Task 38603742

Name MCL1_A13_A22_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1-4-6-RND0585_0
Workunit 31557964
Created 11 Apr 2026, 2:09:56 UTC
Sent 11 Apr 2026, 2:10:04 UTC
Report deadline 16 Apr 2026, 2:10:04 UTC
Received 11 Apr 2026, 4:14:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638290
Run time 1 hours 59 min 57 sec
CPU time 1 hours 57 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 52,232.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 494.92 MB
Peak swap size 12.68 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
22:14:33 (24420): wrapper (7.9.26016): starting
22:14:33 (24420): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A22_0.pdb
QB_A13_A22_0.xml
QB_A13_A22.inpcrd
QB_A13_A22_input.yaml
QB_A13_A22.pdb
QB_A13_A22.prmtop
QB_A13_A22_sys.xml
run.bat
run.sh
22:14:34 (24420): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:14:34 (24420): 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\32\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\32\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
00:13:40 (24420): C:/Windows/system32/cmd.exe exited; CPU time 7055.171875
00:13:40 (24420): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 132494583 bytes.
Dumping objects ->
{3835270} normal block at 0x0000016435F98CF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x00000164341846A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x0000016434184630, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835237} normal block at 0x0000016434184780, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x0000016434184D30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835195} normal block at 0x0000016435F46720, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x0000016435FA3ED0, 140 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) : {3835181} normal block at 0x000001643417DB10, 8 bytes long.
 Data: <   4d   > 00 00 11 34 64 01 00 00 
{3834563} normal block at 0x0000016435FA3D30, 140 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 0x000001643417D9D0, 8 bytes long.
 Data: <&#160;x&#249;5d   > A0 78 F9 35 64 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000016434170F00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000164341721C0, 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 0x0000016434185AB0, 16 bytes long.
 Data: <(e 4d           > 28 65 18 34 64 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000016434185A60, 16 bytes long.
 Data: < e 4d           > 00 65 18 34 64 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000016434180710, 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 0x00000164341858D0, 16 bytes long.
 Data: <&#216;d 4d           > D8 64 18 34 64 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000016434186000, 16 bytes long.
 Data: <&#176;d 4d           > B0 64 18 34 64 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000016434185880, 16 bytes long.
 Data: < d 4d           > 88 64 18 34 64 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000016434185420, 16 bytes long.
 Data: <`d 4d           > 60 64 18 34 64 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000164341847F0, 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 0x0000016434185830, 16 bytes long.
 Data: <h  4d           > 68 16 17 34 64 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000016434180890, 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 0x00000164341857E0, 16 bytes long.
 Data: <@  4d           > 40 16 17 34 64 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000016434185A10, 16 bytes long.
 Data: <   4d           > 18 16 17 34 64 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000164341853D0, 16 bytes long.
 Data: <&#240;  4d           > F0 15 17 34 64 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000016434185D80, 16 bytes long.
 Data: <&#200;  4d           > C8 15 17 34 64 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000016434185740, 16 bytes long.
 Data: <&#160;  4d           > A0 15 17 34 64 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000016434185F10, 16 bytes long.
 Data: <x  4d           > 78 15 17 34 64 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000016434180A70, 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 0x0000016434185E20, 16 bytes long.
 Data: <P  4d           > 50 15 17 34 64 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016434171550, 320 bytes long.
 Data: < ^ 4d   p  4d   > 20 5E 18 34 64 01 00 00 70 0A 18 34 64 01 00 00 
{274} normal block at 0x0000016434185F60, 16 bytes long.
 Data: <@d 4d           > 40 64 18 34 64 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000016434185CE0, 16 bytes long.
 Data: < d 4d           > 18 64 18 34 64 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000016434180AD0, 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 0x0000016434185240, 16 bytes long.
 Data: <&#240;c 4d           > F0 63 18 34 64 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000016434181610, 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 0x0000016434185790, 16 bytes long.
 Data: <8c 4d           > 38 63 18 34 64 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016434185380, 16 bytes long.
 Data: < c 4d           > 10 63 18 34 64 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000016434186190, 16 bytes long.
 Data: <&#232;b 4d           > E8 62 18 34 64 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016434185FB0, 16 bytes long.
 Data: <&#192;b 4d           > C0 62 18 34 64 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000164341859C0, 16 bytes long.
 Data: < b 4d           > 98 62 18 34 64 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000016434185BA0, 16 bytes long.
 Data: <pb 4d           > 70 62 18 34 64 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000016434186140, 16 bytes long.
 Data: < J 4d           > 90 4A 18 34 64 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000016434184A90, 40 bytes long.
 Data: <@a 4d    g&#244;5d   > 40 61 18 34 64 01 00 00 20 67 F4 35 64 01 00 00 
{260} normal block at 0x00000164341856A0, 16 bytes long.
 Data: <Pb 4d           > 50 62 18 34 64 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000164341856F0, 16 bytes long.
 Data: <(b 4d           > 28 62 18 34 64 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000016434180D10, 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 0x0000016434185650, 16 bytes long.
 Data: < b 4d           > 00 62 18 34 64 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000016434186200, 992 bytes long.
 Data: <PV 4d      4d   > 50 56 18 34 64 01 00 00 10 0D 18 34 64 01 00 00 
{92} normal block at 0x0000016434180CB0, 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 0x000001643417D160, 16 bytes long.
 Data: <@  4d           > 40 06 18 34 64 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000016434180640, 40 bytes long.
 Data: <`&#209; 4d   &#176;  4d   > 60 D1 17 34 64 01 00 00 B0 0C 18 34 64 01 00 00 
{69} normal block at 0x000001643417DC50, 16 bytes long.
 Data: < &#234; &#229;&#247;           > 80 EA 1C E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001643417D070, 16 bytes long.
 Data: <@&#233; &#229;&#247;           > 40 E9 1C E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001643417D6B0, 16 bytes long.
 Data: <&#248;W &#229;&#247;           > F8 57 19 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001643417DA20, 16 bytes long.
 Data: <&#216;W &#229;&#247;           > D8 57 19 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001643417CF80, 16 bytes long.
 Data: <P  &#229;&#247;           > 50 04 19 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001643417CF30, 16 bytes long.
 Data: <0  &#229;&#247;           > 30 04 19 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001643417D4D0, 16 bytes long.
 Data: <&#224;  &#229;&#247;           > E0 02 19 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001643417D430, 16 bytes long.
 Data: <   &#229;&#247;           > 10 04 19 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001643417D3E0, 16 bytes long.
 Data: <p  &#229;&#247;           > 70 04 19 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001643417DAC0, 16 bytes long.
 Data: < &#192; &#229;&#247;           > 18 C0 17 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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