Task 38599700

Name MCL1_A30_A15_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1-1-6-RND4112_1
Workunit 31554551
Created 8 Apr 2026, 20:18:29 UTC
Sent 8 Apr 2026, 20:18:42 UTC
Report deadline 13 Apr 2026, 20:18:42 UTC
Received 8 Apr 2026, 23:54:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638123
Run time 3 hours 26 min 30 sec
CPU time 3 hours 14 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,621.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 482.86 MB
Peak swap size 9.56 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:28:54 (56460): wrapper (7.9.26016): starting
16:28:54 (56460): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A15_0.pdb
QB_A30_A15_0.xml
QB_A30_A15.inpcrd
QB_A30_A15_input.yaml
QB_A30_A15.pdb
QB_A30_A15.prmtop
QB_A30_A15_sys.xml
run.bat
run.sh
16:28:55 (56460): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:28:55 (56460): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
19:53:45 (56460): C:/Windows/system32/cmd.exe exited; CPU time 11659.781250
19:53:45 (56460): 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: 410175833 bytes.
Dumping objects ->
{3835488} normal block at 0x000002C4078B83F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835477} normal block at 0x000002C4078B8150, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835466} normal block at 0x000002C4078B7CF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835455} normal block at 0x000002C405BB4D50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835444} normal block at 0x000002C405BB4CE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835413} normal block at 0x000002C4078C4CD0, 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) : {3835400} normal block at 0x000002C405BAD160, 8 bytes long.
 Data: <  &#179; &#196;   > 00 00 B3 05 C4 02 00 00 
{3833959} normal block at 0x000002C405BAD110, 8 bytes long.
 Data: <0H&#146; &#196;   > 30 48 92 07 C4 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002C405BA1240, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002C405BA19A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000002C405BB5CB0, 16 bytes long.
 Data: <xg&#187; &#196;           > 78 67 BB 05 C4 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002C405BB61B0, 16 bytes long.
 Data: <Pg&#187; &#196;           > 50 67 BB 05 C4 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002C405BB1620, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000002C405BB5C10, 16 bytes long.
 Data: <(g&#187; &#196;           > 28 67 BB 05 C4 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002C405BB5670, 16 bytes long.
 Data: < g&#187; &#196;           > 00 67 BB 05 C4 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002C405BB6340, 16 bytes long.
 Data: <&#216;f&#187; &#196;           > D8 66 BB 05 C4 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002C405BB6110, 16 bytes long.
 Data: <&#176;f&#187; &#196;           > B0 66 BB 05 C4 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002C405BB4DC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000002C405BB62A0, 16 bytes long.
 Data: <&#184;&#183;&#185; &#196;           > B8 B7 B9 05 C4 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002C405BB0AE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000002C405BB5A80, 16 bytes long.
 Data: < &#183;&#185; &#196;           > 90 B7 B9 05 C4 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002C405BB6160, 16 bytes long.
 Data: <h&#183;&#185; &#196;           > 68 B7 B9 05 C4 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002C405BB55D0, 16 bytes long.
 Data: <@&#183;&#185; &#196;           > 40 B7 B9 05 C4 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002C405BB6020, 16 bytes long.
 Data: < &#183;&#185; &#196;           > 18 B7 B9 05 C4 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002C405BB5F80, 16 bytes long.
 Data: <&#240;&#182;&#185; &#196;           > F0 B6 B9 05 C4 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002C405BB6070, 16 bytes long.
 Data: <&#200;&#182;&#185; &#196;           > C8 B6 B9 05 C4 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002C405BB0EA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000002C405BB5760, 16 bytes long.
 Data: <&#160;&#182;&#185; &#196;           > A0 B6 B9 05 C4 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002C405B9B6A0, 320 bytes long.
 Data: <`W&#187; &#196;   &#160; &#187; &#196;   > 60 57 BB 05 C4 02 00 00 A0 0E BB 05 C4 02 00 00 
{275} normal block at 0x000002C405BB5F30, 16 bytes long.
 Data: < f&#187; &#196;           > 90 66 BB 05 C4 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002C405BB54E0, 16 bytes long.
 Data: <hf&#187; &#196;           > 68 66 BB 05 C4 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002C405BB0F00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000002C405BB60C0, 16 bytes long.
 Data: <@f&#187; &#196;           > 40 66 BB 05 C4 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002C405BB1260, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000002C405BB5E90, 16 bytes long.
 Data: < e&#187; &#196;           > 88 65 BB 05 C4 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002C405BB5B20, 16 bytes long.
 Data: <`e&#187; &#196;           > 60 65 BB 05 C4 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002C405BB5E40, 16 bytes long.
 Data: <8e&#187; &#196;           > 38 65 BB 05 C4 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002C405BB5D50, 16 bytes long.
 Data: < e&#187; &#196;           > 10 65 BB 05 C4 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002C405BB57B0, 16 bytes long.
 Data: <&#232;d&#187; &#196;           > E8 64 BB 05 C4 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002C405BB5EE0, 16 bytes long.
 Data: <&#192;d&#187; &#196;           > C0 64 BB 05 C4 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002C405BB5DA0, 16 bytes long.
 Data: <@J&#187; &#196;           > 40 4A BB 05 C4 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002C405BB4A40, 40 bytes long.
 Data: <&#160;]&#187; &#196;   &#208;L&#140; &#196;   > A0 5D BB 05 C4 02 00 00 D0 4C 8C 07 C4 02 00 00 
{261} normal block at 0x000002C405BB5940, 16 bytes long.
 Data: <&#160;d&#187; &#196;           > A0 64 BB 05 C4 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002C405BB5850, 16 bytes long.
 Data: <xd&#187; &#196;           > 78 64 BB 05 C4 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002C405BB11A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000002C405BB5C60, 16 bytes long.
 Data: <Pd&#187; &#196;           > 50 64 BB 05 C4 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002C405BB6450, 992 bytes long.
 Data: <`\&#187; &#196;   &#160; &#187; &#196;   > 60 5C BB 05 C4 02 00 00 A0 11 BB 05 C4 02 00 00 
{93} normal block at 0x000002C405BB15C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002C405BADD40, 16 bytes long.
 Data: < K&#187; &#196;           > 20 4B BB 05 C4 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002C405BB4B20, 40 bytes long.
 Data: <@&#221;&#186; &#196;   &#192; &#187; &#196;   > 40 DD BA 05 C4 02 00 00 C0 15 BB 05 C4 02 00 00 
{70} normal block at 0x000002C405BAD8E0, 16 bytes long.
 Data: < &#234;}&#207;&#247;           > 80 EA 7D CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002C405BAD4D0, 16 bytes long.
 Data: <@&#233;}&#207;&#247;           > 40 E9 7D CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002C405BAD840, 16 bytes long.
 Data: <&#248;Wz&#207;&#247;           > F8 57 7A CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002C405BADFC0, 16 bytes long.
 Data: <&#216;Wz&#207;&#247;           > D8 57 7A CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002C405BAD570, 16 bytes long.
 Data: <P z&#207;&#247;           > 50 04 7A CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002C405BADF20, 16 bytes long.
 Data: <0 z&#207;&#247;           > 30 04 7A CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002C405BAD480, 16 bytes long.
 Data: <&#224; z&#207;&#247;           > E0 02 7A CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002C405BAD0C0, 16 bytes long.
 Data: <  z&#207;&#247;           > 10 04 7A CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002C405BAE010, 16 bytes long.
 Data: <p z&#207;&#247;           > 70 04 7A CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002C405BADC50, 16 bytes long.
 Data: < &#192;x&#207;&#247;           > 18 C0 78 CF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra