Task 38614925

Name MCL1_A26_A40_r0_5-QUICO_ATM_OpenFF_MCL1-2-6-RND5758_0
Workunit 31567254
Created 17 Apr 2026, 14:06:51 UTC
Sent 17 Apr 2026, 14:06:58 UTC
Report deadline 22 Apr 2026, 14:06:58 UTC
Received 17 Apr 2026, 17:02:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643666
Run time 1 hours 58 min 45 sec
CPU time 1 hours 54 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,248.68 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 533.76 MB
Peak swap size 12.69 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
17:03:59 (22948): wrapper (7.9.26016): starting
17:03:59 (22948): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A40_0.pdb
QB_A26_A40_0.xml
QB_A26_A40.inpcrd
QB_A26_A40_input.yaml
QB_A26_A40.pdb
QB_A26_A40.prmtop
QB_A26_A40_sys.xml
run.bat
run.sh
17:04:00 (22948): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:04:00 (22948): 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 'D:\BOINC\slots\8\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 'D:\BOINC\slots\8\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
19:02:08 (22948): C:/Windows/system32/cmd.exe exited; CPU time 6841.812500
19:02:08 (22948): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 91496093 bytes.
Dumping objects ->
{3835573} normal block at 0x000001651B8648A0, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835562} normal block at 0x000001651D5B4030, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835551} normal block at 0x000001651D5B3B50, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835540} normal block at 0x000001651D5B4B70, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835529} normal block at 0x000001651D5B3AF0, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835498} normal block at 0x000001651B8647C0, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835487} normal block at 0x000001651B85B520, 200 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) : {3835484} normal block at 0x000001651B85FDD0, 8 bytes long.
 Data: <    e   > 00 00 7F 1B 65 01 00 00 
{3834707} normal block at 0x000001651B85ADB0, 200 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 0x000001651B85F790, 8 bytes long.
 Data: <@&#234;G e   > 40 EA 47 1D 65 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001651B8521F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001651B84EBF0, 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 0x000001651B8653E0, 16 bytes long.
 Data: <&#168;c&#134; e           > A8 63 86 1B 65 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001651B865D40, 16 bytes long.
 Data: < c&#134; e           > 80 63 86 1B 65 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001651B860590, 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 0x000001651B8651B0, 16 bytes long.
 Data: <Xc&#134; e           > 58 63 86 1B 65 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001651B8652F0, 16 bytes long.
 Data: <0c&#134; e           > 30 63 86 1B 65 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001651B865110, 16 bytes long.
 Data: < c&#134; e           > 08 63 86 1B 65 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001651B8650C0, 16 bytes long.
 Data: <&#224;b&#134; e           > E0 62 86 1B 65 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001651B864980, 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 0x000001651B865DE0, 16 bytes long.
 Data: <&#248; &#133; e           > F8 12 85 1B 65 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001651B860170, 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 0x000001651B865AC0, 16 bytes long.
 Data: <&#208; &#133; e           > D0 12 85 1B 65 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001651B865430, 16 bytes long.
 Data: <&#168; &#133; e           > A8 12 85 1B 65 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001651B8656B0, 16 bytes long.
 Data: <  &#133; e           > 80 12 85 1B 65 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001651B865C00, 16 bytes long.
 Data: <X &#133; e           > 58 12 85 1B 65 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001651B866010, 16 bytes long.
 Data: <0 &#133; e           > 30 12 85 1B 65 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001651B865F20, 16 bytes long.
 Data: <  &#133; e           > 08 12 85 1B 65 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001651B860B90, 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 0x000001651B865CA0, 16 bytes long.
 Data: <&#224; &#133; e           > E0 11 85 1B 65 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001651B8511E0, 320 bytes long.
 Data: <&#160;\&#134; e     &#134; e   > A0 5C 86 1B 65 01 00 00 90 0B 86 1B 65 01 00 00 
{274} normal block at 0x000001651B8659D0, 16 bytes long.
 Data: <&#192;b&#134; e           > C0 62 86 1B 65 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001651B865BB0, 16 bytes long.
 Data: < b&#134; e           > 98 62 86 1B 65 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001651B860710, 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 0x000001651B865610, 16 bytes long.
 Data: <pb&#134; e           > 70 62 86 1B 65 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001651B860C50, 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 0x000001651B865480, 16 bytes long.
 Data: <&#184;a&#134; e           > B8 61 86 1B 65 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001651B865FC0, 16 bytes long.
 Data: < a&#134; e           > 90 61 86 1B 65 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001651B865980, 16 bytes long.
 Data: <ha&#134; e           > 68 61 86 1B 65 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001651B865B10, 16 bytes long.
 Data: <@a&#134; e           > 40 61 86 1B 65 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001651B865390, 16 bytes long.
 Data: < a&#134; e           > 18 61 86 1B 65 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001651B865250, 16 bytes long.
 Data: <&#240;`&#134; e           > F0 60 86 1B 65 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001651B8657A0, 16 bytes long.
 Data: <&#176;K&#134; e           > B0 4B 86 1B 65 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001651B864BB0, 40 bytes long.
 Data: <&#160;W&#134; e   &#192;G&#134; e   > A0 57 86 1B 65 01 00 00 C0 47 86 1B 65 01 00 00 
{260} normal block at 0x000001651B865520, 16 bytes long.
 Data: <&#208;`&#134; e           > D0 60 86 1B 65 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001651B865200, 16 bytes long.
 Data: <&#168;`&#134; e           > A8 60 86 1B 65 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001651B860B30, 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 0x000001651B865F70, 16 bytes long.
 Data: < `&#134; e           > 80 60 86 1B 65 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001651B866080, 992 bytes long.
 Data: <p_&#134; e   0 &#134; e   > 70 5F 86 1B 65 01 00 00 30 0B 86 1B 65 01 00 00 
{92} normal block at 0x000001651B861010, 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 0x000001651B85F880, 16 bytes long.
 Data: <`&#252;&#132; e           > 60 FC 84 1B 65 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001651B84FC60, 40 bytes long.
 Data: < &#248;&#133; e     &#134; e   > 80 F8 85 1B 65 01 00 00 10 10 86 1B 65 01 00 00 
{69} normal block at 0x000001651B860000, 16 bytes long.
 Data: < &#234; &#232;&#247;           > 80 EA 13 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001651B85F560, 16 bytes long.
 Data: <@&#233; &#232;&#247;           > 40 E9 13 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001651B85F420, 16 bytes long.
 Data: <&#248;W &#232;&#247;           > F8 57 10 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001651B85FC40, 16 bytes long.
 Data: <&#216;W &#232;&#247;           > D8 57 10 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001651B85F330, 16 bytes long.
 Data: <P  &#232;&#247;           > 50 04 10 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001651B85F2E0, 16 bytes long.
 Data: <0  &#232;&#247;           > 30 04 10 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001651B85FA60, 16 bytes long.
 Data: <&#224;  &#232;&#247;           > E0 02 10 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001651B85FAB0, 16 bytes long.
 Data: <   &#232;&#247;           > 10 04 10 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001651B85FF10, 16 bytes long.
 Data: <p  &#232;&#247;           > 70 04 10 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001651B85FEC0, 16 bytes long.
 Data: < &#192; &#232;&#247;           > 18 C0 0E E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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