Task 38627791

Name MCL1_RE_A42_A22_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1_RE-1-6-RND1985_0
Workunit 31577599
Created 24 Apr 2026, 13:20:15 UTC
Sent 24 Apr 2026, 13:20:22 UTC
Report deadline 29 Apr 2026, 13:20:22 UTC
Received 24 Apr 2026, 15:05:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651969
Run time 1 hours 45 min 35 sec
CPU time 1 hours 45 min 41 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 56,286.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 521.49 MB
Peak swap size 12.72 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:22:53 (48376): wrapper (7.9.26016): starting
15:22:53 (48376): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A42_A22_0.pdb
QB_A42_A22_0.xml
QB_A42_A22.inpcrd
QB_A42_A22_input.yaml
QB_A42_A22.pdb
QB_A42_A22.prmtop
QB_A42_A22_sys.xml
run.bat
run.sh
15:22:54 (48376): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:22:54 (48376): 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\4\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\4\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
17:05:33 (48376): C:/Windows/system32/cmd.exe exited; CPU time 6341.796875
17:05:33 (48376): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 102224126 bytes.
Dumping objects ->
{3835562} normal block at 0x000001520DEC8B20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835551} normal block at 0x000001520DEC96F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835540} normal block at 0x000001520DEC9060, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835529} normal block at 0x000001520DEC8B90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835518} normal block at 0x000001520C170200, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835487} normal block at 0x000001520DE75F80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835476} normal block at 0x000001520DE8D280, 85 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) : {3835473} normal block at 0x000001520C16CF70, 8 bytes long.
 Data: <  &#191; R   > 00 00 BF 0D 52 01 00 00 
{3834694} normal block at 0x000001520DE8D1E0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x000001520C16D9C0, 8 bytes long.
 Data: <&#208;}&#236; R   > D0 7D EC 0D 52 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001520C1614C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001520C15EC30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001520C175F30, 16 bytes long.
 Data: < r  R           > 18 72 17 0C 52 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001520C176250, 16 bytes long.
 Data: <&#240;q  R           > F0 71 17 0C 52 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001520C170DF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001520C176570, 16 bytes long.
 Data: <&#200;q  R           > C8 71 17 0C 52 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001520C176E30, 16 bytes long.
 Data: <&#160;q  R           > A0 71 17 0C 52 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001520C176D40, 16 bytes long.
 Data: <xq  R           > 78 71 17 0C 52 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001520C176700, 16 bytes long.
 Data: <Pq  R           > 50 71 17 0C 52 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001520C1700B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001520C175F80, 16 bytes long.
 Data: <&#248;&#247;  R           > F8 F7 15 0C 52 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001520C1716F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001520C176340, 16 bytes long.
 Data: <&#208;&#247;  R           > D0 F7 15 0C 52 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001520C176660, 16 bytes long.
 Data: <&#168;&#247;  R           > A8 F7 15 0C 52 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001520C176B60, 16 bytes long.
 Data: < &#247;  R           > 80 F7 15 0C 52 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001520C1766B0, 16 bytes long.
 Data: <X&#247;  R           > 58 F7 15 0C 52 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001520C176CF0, 16 bytes long.
 Data: <0&#247;  R           > 30 F7 15 0C 52 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001520C176C50, 16 bytes long.
 Data: < &#247;  R           > 08 F7 15 0C 52 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001520C171870, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001520C176840, 16 bytes long.
 Data: <&#224;&#246;  R           > E0 F6 15 0C 52 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001520C15F6E0, 320 bytes long.
 Data: <@h  R   p   R   > 40 68 17 0C 52 01 00 00 70 18 17 0C 52 01 00 00 
{279} normal block at 0x000001520C176890, 16 bytes long.
 Data: <0q  R           > 30 71 17 0C 52 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001520C1762A0, 16 bytes long.
 Data: < q  R           > 08 71 17 0C 52 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001520C171630, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001520C176A70, 16 bytes long.
 Data: <&#224;p  R           > E0 70 17 0C 52 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001520C1715D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001520C176A20, 16 bytes long.
 Data: <(p  R           > 28 70 17 0C 52 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001520C176CA0, 16 bytes long.
 Data: < p  R           > 00 70 17 0C 52 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001520C176610, 16 bytes long.
 Data: <&#216;o  R           > D8 6F 17 0C 52 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001520C176C00, 16 bytes long.
 Data: <&#176;o  R           > B0 6F 17 0C 52 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001520C176B10, 16 bytes long.
 Data: < o  R           > 88 6F 17 0C 52 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001520C1769D0, 16 bytes long.
 Data: <`o  R           > 60 6F 17 0C 52 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001520C176070, 16 bytes long.
 Data: <&#224;   R           > E0 02 17 0C 52 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001520C1702E0, 40 bytes long.
 Data: <p`  R    _&#231; R   > 70 60 17 0C 52 01 00 00 80 5F E7 0D 52 01 00 00 
{265} normal block at 0x000001520C176AC0, 16 bytes long.
 Data: <@o  R           > 40 6F 17 0C 52 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001520C176980, 16 bytes long.
 Data: < o  R           > 18 6F 17 0C 52 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001520C1717B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001520C176BB0, 16 bytes long.
 Data: <&#240;n  R           > F0 6E 17 0C 52 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001520C176EF0, 992 bytes long.
 Data: <&#176;k  R   &#176;   R   > B0 6B 17 0C 52 01 00 00 B0 17 17 0C 52 01 00 00 
{97} normal block at 0x000001520C1714B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001520C16D6F0, 16 bytes long.
 Data: <    R           > 10 05 17 0C 52 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001520C170510, 40 bytes long.
 Data: <&#240;&#214;  R   &#176;   R   > F0 D6 16 0C 52 01 00 00 B0 14 17 0C 52 01 00 00 
{74} normal block at 0x000001520C16DAB0, 16 bytes long.
 Data: < &#234;`&#222;&#247;           > 80 EA 60 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001520C16D060, 16 bytes long.
 Data: <@&#233;`&#222;&#247;           > 40 E9 60 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001520C16DDD0, 16 bytes long.
 Data: <&#248;W]&#222;&#247;           > F8 57 5D DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001520C16D8D0, 16 bytes long.
 Data: <&#216;W]&#222;&#247;           > D8 57 5D DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001520C16DCE0, 16 bytes long.
 Data: <P ]&#222;&#247;           > 50 04 5D DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001520C16DC40, 16 bytes long.
 Data: <0 ]&#222;&#247;           > 30 04 5D DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001520C16D650, 16 bytes long.
 Data: <&#224; ]&#222;&#247;           > E0 02 5D DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001520C16D600, 16 bytes long.
 Data: <  ]&#222;&#247;           > 10 04 5D DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001520C16DC90, 16 bytes long.
 Data: <p ]&#222;&#247;           > 70 04 5D DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001520C16D970, 16 bytes long.
 Data: < &#192;[&#222;&#247;           > 18 C0 5B DE F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra