Task 38628298

Name MCL1_RE_A06_A28_r0_5-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-1-6-RND3102_0
Workunit 31577965
Created 24 Apr 2026, 17:32:14 UTC
Sent 24 Apr 2026, 17:32:24 UTC
Report deadline 29 Apr 2026, 17:32:24 UTC
Received 24 Apr 2026, 21:58:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629115
Run time 3 hours 29 min 50 sec
CPU time 3 hours 13 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,744.41 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 498.18 MB
Peak swap size 2.02 GB
Peak disk usage 4.05 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:28:49 (15352): wrapper (7.9.26016): starting
03:28:49 (15352): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A28_0.pdb
QB_A06_A28_0.xml
QB_A06_A28.inpcrd
QB_A06_A28_input.yaml
QB_A06_A28.pdb
QB_A06_A28.prmtop
QB_A06_A28_sys.xml
run.bat
run.sh
03:28:50 (15352): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:28:50 (15352): 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
06:57:48 (15352): C:/Windows/system32/cmd.exe exited; CPU time 11639.921875
06:57:48 (15352): 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: 191659075 bytes.
Dumping objects ->
{3835552} normal block at 0x0000018606306B10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835541} normal block at 0x00000186043A5380, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835530} normal block at 0x00000186043A5930, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835519} normal block at 0x00000186043A52A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835508} normal block at 0x00000186043A5770, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835477} normal block at 0x00000186062B7C20, 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) : {3835464} normal block at 0x000001860439DBA0, 8 bytes long.
 Data: <  4     > 00 00 34 04 86 01 00 00 
{3834073} normal block at 0x000001860439DA10, 8 bytes long.
 Data: < &#223;8     > 10 DF 38 04 86 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000018604390FE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000186043923D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x00000186043A6520, 16 bytes long.
 Data: <&#216;r:             > D8 72 3A 04 86 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000186043A6390, 16 bytes long.
 Data: <&#176;r:             > B0 72 3A 04 86 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000186043A0730, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x00000186043A6340, 16 bytes long.
 Data: < r:             > 88 72 3A 04 86 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000186043A6160, 16 bytes long.
 Data: <`r:             > 60 72 3A 04 86 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000186043A60C0, 16 bytes long.
 Data: <8r:             > 38 72 3A 04 86 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000186043A6C00, 16 bytes long.
 Data: < r:             > 10 72 3A 04 86 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000186043A54D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x00000186043A6070, 16 bytes long.
 Data: <  9             > 88 1D 39 04 86 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000186043A09D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x00000186043A6020, 16 bytes long.
 Data: <` 9             > 60 1D 39 04 86 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000186043A5EE0, 16 bytes long.
 Data: <8 9             > 38 1D 39 04 86 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000186043A5FD0, 16 bytes long.
 Data: <  9             > 10 1D 39 04 86 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000186043A67A0, 16 bytes long.
 Data: <  9             > E8 1C 39 04 86 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000186043A5E90, 16 bytes long.
 Data: <&#192; 9             > C0 1C 39 04 86 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000186043A6D90, 16 bytes long.
 Data: <  9             > 98 1C 39 04 86 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000186043A0910, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x00000186043A67F0, 16 bytes long.
 Data: <p 9             > 70 1C 39 04 86 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018604391C70, 320 bytes long.
 Data: < g:      	:     > F0 67 3A 04 86 01 00 00 10 09 3A 04 86 01 00 00 
{280} normal block at 0x00000186043A65C0, 16 bytes long.
 Data: < q:             > F0 71 3A 04 86 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000186043A6480, 16 bytes long.
 Data: <&#200;q:             > C8 71 3A 04 86 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001860439FD10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x00000186043A62F0, 16 bytes long.
 Data: < q:             > A0 71 3A 04 86 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001860439FCB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x00000186043A64D0, 16 bytes long.
 Data: < p:             > E8 70 3A 04 86 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000186043A5F80, 16 bytes long.
 Data: <&#192;p:             > C0 70 3A 04 86 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000186043A6B10, 16 bytes long.
 Data: < p:             > 98 70 3A 04 86 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000186043A6700, 16 bytes long.
 Data: <pp:             > 70 70 3A 04 86 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000186043A68E0, 16 bytes long.
 Data: <Hp:             > 48 70 3A 04 86 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000186043A6250, 16 bytes long.
 Data: < p:             > 20 70 3A 04 86 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000186043A5E40, 16 bytes long.
 Data: <0R:             > 30 52 3A 04 86 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000186043A5230, 40 bytes long.
 Data: <@^:      |+     > 40 5E 3A 04 86 01 00 00 20 7C 2B 06 86 01 00 00 
{266} normal block at 0x00000186043A6200, 16 bytes long.
 Data: < p:             > 00 70 3A 04 86 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000186043A5F30, 16 bytes long.
 Data: <&#216;o:             > D8 6F 3A 04 86 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000186043A0430, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x00000186043A6D40, 16 bytes long.
 Data: <&#176;o:             > B0 6F 3A 04 86 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000186043A6FB0, 992 bytes long.
 Data: <@m:     0 :     > 40 6D 3A 04 86 01 00 00 30 04 3A 04 86 01 00 00 
{98} normal block at 0x00000186043A03D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000001860439DB50, 16 bytes long.
 Data: < &#218;8             > E0 DA 38 04 86 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001860438DAE0, 40 bytes long.
 Data: <P&#219;9     &#208; :     > 50 DB 39 04 86 01 00 00 D0 03 3A 04 86 01 00 00 
{73} normal block at 0x000001860439DE20, 16 bytes long.
 Data: <  T&#164;            > 80 EA 54 A4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001860439E730, 16 bytes long.
 Data: <@ T&#164;            > 40 E9 54 A4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001860439DA60, 16 bytes long.
 Data: < WQ&#164;            > F8 57 51 A4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001860439DDD0, 16 bytes long.
 Data: <&#216;WQ&#164;            > D8 57 51 A4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001860439DB00, 16 bytes long.
 Data: <P Q&#164;            > 50 04 51 A4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001860439DFB0, 16 bytes long.
 Data: <0 Q&#164;            > 30 04 51 A4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001860439D830, 16 bytes long.
 Data: <  Q&#164;            > E0 02 51 A4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001860439E140, 16 bytes long.
 Data: <  Q&#164;            > 10 04 51 A4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001860439D8D0, 16 bytes long.
 Data: <p Q&#164;            > 70 04 51 A4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001860439DD80, 16 bytes long.
 Data: < &#192;O&#164;            > 18 C0 4F A4 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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