:19:33 UTC
Sent 25 Apr 2026, 9:19:36 UTC
Report deadline 30 Apr 2026, 9:19:36 UTC
Received 25 Apr 2026, 12:57:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638067
Run time 3 hours 24 min 43 sec
CPU time 3 hours 21 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,125.50 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 553.63 MB
Peak swap size 12.60 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:33:10 (55600): wrapper (7.9.26016): starting
11:33:10 (55600): 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
11:33:11 (55600): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:33:11 (55600): 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
14:56:42 (55600): C:/Windows/system32/cmd.exe exited; CPU time 12096.656250
14:56:42 (55600): 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: 364119011 bytes.
Dumping objects ->
{3835630} normal block at 0x00000202C4FB9FC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835619} normal block at 0x00000202C4FBAA40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835608} normal block at 0x00000202C4FBA650, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835597} normal block at 0x00000202C4FBAB20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835586} normal block at 0x00000202C4FBACE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835555} normal block at 0x00000202C6D65320, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x00000202C6D7F720, 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) : {3835541} normal block at 0x00000202C4F8B670, 8 bytes long.
 Data: <  &#245;&#196;    > 00 00 F5 C4 02 02 00 00 
{3834759} normal block at 0x00000202C6D804E0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833985} normal block at 0x00000202C4F8B620, 8 bytes long.
 Data: <P&#235;&#199;&#198;    > 50 EB C7 C6 02 02 00 00 
..\zip\boinc_zip.cpp(122) : {324} normal block at 0x00000202C4F81C40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x00000202C4F82D20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{308} normal block at 0x00000202C4F97710, 16 bytes long.
 Data: <8|&#249;&#196;            > 38 7C F9 C4 02 02 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x00000202C4F96AE0, 16 bytes long.
 Data: < |&#249;&#196;            > 10 7C F9 C4 02 02 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x00000202C4F90BB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{305} normal block at 0x00000202C4F969F0, 16 bytes long.
 Data: <&#232;{&#249;&#196;            > E8 7B F9 C4 02 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x00000202C4F96A90, 16 bytes long.
 Data: <&#192;{&#249;&#196;            > C0 7B F9 C4 02 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x00000202C4F975D0, 16 bytes long.
 Data: < {&#249;&#196;            > 98 7B F9 C4 02 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000202C4F96D10, 16 bytes long.
 Data: <p{&#249;&#196;            > 70 7B F9 C4 02 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000202C4F91900, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{300} normal block at 0x00000202C4F96B80, 16 bytes long.
 Data: <(	&#248;&#196;            > 28 09 F8 C4 02 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000202C4F901F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{298} normal block at 0x00000202C4F97490, 16 bytes long.
 Data: < 	&#248;&#196;            > 00 09 F8 C4 02 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000202C4F96A40, 16 bytes long.
 Data: <&#216; &#248;&#196;            > D8 08 F8 C4 02 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000202C4F96CC0, 16 bytes long.
 Data: <&#176; &#248;&#196;            > B0 08 F8 C4 02 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000202C4F96DB0, 16 bytes long.
 Data: <  &#248;&#196;            > 88 08 F8 C4 02 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000202C4F97170, 16 bytes long.
 Data: <` &#248;&#196;            > 60 08 F8 C4 02 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000202C4F970D0, 16 bytes long.
 Data: <8 &#248;&#196;            > 38 08 F8 C4 02 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000202C4F90A30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{290} normal block at 0x00000202C4F97080, 16 bytes long.
 Data: <  &#248;&#196;            > 10 08 F8 C4 02 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000202C4F80810, 320 bytes long.
 Data: < p&#249;&#196;    0 &#249;&#196;    > 80 70 F9 C4 02 02 00 00 30 0A F9 C4 02 02 00 00 
{288} normal block at 0x00000202C4F96E50, 16 bytes long.
 Data: <P{&#249;&#196;            > 50 7B F9 C4 02 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000202C4F97030, 16 bytes long.
 Data: <({&#249;&#196;            > 28 7B F9 C4 02 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000202C4F90970, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{285} normal block at 0x00000202C4F969A0, 16 bytes long.
 Data: < {&#249;&#196;            > 00 7B F9 C4 02 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000202C4F902B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{283} normal block at 0x00000202C4F977B0, 16 bytes long.
 Data: <Hz&#249;&#196;            > 48 7A F9 C4 02 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000202C4F97300, 16 bytes long.
 Data: < z&#249;&#196;            > 20 7A F9 C4 02 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000202C4F96950, 16 bytes long.
 Data: <&#248;y&#249;&#196;            > F8 79 F9 C4 02 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000202C4F974E0, 16 bytes long.
 Data: <&#208;y&#249;&#196;            > D0 79 F9 C4 02 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000202C4F96B30, 16 bytes long.
 Data: <&#168;y&#249;&#196;            > A8 79 F9 C4 02 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000202C4F96FE0, 16 bytes long.
 Data: < y&#249;&#196;            > 80 79 F9 C4 02 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000202C4F97440, 16 bytes long.
 Data: <0 &#249;&#196;            > 30 14 F9 C4 02 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000202C4F91430, 40 bytes long.
 Data: <@t&#249;&#196;     S&#214;&#198;    > 40 74 F9 C4 02 02 00 00 20 53 D6 C6 02 02 00 00 
{274} normal block at 0x00000202C4F973F0, 16 bytes long.
 Data: <`y&#249;&#196;            > 60 79 F9 C4 02 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000202C4F978A0, 16 bytes long.
 Data: <8y&#249;&#196;            > 38 79 F9 C4 02 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000202C4F90B50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{271} normal block at 0x00000202C4F97350, 16 bytes long.
 Data: < y&#249;&#196;            > 10 79 F9 C4 02 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000202C4F97910, 992 bytes long.
 Data: <Ps&#249;&#196;    P &#249;&#196;    > 50 73 F9 C4 02 02 00 00 50 0B F9 C4 02 02 00 00 
{106} normal block at 0x00000202C4F90730, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{105} normal block at 0x00000202C4F8B580, 16 bytes long.
 Data: <&#208; &#249;&#196;            > D0 16 F9 C4 02 02 00 00 00 00 00 00 00 00 00 00 
{104} normal block at 0x00000202C4F916D0, 40 bytes long.
 Data: < &#181;&#248;&#196;    0 &#249;&#196;    > 80 B5 F8 C4 02 02 00 00 30 07 F9 C4 02 02 00 00 
{83} normal block at 0x00000202C4F8B850, 16 bytes long.
 Data: < &#234;$7&#246;           > 80 EA 24 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x00000202C4F8B940, 16 bytes long.
 Data: <@&#233;$7&#246;           > 40 E9 24 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x00000202C4F8B530, 16 bytes long.
 Data: <&#248;W!7&#246;           > F8 57 21 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x00000202C4F8C0C0, 16 bytes long.
 Data: <&#216;W!7&#246;           > D8 57 21 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x00000202C4F8BE40, 16 bytes long.
 Data: <P !7&#246;           > 50 04 21 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x00000202C4F8B4E0, 16 bytes long.
 Data: <0 !7&#246;           > 30 04 21 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x00000202C4F8B8F0, 16 bytes long.
 Data: <&#224; !7&#246;           > E0 02 21 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x00000202C4F8C070, 16 bytes long.
 Data: <  !7&#246;           > 10 04 21 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000202C4F8BAD0, 16 bytes long.
 Data: <p !7&#246;           > 70 04 21 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000202C4F8B440, 16 bytes long.
 Data: < &#192; 7&#246;           > 18 C0 1F 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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