Task 38609342

Name MCL1_A26_A08_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1-1-6-RND6093_1
Workunit 31556671
Created 14 Apr 2026, 23:02:20 UTC
Sent 14 Apr 2026, 23:02:42 UTC
Report deadline 19 Apr 2026, 23:02:42 UTC
Received 15 Apr 2026, 0:44:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650482
Run time 1 hours 41 min 5 sec
CPU time 1 hours 41 min 5 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 62,982.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 529.96 MB
Peak swap size 13.02 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
01:05:08 (10184): wrapper (7.9.26016): starting
01:05:08 (10184): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
01:05:09 (10184): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:05:09 (10184): 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\1\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\1\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
02:44:26 (10184): C:/Windows/system32/cmd.exe exited; CPU time 6065.109375
02:44:26 (10184): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 86881313 bytes.
Dumping objects ->
{3835629} normal block at 0x00000284F3C566B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835618} normal block at 0x00000284F3C56870, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835607} normal block at 0x00000284F3C56250, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835596} normal block at 0x00000284F3C56640, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835585} normal block at 0x00000284F3C56800, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835554} normal block at 0x00000284F5997230, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835543} normal block at 0x00000284F59AE970, 102 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) : {3835540} normal block at 0x00000284F3C4D350, 8 bytes long.
 Data: <  &#189;&#243;&#132;   > 00 00 BD F3 84 02 00 00 
{3834716} normal block at 0x00000284F59AE340, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x00000284F3C4D300, 8 bytes long.
 Data: < &#234;&#210;&#243;&#132;   > 80 EA D2 F3 84 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000284F3C41150, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000284F3C41AF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x00000284F3C54E90, 16 bytes long.
 Data: <(`&#197;&#243;&#132;           > 28 60 C5 F3 84 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000284F3C54DA0, 16 bytes long.
 Data: < `&#197;&#243;&#132;           > 00 60 C5 F3 84 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000284F3C50B40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x00000284F3C54CB0, 16 bytes long.
 Data: <&#216;_&#197;&#243;&#132;           > D8 5F C5 F3 84 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000284F3C54E40, 16 bytes long.
 Data: <&#176;_&#197;&#243;&#132;           > B0 5F C5 F3 84 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000284F3C55480, 16 bytes long.
 Data: < _&#197;&#243;&#132;           > 88 5F C5 F3 84 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000284F3C54D50, 16 bytes long.
 Data: <`_&#197;&#243;&#132;           > 60 5F C5 F3 84 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000284F3C561E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x00000284F3C54C60, 16 bytes long.
 Data: <&#216;&#251;&#195;&#243;&#132;           > D8 FB C3 F3 84 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000284F3C51140, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x00000284F3C54AD0, 16 bytes long.
 Data: <&#176;&#251;&#195;&#243;&#132;           > B0 FB C3 F3 84 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000284F3C54D00, 16 bytes long.
 Data: < &#251;&#195;&#243;&#132;           > 88 FB C3 F3 84 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000284F3C554D0, 16 bytes long.
 Data: <`&#251;&#195;&#243;&#132;           > 60 FB C3 F3 84 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000284F3C557A0, 16 bytes long.
 Data: <8&#251;&#195;&#243;&#132;           > 38 FB C3 F3 84 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000284F3C55890, 16 bytes long.
 Data: < &#251;&#195;&#243;&#132;           > 10 FB C3 F3 84 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000284F3C55200, 16 bytes long.
 Data: <&#232;&#250;&#195;&#243;&#132;           > E8 FA C3 F3 84 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000284F3C50720, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x00000284F3C55520, 16 bytes long.
 Data: <&#192;&#250;&#195;&#243;&#132;           > C0 FA C3 F3 84 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000284F3C3FAC0, 320 bytes long.
 Data: < U&#197;&#243;&#132;     &#197;&#243;&#132;   > 20 55 C5 F3 84 02 00 00 20 07 C5 F3 84 02 00 00 
{273} normal block at 0x00000284F3C551B0, 16 bytes long.
 Data: <@_&#197;&#243;&#132;           > 40 5F C5 F3 84 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000284F3C54EE0, 16 bytes long.
 Data: < _&#197;&#243;&#132;           > 18 5F C5 F3 84 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000284F3C50AE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x00000284F3C55430, 16 bytes long.
 Data: <&#240;^&#197;&#243;&#132;           > F0 5E C5 F3 84 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000284F3C50600, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x00000284F3C55750, 16 bytes long.
 Data: <8^&#197;&#243;&#132;           > 38 5E C5 F3 84 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000284F3C55160, 16 bytes long.
 Data: < ^&#197;&#243;&#132;           > 10 5E C5 F3 84 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000284F3C54B70, 16 bytes long.
 Data: <&#232;]&#197;&#243;&#132;           > E8 5D C5 F3 84 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000284F3C54B20, 16 bytes long.
 Data: <&#192;]&#197;&#243;&#132;           > C0 5D C5 F3 84 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000284F3C55700, 16 bytes long.
 Data: < ]&#197;&#243;&#132;           > 98 5D C5 F3 84 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000284F3C553E0, 16 bytes long.
 Data: <p]&#197;&#243;&#132;           > 70 5D C5 F3 84 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000284F3C55840, 16 bytes long.
 Data: <&#208;&#199;&#195;&#243;&#132;           > D0 C7 C3 F3 84 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000284F3C3C7D0, 40 bytes long.
 Data: <@X&#197;&#243;&#132;   0r &#245;&#132;   > 40 58 C5 F3 84 02 00 00 30 72 99 F5 84 02 00 00 
{259} normal block at 0x00000284F3C55390, 16 bytes long.
 Data: <P]&#197;&#243;&#132;           > 50 5D C5 F3 84 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000284F3C55250, 16 bytes long.
 Data: <(]&#197;&#243;&#132;           > 28 5D C5 F3 84 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000284F3C50960, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x00000284F3C55070, 16 bytes long.
 Data: < ]&#197;&#243;&#132;           > 00 5D C5 F3 84 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000284F3C55D00, 992 bytes long.
 Data: <pP&#197;&#243;&#132;   `	&#197;&#243;&#132;   > 70 50 C5 F3 84 02 00 00 60 09 C5 F3 84 02 00 00 
{91} normal block at 0x00000284F3C50FC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x00000284F3C4D4E0, 16 bytes long.
 Data: <p&#178;&#195;&#243;&#132;           > 70 B2 C3 F3 84 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000284F3C3B270, 40 bytes long.
 Data: <&#224;&#212;&#196;&#243;&#132;   &#192; &#197;&#243;&#132;   > E0 D4 C4 F3 84 02 00 00 C0 0F C5 F3 84 02 00 00 
{68} normal block at 0x00000284F3C4D710, 16 bytes long.
 Data: < &#234;lg&#246;           > 80 EA 6C 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000284F3C4D490, 16 bytes long.
 Data: <@&#233;lg&#246;           > 40 E9 6C 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000284F3C4D170, 16 bytes long.
 Data: <&#248;Wig&#246;           > F8 57 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000284F3C4D990, 16 bytes long.
 Data: <&#216;Wig&#246;           > D8 57 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000284F3C4D6C0, 16 bytes long.
 Data: <P ig&#246;           > 50 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000284F3C4D080, 16 bytes long.
 Data: <0 ig&#246;           > 30 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000284F3C4D030, 16 bytes long.
 Data: <&#224; ig&#246;           > E0 02 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000284F3C4D120, 16 bytes long.
 Data: <  ig&#246;           > 10 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000284F3C4D8F0, 16 bytes long.
 Data: <p ig&#246;           > 70 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000284F3C4CF40, 16 bytes long.
 Data: < &#192;gg&#246;           > 18 C0 67 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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