Task 38602740

Name p38_A08_A06_r0_4-QUICO_ATM_GAFF2_NAGL_p38-5-6-RND9523_0
Workunit 31557096
Created 10 Apr 2026, 6:19:30 UTC
Sent 10 Apr 2026, 6:19:40 UTC
Report deadline 15 Apr 2026, 6:19:40 UTC
Received 10 Apr 2026, 13:02:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 603186
Run time 6 hours 37 min 51 sec
CPU time 4 hours 56 min 55 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 24,125.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 738.84 MB
Peak swap size 9.93 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:21:29 (1864): wrapper (7.9.26016): starting
08:21:29 (1864): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A06_0.pdb
QB_A08_A06_0.xml
QB_A08_A06.inpcrd
QB_A08_A06_input.yaml
QB_A08_A06.pdb
QB_A08_A06.prmtop
QB_A08_A06_sys.xml
run.bat
run.sh
08:21:35 (1864): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:21:35 (1864): 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\5\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\5\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
15:01:31 (1864): C:/Windows/system32/cmd.exe exited; CPU time 17815.734375
15:01:31 (1864): 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: 306188397 bytes.
Dumping objects ->
{3835246} normal block at 0x000002D1B7E75B50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x000002D1B7E75D10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x000002D1B7E75FB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835213} normal block at 0x000002D1B7E76020, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835202} normal block at 0x000002D1B7E75E60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835171} normal block at 0x000002D1B9CB4880, 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) : {3835158} normal block at 0x000002D1B7E6D700, 8 bytes long.
 Data: <  :&#184;&#209;   > 00 00 3A B8 D1 02 00 00 
{3833963} normal block at 0x000002D1B7E6D660, 8 bytes long.
 Data: <@G&#209;&#185;&#209;   > 40 47 D1 B9 D1 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002D1B7E60830, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002D1B7E62260, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000002D1B7E74810, 16 bytes long.
 Data: <&#200;e&#231;&#183;&#209;           > C8 65 E7 B7 D1 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002D1B7E74770, 16 bytes long.
 Data: <&#160;e&#231;&#183;&#209;           > A0 65 E7 B7 D1 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002D1B7E71690, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000002D1B7E749F0, 16 bytes long.
 Data: <xe&#231;&#183;&#209;           > 78 65 E7 B7 D1 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002D1B7E75530, 16 bytes long.
 Data: <Pe&#231;&#183;&#209;           > 50 65 E7 B7 D1 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002D1B7E75210, 16 bytes long.
 Data: <(e&#231;&#183;&#209;           > 28 65 E7 B7 D1 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002D1B7E75120, 16 bytes long.
 Data: < e&#231;&#183;&#209;           > 00 65 E7 B7 D1 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002D1B7E75D80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000002D1B7E751C0, 16 bytes long.
 Data: <h&#192;&#229;&#183;&#209;           > 68 C0 E5 B7 D1 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002D1B7E70E50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000002D1B7E75080, 16 bytes long.
 Data: <@&#192;&#229;&#183;&#209;           > 40 C0 E5 B7 D1 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002D1B7E753A0, 16 bytes long.
 Data: < &#192;&#229;&#183;&#209;           > 18 C0 E5 B7 D1 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002D1B7E75170, 16 bytes long.
 Data: <&#240;&#191;&#229;&#183;&#209;           > F0 BF E5 B7 D1 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002D1B7E749A0, 16 bytes long.
 Data: <&#200;&#191;&#229;&#183;&#209;           > C8 BF E5 B7 D1 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002D1B7E754E0, 16 bytes long.
 Data: <&#160;&#191;&#229;&#183;&#209;           > A0 BF E5 B7 D1 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002D1B7E75440, 16 bytes long.
 Data: <x&#191;&#229;&#183;&#209;           > 78 BF E5 B7 D1 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002D1B7E70EB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000002D1B7E752B0, 16 bytes long.
 Data: <P&#191;&#229;&#183;&#209;           > 50 BF E5 B7 D1 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002D1B7E5BF50, 320 bytes long.
 Data: <&#176;R&#231;&#183;&#209;   &#176; &#231;&#183;&#209;   > B0 52 E7 B7 D1 02 00 00 B0 0E E7 B7 D1 02 00 00 
{277} normal block at 0x000002D1B7E74EF0, 16 bytes long.
 Data: <&#224;d&#231;&#183;&#209;           > E0 64 E7 B7 D1 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002D1B7E75260, 16 bytes long.
 Data: <&#184;d&#231;&#183;&#209;           > B8 64 E7 B7 D1 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002D1B7E70C10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000002D1B7E755D0, 16 bytes long.
 Data: < d&#231;&#183;&#209;           > 90 64 E7 B7 D1 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002D1B7E71570, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000002D1B7E75030, 16 bytes long.
 Data: <&#216;c&#231;&#183;&#209;           > D8 63 E7 B7 D1 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002D1B7E750D0, 16 bytes long.
 Data: <&#176;c&#231;&#183;&#209;           > B0 63 E7 B7 D1 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002D1B7E753F0, 16 bytes long.
 Data: < c&#231;&#183;&#209;           > 88 63 E7 B7 D1 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002D1B7E74950, 16 bytes long.
 Data: <`c&#231;&#183;&#209;           > 60 63 E7 B7 D1 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002D1B7E746D0, 16 bytes long.
 Data: <8c&#231;&#183;&#209;           > 38 63 E7 B7 D1 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002D1B7E74FE0, 16 bytes long.
 Data: < c&#231;&#183;&#209;           > 10 63 E7 B7 D1 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002D1B7E74DB0, 16 bytes long.
 Data: <&#192;[&#231;&#183;&#209;           > C0 5B E7 B7 D1 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002D1B7E75BC0, 40 bytes long.
 Data: <&#176;M&#231;&#183;&#209;    H&#203;&#185;&#209;   > B0 4D E7 B7 D1 02 00 00 80 48 CB B9 D1 02 00 00 
{263} normal block at 0x000002D1B7E74F90, 16 bytes long.
 Data: <&#240;b&#231;&#183;&#209;           > F0 62 E7 B7 D1 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002D1B7E75350, 16 bytes long.
 Data: <&#200;b&#231;&#183;&#209;           > C8 62 E7 B7 D1 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002D1B7E71210, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000002D1B7E74720, 16 bytes long.
 Data: <&#160;b&#231;&#183;&#209;           > A0 62 E7 B7 D1 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002D1B7E762A0, 992 bytes long.
 Data: < G&#231;&#183;&#209;     &#231;&#183;&#209;   > 20 47 E7 B7 D1 02 00 00 10 12 E7 B7 D1 02 00 00 
{95} normal block at 0x000002D1B7E713F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002D1B7E6DB10, 16 bytes long.
 Data: < &#197;&#229;&#183;&#209;           > 90 C5 E5 B7 D1 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002D1B7E5C590, 40 bytes long.
 Data: < &#219;&#230;&#183;&#209;   &#240; &#231;&#183;&#209;   > 10 DB E6 B7 D1 02 00 00 F0 13 E7 B7 D1 02 00 00 
{72} normal block at 0x000002D1B7E6DDE0, 16 bytes long.
 Data: < &#234;&#204; &#246;           > 80 EA CC 1D F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002D1B7E6D110, 16 bytes long.
 Data: <@&#233;&#204; &#246;           > 40 E9 CC 1D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002D1B7E6D0C0, 16 bytes long.
 Data: <&#248;W&#201; &#246;           > F8 57 C9 1D F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002D1B7E6D250, 16 bytes long.
 Data: <&#216;W&#201; &#246;           > D8 57 C9 1D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002D1B7E6DCF0, 16 bytes long.
 Data: <P &#201; &#246;           > 50 04 C9 1D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002D1B7E6D890, 16 bytes long.
 Data: <0 &#201; &#246;           > 30 04 C9 1D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002D1B7E6D200, 16 bytes long.
 Data: <&#224; &#201; &#246;           > E0 02 C9 1D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002D1B7E6D1B0, 16 bytes long.
 Data: <  &#201; &#246;           > 10 04 C9 1D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002D1B7E6DBB0, 16 bytes long.
 Data: <p &#201; &#246;           > 70 04 C9 1D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002D1B7E6D9D0, 16 bytes long.
 Data: < &#192;&#199; &#246;           > 18 C0 C7 1D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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