Task 38600518

Name MCL1_A34_A04_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1-2-6-RND6522_0
Workunit 31555227
Created 9 Apr 2026, 4:16:32 UTC
Sent 9 Apr 2026, 4:17:11 UTC
Report deadline 14 Apr 2026, 4:17:11 UTC
Received 9 Apr 2026, 7:52:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628119
Run time 3 hours 22 min 4 sec
CPU time 3 hours 20 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,069.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 500.61 MB
Peak swap size 12.62 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:30:39 (11632): wrapper (7.9.26016): starting
23:30:39 (11632): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A04_0.pdb
QB_A34_A04_0.xml
QB_A34_A04.inpcrd
QB_A34_A04_input.yaml
QB_A34_A04.pdb
QB_A34_A04.prmtop
QB_A34_A04_sys.xml
run.bat
run.sh
23:30:40 (11632): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:30:40 (11632): 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
02:51:04 (11632): C:/Windows/system32/cmd.exe exited; CPU time 12011.031250
02:51:04 (11632): 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: 315115577 bytes.
Dumping objects ->
{3835486} normal block at 0x000001F5C1E0D490, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835475} normal block at 0x000001F5C1E0D6C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835464} normal block at 0x000001F5C1E0D500, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835453} normal block at 0x000001F5C00156E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835442} normal block at 0x000001F5C00157C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835411} normal block at 0x000001F5C1E56720, 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) : {3835398} normal block at 0x000001F5C000E5D0, 8 bytes long.
 Data: <  S&#192;&#245;   > 00 00 53 C0 F5 01 00 00 
{3833965} normal block at 0x000001F5C000E260, 8 bytes long.
 Data: < W&#235;&#193;&#245;   > 80 57 EB C1 F5 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001F5C0001580, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001F5C0002220, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001F5C00168E0, 16 bytes long.
 Data: <&#216;u &#192;&#245;           > D8 75 01 C0 F5 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F5C0016840, 16 bytes long.
 Data: <&#176;u &#192;&#245;           > B0 75 01 C0 F5 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F5C0010030, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001F5C00164D0, 16 bytes long.
 Data: < u &#192;&#245;           > 88 75 01 C0 F5 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F5C0016480, 16 bytes long.
 Data: <`u &#192;&#245;           > 60 75 01 C0 F5 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F5C0016ED0, 16 bytes long.
 Data: <8u &#192;&#245;           > 38 75 01 C0 F5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F5C0016CA0, 16 bytes long.
 Data: < u &#192;&#245;           > 10 75 01 C0 F5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F5C00158A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001F5C0016890, 16 bytes long.
 Data: <h  &#192;&#245;           > 68 1C 01 C0 F5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F5C00102D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001F5C00163E0, 16 bytes long.
 Data: <@  &#192;&#245;           > 40 1C 01 C0 F5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F5C00167F0, 16 bytes long.
 Data: <   &#192;&#245;           > 18 1C 01 C0 F5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F5C0017010, 16 bytes long.
 Data: <&#240;  &#192;&#245;           > F0 1B 01 C0 F5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F5C0016B10, 16 bytes long.
 Data: <&#200;  &#192;&#245;           > C8 1B 01 C0 F5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F5C0016D90, 16 bytes long.
 Data: <&#160;  &#192;&#245;           > A0 1B 01 C0 F5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F5C0016390, 16 bytes long.
 Data: <x  &#192;&#245;           > 78 1B 01 C0 F5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F5C0010930, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001F5C0016FC0, 16 bytes long.
 Data: <P  &#192;&#245;           > 50 1B 01 C0 F5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F5C0011B50, 320 bytes long.
 Data: <&#192;o &#192;&#245;   0	 &#192;&#245;   > C0 6F 01 C0 F5 01 00 00 30 09 01 C0 F5 01 00 00 
{278} normal block at 0x000001F5C00162F0, 16 bytes long.
 Data: <&#240;t &#192;&#245;           > F0 74 01 C0 F5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F5C0016340, 16 bytes long.
 Data: <&#200;t &#192;&#245;           > C8 74 01 C0 F5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F5C0010630, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001F5C0016430, 16 bytes long.
 Data: <&#160;t &#192;&#245;           > A0 74 01 C0 F5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F5C00106F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001F5C00167A0, 16 bytes long.
 Data: <&#232;s &#192;&#245;           > E8 73 01 C0 F5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F5C0016750, 16 bytes long.
 Data: <&#192;s &#192;&#245;           > C0 73 01 C0 F5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F5C0016700, 16 bytes long.
 Data: < s &#192;&#245;           > 98 73 01 C0 F5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F5C0017100, 16 bytes long.
 Data: <ps &#192;&#245;           > 70 73 01 C0 F5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F5C0017240, 16 bytes long.
 Data: <Hs &#192;&#245;           > 48 73 01 C0 F5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F5C0016E30, 16 bytes long.
 Data: < s &#192;&#245;           > 20 73 01 C0 F5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F5C00171A0, 16 bytes long.
 Data: <&#208;Z &#192;&#245;           > D0 5A 01 C0 F5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F5C0015AD0, 40 bytes long.
 Data: <&#160;q &#192;&#245;    g&#229;&#193;&#245;   > A0 71 01 C0 F5 01 00 00 20 67 E5 C1 F5 01 00 00 
{264} normal block at 0x000001F5C0016DE0, 16 bytes long.
 Data: < s &#192;&#245;           > 00 73 01 C0 F5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F5C0016D40, 16 bytes long.
 Data: <&#216;r &#192;&#245;           > D8 72 01 C0 F5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F5C000FFD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001F5C0016F70, 16 bytes long.
 Data: <&#176;r &#192;&#245;           > B0 72 01 C0 F5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F5C00172B0, 992 bytes long.
 Data: <po &#192;&#245;   &#208;&#255; &#192;&#245;   > 70 6F 01 C0 F5 01 00 00 D0 FF 00 C0 F5 01 00 00 
{96} normal block at 0x000001F5C0010510, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001F5C000E350, 16 bytes long.
 Data: < \ &#192;&#245;           > 20 5C 01 C0 F5 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001F5C0015C20, 40 bytes long.
 Data: <P&#227; &#192;&#245;      &#192;&#245;   > 50 E3 00 C0 F5 01 00 00 10 05 01 C0 F5 01 00 00 
{73} normal block at 0x000001F5C000DC70, 16 bytes long.
 Data: < &#234;&#166; &#247;           > 80 EA A6 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001F5C000DC20, 16 bytes long.
 Data: <@&#233;&#166; &#247;           > 40 E9 A6 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F5C000DE00, 16 bytes long.
 Data: <&#248;W&#163; &#247;           > F8 57 A3 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F5C000DDB0, 16 bytes long.
 Data: <&#216;W&#163; &#247;           > D8 57 A3 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F5C000DD60, 16 bytes long.
 Data: <P &#163; &#247;           > 50 04 A3 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F5C000E0D0, 16 bytes long.
 Data: <0 &#163; &#247;           > 30 04 A3 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F5C000E080, 16 bytes long.
 Data: <&#224; &#163; &#247;           > E0 02 A3 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F5C000DA90, 16 bytes long.
 Data: <  &#163; &#247;           > 10 04 A3 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F5C000E030, 16 bytes long.
 Data: <p &#163; &#247;           > 70 04 A3 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F5C000DBD0, 16 bytes long.
 Data: < &#192;&#161; &#247;           > 18 C0 A1 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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