Task 38638270

Name MCL1_RE_A13_A27_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1_RE-5-6-RND3980_0
Workunit 31586100
Created 30 Apr 2026, 3:50:09 UTC
Sent 30 Apr 2026, 3:50:14 UTC
Report deadline 5 May 2026, 3:50:14 UTC
Received 1 May 2026, 6:05:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610880
Run time 9 hours 55 min 50 sec
CPU time 9 hours 49 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,879.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 461.27 MB
Peak swap size 12.47 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
22:10:52 (24804): wrapper (7.9.26016): starting
22:10:52 (24804): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A27_0.pdb
QB_A13_A27_0.xml
QB_A13_A27.inpcrd
QB_A13_A27_input.yaml
QB_A13_A27.pdb
QB_A13_A27.prmtop
QB_A13_A27_sys.xml
run.bat
run.sh
22:10:54 (24804): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:10:54 (24804): 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 'E:\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 'E:\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
08:05:20 (24804): C:/Windows/system32/cmd.exe exited; CPU time 35347.250000
08:05:20 (24804): called boinc_finish(0)
0 bytes in 0 Free Blocks.
376 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: 494167555 bytes.
Dumping objects ->
{3835314} normal block at 0x0000021385154A10, 48 bytes long.
 Data: <PATH=E:\BOINC\sl> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835303} normal block at 0x0000021386FFF650, 32 bytes long.
 Data: <HOME=E:\BOINC\sl> 48 4F 4D 45 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835292} normal block at 0x0000021387000670, 32 bytes long.
 Data: <TMP=E:\BOINC\slo> 54 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835281} normal block at 0x0000021386FFF890, 32 bytes long.
 Data: <TEMP=E:\BOINC\sl> 54 45 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835270} normal block at 0x0000021387000430, 32 bytes long.
 Data: <TMPDIR=E:\BOINC\> 54 4D 50 44 49 52 3D 45 3A 5C 42 4F 49 4E 43 5C 
{3835239} normal block at 0x0000021385154E00, 48 bytes long.
 Data: <PATH=E:\BOINC\sl> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835228} normal block at 0x0000021386FCC480, 100 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) : {3835225} normal block at 0x000002138514D6B0, 8 bytes long.
 Data: <  q&#133;    > 00 00 71 85 13 02 00 00 
{3834578} normal block at 0x0000021386FCCA20, 100 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000002138514D890, 8 bytes long.
 Data: <&#240;&#174; &#135;    > F0 AE 00 87 13 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000213851413C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021385141EC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000021385155FE0, 16 bytes long.
 Data: <(h &#133;            > 28 68 15 85 13 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021385155630, 16 bytes long.
 Data: < h &#133;            > 00 68 15 85 13 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021385150F40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000021385156170, 16 bytes long.
 Data: <&#216;g &#133;            > D8 67 15 85 13 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021385155F40, 16 bytes long.
 Data: <&#176;g &#133;            > B0 67 15 85 13 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021385155BD0, 16 bytes long.
 Data: < g &#133;            > 88 67 15 85 13 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000213851562B0, 16 bytes long.
 Data: <`g &#133;            > 60 67 15 85 13 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021385154700, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000021385156120, 16 bytes long.
 Data: <(&#197; &#133;            > 28 C5 13 85 13 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021385150700, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000021385155C20, 16 bytes long.
 Data: < &#197; &#133;            > 00 C5 13 85 13 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000213851563F0, 16 bytes long.
 Data: <&#216;&#196; &#133;            > D8 C4 13 85 13 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021385156350, 16 bytes long.
 Data: <&#176;&#196; &#133;            > B0 C4 13 85 13 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000213851560D0, 16 bytes long.
 Data: < &#196; &#133;            > 88 C4 13 85 13 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021385155A90, 16 bytes long.
 Data: <`&#196; &#133;            > 60 C4 13 85 13 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021385155A40, 16 bytes long.
 Data: <8&#196; &#133;            > 38 C4 13 85 13 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021385150AC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000021385155E50, 16 bytes long.
 Data: < &#196; &#133;            > 10 C4 13 85 13 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002138513C410, 320 bytes long.
 Data: <P^ &#133;    &#192;  &#133;    > 50 5E 15 85 13 02 00 00 C0 0A 15 85 13 02 00 00 
{274} normal block at 0x0000021385155B80, 16 bytes long.
 Data: <@g &#133;            > 40 67 15 85 13 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000213851557C0, 16 bytes long.
 Data: < g &#133;            > 18 67 15 85 13 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000213851514E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000021385156300, 16 bytes long.
 Data: <&#240;f &#133;            > F0 66 15 85 13 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021385150C40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000021385155EA0, 16 bytes long.
 Data: <8f &#133;            > 38 66 15 85 13 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021385155EF0, 16 bytes long.
 Data: < f &#133;            > 10 66 15 85 13 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021385155770, 16 bytes long.
 Data: <&#232;e &#133;            > E8 65 15 85 13 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021385155E00, 16 bytes long.
 Data: <&#192;e &#133;            > C0 65 15 85 13 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021385156080, 16 bytes long.
 Data: < e &#133;            > 98 65 15 85 13 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021385155B30, 16 bytes long.
 Data: <pe &#133;            > 70 65 15 85 13 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000213851556D0, 16 bytes long.
 Data: <0I &#133;            > 30 49 15 85 13 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021385154930, 40 bytes long.
 Data: <&#208;V &#133;     N &#133;    > D0 56 15 85 13 02 00 00 00 4E 15 85 13 02 00 00 
{260} normal block at 0x0000021385155F90, 16 bytes long.
 Data: <Pe &#133;            > 50 65 15 85 13 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000213851555E0, 16 bytes long.
 Data: <(e &#133;            > 28 65 15 85 13 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021385150EE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000213851559A0, 16 bytes long.
 Data: < e &#133;            > 00 65 15 85 13 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021385156500, 992 bytes long.
 Data: <&#160;Y &#133;    &#224;  &#133;    > A0 59 15 85 13 02 00 00 E0 0E 15 85 13 02 00 00 
{92} normal block at 0x0000021385150E20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002138514DD90, 16 bytes long.
 Data: <   &#133;            > 00 06 15 85 13 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000021385150600, 40 bytes long.
 Data: < &#221; &#133;       &#133;    > 90 DD 14 85 13 02 00 00 20 0E 15 85 13 02 00 00 
{69} normal block at 0x000002138514D3E0, 16 bytes long.
 Data: < &#234;&#232;;&#247;           > 80 EA E8 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002138514D390, 16 bytes long.
 Data: <@&#233;&#232;;&#247;           > 40 E9 E8 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002138514D2A0, 16 bytes long.
 Data: <&#248;W&#229;;&#247;           > F8 57 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002138514D840, 16 bytes long.
 Data: <&#216;W&#229;;&#247;           > D8 57 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002138514D430, 16 bytes long.
 Data: <P &#229;;&#247;           > 50 04 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002138514D250, 16 bytes long.
 Data: <0 &#229;;&#247;           > 30 04 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002138514DCF0, 16 bytes long.
 Data: <&#224; &#229;;&#247;           > E0 02 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002138514DC50, 16 bytes long.
 Data: <  &#229;;&#247;           > 10 04 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002138514D0C0, 16 bytes long.
 Data: <p &#229;;&#247;           > 70 04 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002138514D200, 16 bytes long.
 Data: < &#192;&#227;;&#247;           > 18 C0 E3 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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