Task 38598588

Name MCL1_A02_A14_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1-1-6-RND8640_1
Workunit 31553707
Created 8 Apr 2026, 10:30:33 UTC
Sent 8 Apr 2026, 10:30:42 UTC
Report deadline 13 Apr 2026, 10:30:42 UTC
Received 8 Apr 2026, 22:20:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648946
Run time 11 hours 50 min 14 sec
CPU time 19 hours 3 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,877.61 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 509.73 MB
Peak swap size 5.07 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:54:12 (31228): wrapper (7.9.26016): starting
13:54:12 (31228): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A14_0.pdb
QB_A02_A14_0.xml
QB_A02_A14.inpcrd
QB_A02_A14_input.yaml
QB_A02_A14.pdb
QB_A02_A14.prmtop
QB_A02_A14_sys.xml
run.bat
run.sh
13:54:14 (31228): Library/usr/bin/tar.exe exited; CPU time 60668.156250
13:54:14 (31228): 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\10\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\10\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
16:09:33 (31228): C:/Windows/system32/cmd.exe exited; CPU time 7938.796875
16:09:33 (31228): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 168677747 bytes.
Dumping objects ->
{3835311} normal block at 0x0000022BF35056F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x0000022BF35051B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835289} normal block at 0x0000022BF3505680, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835278} normal block at 0x0000022BF35055A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835267} normal block at 0x0000022BF3505530, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835236} normal block at 0x0000022BF52B6090, 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) : {3835223} normal block at 0x0000022BF34FD5D0, 8 bytes long.
 Data: <  &#160;&#243;+   > 00 00 A0 F3 2B 02 00 00 
{3833959} normal block at 0x0000022BF34FD350, 8 bytes long.
 Data: <&#240;&#216;N&#243;+   > F0 D8 4E F3 2B 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000022BF34F1050, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022BF34F1E10, 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 0x0000022BF3505CA0, 16 bytes long.
 Data: <&#200;kP&#243;+           > C8 6B 50 F3 2B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022BF35061F0, 16 bytes long.
 Data: <&#160;kP&#243;+           > A0 6B 50 F3 2B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022BF3501AE0, 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 0x0000022BF3506290, 16 bytes long.
 Data: <xkP&#243;+           > 78 6B 50 F3 2B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022BF3505AC0, 16 bytes long.
 Data: <PkP&#243;+           > 50 6B 50 F3 2B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022BF3506830, 16 bytes long.
 Data: <(kP&#243;+           > 28 6B 50 F3 2B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022BF3506100, 16 bytes long.
 Data: < kP&#243;+           > 00 6B 50 F3 2B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022BF35050D0, 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 0x0000022BF3506150, 16 bytes long.
 Data: <&#248;*O&#243;+           > F8 2A 4F F3 2B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022BF35011E0, 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 0x0000022BF3505930, 16 bytes long.
 Data: <&#208;*O&#243;+           > D0 2A 4F F3 2B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022BF3505D40, 16 bytes long.
 Data: <&#168;*O&#243;+           > A8 2A 4F F3 2B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022BF35067E0, 16 bytes long.
 Data: < *O&#243;+           > 80 2A 4F F3 2B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022BF3506650, 16 bytes long.
 Data: <X*O&#243;+           > 58 2A 4F F3 2B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022BF3506060, 16 bytes long.
 Data: <0*O&#243;+           > 30 2A 4F F3 2B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022BF3506740, 16 bytes long.
 Data: < *O&#243;+           > 08 2A 4F F3 2B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022BF3501600, 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 0x0000022BF3506420, 16 bytes long.
 Data: <&#224;)O&#243;+           > E0 29 4F F3 2B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022BF34F29E0, 320 bytes long.
 Data: < dP&#243;+     P&#243;+   > 20 64 50 F3 2B 02 00 00 00 16 50 F3 2B 02 00 00 
{275} normal block at 0x0000022BF3506560, 16 bytes long.
 Data: <&#224;jP&#243;+           > E0 6A 50 F3 2B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022BF3505C50, 16 bytes long.
 Data: <&#184;jP&#243;+           > B8 6A 50 F3 2B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022BF35013C0, 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 0x0000022BF35066F0, 16 bytes long.
 Data: < jP&#243;+           > 90 6A 50 F3 2B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022BF3501480, 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 0x0000022BF3506510, 16 bytes long.
 Data: <&#216;iP&#243;+           > D8 69 50 F3 2B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022BF3506600, 16 bytes long.
 Data: <&#176;iP&#243;+           > B0 69 50 F3 2B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022BF3505E80, 16 bytes long.
 Data: < iP&#243;+           > 88 69 50 F3 2B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022BF3505BB0, 16 bytes long.
 Data: <`iP&#243;+           > 60 69 50 F3 2B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022BF3505C00, 16 bytes long.
 Data: <8iP&#243;+           > 38 69 50 F3 2B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022BF3505CF0, 16 bytes long.
 Data: < iP&#243;+           > 10 69 50 F3 2B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022BF3506010, 16 bytes long.
 Data: < RP&#243;+           > 20 52 50 F3 2B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022BF3505220, 40 bytes long.
 Data: < `P&#243;+    `+&#245;+   > 10 60 50 F3 2B 02 00 00 90 60 2B F5 2B 02 00 00 
{261} normal block at 0x0000022BF3506240, 16 bytes long.
 Data: <&#240;hP&#243;+           > F0 68 50 F3 2B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022BF35061A0, 16 bytes long.
 Data: <&#200;hP&#243;+           > C8 68 50 F3 2B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022BF3501240, 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 0x0000022BF3505A70, 16 bytes long.
 Data: <&#160;hP&#243;+           > A0 68 50 F3 2B 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000022BF35068A0, 992 bytes long.
 Data: <pZP&#243;+   @ P&#243;+   > 70 5A 50 F3 2B 02 00 00 40 12 50 F3 2B 02 00 00 
{93} normal block at 0x0000022BF3501420, 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 0x0000022BF34FE160, 16 bytes long.
 Data: <@ O&#243;+           > 40 05 4F F3 2B 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000022BF34F0540, 40 bytes long.
 Data: <`&#225;O&#243;+     P&#243;+   > 60 E1 4F F3 2B 02 00 00 20 14 50 F3 2B 02 00 00 
{70} normal block at 0x0000022BF34FD530, 16 bytes long.
 Data: < &#234;&#132;6&#247;           > 80 EA 84 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022BF34FD670, 16 bytes long.
 Data: <@&#233;&#132;6&#247;           > 40 E9 84 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022BF34FE020, 16 bytes long.
 Data: <&#248;W 6&#247;           > F8 57 81 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022BF34FD2B0, 16 bytes long.
 Data: <&#216;W 6&#247;           > D8 57 81 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022BF34FD7B0, 16 bytes long.
 Data: <P  6&#247;           > 50 04 81 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022BF34FD990, 16 bytes long.
 Data: <0  6&#247;           > 30 04 81 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022BF34FDDA0, 16 bytes long.
 Data: <&#224;  6&#247;           > E0 02 81 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022BF34FE200, 16 bytes long.
 Data: <   6&#247;           > 10 04 81 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022BF34FDE90, 16 bytes long.
 Data: <p  6&#247;           > 70 04 81 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022BF34FDEE0, 16 bytes long.
 Data: < &#192; 6&#247;           > 18 C0 7F 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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