Task 38610259

Name p38_A08_A06_r0_2-QUICO_ATM_GAFF2_NAGL_p38-4-6-RND0307_0
Workunit 31563194
Created 15 Apr 2026, 8:07:54 UTC
Sent 15 Apr 2026, 8:08:00 UTC
Report deadline 20 Apr 2026, 8:08:00 UTC
Received 16 Apr 2026, 2:02:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651921
Run time 4 hours 45 min 41 sec
CPU time 4 hours 45 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,189.48 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 753.46 MB
Peak swap size 13.05 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
23:16:45 (19492): wrapper (7.9.26016): starting
23:16:45 (19492): 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
23:16:46 (19492): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:16:46 (19492): 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:\Boinc\005\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:\Boinc\005\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
04:01:48 (19492): C:/Windows/system32/cmd.exe exited; CPU time 17115.359375
04:01:48 (19492): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 540802545 bytes.
Dumping objects ->
{3835538} normal block at 0x0000017211FF45D0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835527} normal block at 0x0000017213CB0620, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835516} normal block at 0x0000017213CB03E0, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835505} normal block at 0x0000017213CB0320, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835494} normal block at 0x0000017213CAF720, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835463} normal block at 0x0000017211FF4A30, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835452} normal block at 0x000001721204BD60, 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) : {3835449} normal block at 0x0000017211FED530, 8 bytes long.
 Data: <  ; r   > 00 00 3B 12 72 01 00 00 
{3834673} normal block at 0x000001721204C3E0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x0000017211FED4E0, 8 bytes long.
 Data: <&#176;&#221;&#253; r   > B0 DD FD 11 72 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000017211FE0730, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000017211FE1980, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000017211FF5C80, 16 bytes long.
 Data: <&#200;d&#255; r           > C8 64 FF 11 72 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017211FF5C30, 16 bytes long.
 Data: <&#160;d&#255; r           > A0 64 FF 11 72 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000017211FF0DB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000017211FF5DC0, 16 bytes long.
 Data: <xd&#255; r           > 78 64 FF 11 72 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017211FF5AF0, 16 bytes long.
 Data: <Pd&#255; r           > 50 64 FF 11 72 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017211FF54B0, 16 bytes long.
 Data: <(d&#255; r           > 28 64 FF 11 72 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017211FF5960, 16 bytes long.
 Data: < d&#255; r           > 00 64 FF 11 72 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017211FF4B80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000017211FF5870, 16 bytes long.
 Data: <&#248; &#254; r           > F8 05 FE 11 72 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017211FF0930, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000017211FF5910, 16 bytes long.
 Data: <&#208; &#254; r           > D0 05 FE 11 72 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000017211FF55F0, 16 bytes long.
 Data: <&#168; &#254; r           > A8 05 FE 11 72 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017211FF5B90, 16 bytes long.
 Data: <  &#254; r           > 80 05 FE 11 72 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000017211FF5F00, 16 bytes long.
 Data: <X &#254; r           > 58 05 FE 11 72 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017211FF5AA0, 16 bytes long.
 Data: <0 &#254; r           > 30 05 FE 11 72 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000017211FF5820, 16 bytes long.
 Data: <  &#254; r           > 08 05 FE 11 72 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017211FF1050, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000017211FF57D0, 16 bytes long.
 Data: <&#224; &#254; r           > E0 04 FE 11 72 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017211FE04E0, 320 bytes long.
 Data: <&#208;W&#255; r   P &#255; r   > D0 57 FF 11 72 01 00 00 50 10 FF 11 72 01 00 00 
{268} normal block at 0x0000017211FF5FA0, 16 bytes long.
 Data: <&#224;c&#255; r           > E0 63 FF 11 72 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017211FF5D20, 16 bytes long.
 Data: <&#184;c&#255; r           > B8 63 FF 11 72 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017211FF0C30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000017211FF6090, 16 bytes long.
 Data: < c&#255; r           > 90 63 FF 11 72 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017211FF12F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000017211FF55A0, 16 bytes long.
 Data: <&#216;b&#255; r           > D8 62 FF 11 72 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000017211FF5640, 16 bytes long.
 Data: <&#176;b&#255; r           > B0 62 FF 11 72 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000017211FF5730, 16 bytes long.
 Data: < b&#255; r           > 88 62 FF 11 72 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000017211FF6130, 16 bytes long.
 Data: <`b&#255; r           > 60 62 FF 11 72 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000017211FF5410, 16 bytes long.
 Data: <8b&#255; r           > 38 62 FF 11 72 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000017211FF5780, 16 bytes long.
 Data: < b&#255; r           > 10 62 FF 11 72 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000017211FF53C0, 16 bytes long.
 Data: <&#240;K&#255; r           > F0 4B FF 11 72 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000017211FF4BF0, 40 bytes long.
 Data: <&#192;S&#255; r   0J&#255; r   > C0 53 FF 11 72 01 00 00 30 4A FF 11 72 01 00 00 
{254} normal block at 0x0000017211FF5370, 16 bytes long.
 Data: <&#240;a&#255; r           > F0 61 FF 11 72 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000017211FF5BE0, 16 bytes long.
 Data: <&#200;a&#255; r           > C8 61 FF 11 72 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000017211FF0F90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000017211FF5280, 16 bytes long.
 Data: <&#160;a&#255; r           > A0 61 FF 11 72 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000017211FF61A0, 992 bytes long.
 Data: < R&#255; r     &#255; r   > 80 52 FF 11 72 01 00 00 90 0F FF 11 72 01 00 00 
{86} normal block at 0x0000017211FF0870, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000017211FECEF0, 16 bytes long.
 Data: <0&#197;&#253; r           > 30 C5 FD 11 72 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000017211FDC530, 40 bytes long.
 Data: <&#240;&#206;&#254; r   p &#255; r   > F0 CE FE 11 72 01 00 00 70 08 FF 11 72 01 00 00 
{63} normal block at 0x0000017211FED990, 16 bytes long.
 Data: < &#234;]&#183;&#246;           > 80 EA 5D B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000017211FEDBC0, 16 bytes long.
 Data: <@&#233;]&#183;&#246;           > 40 E9 5D B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000017211FED710, 16 bytes long.
 Data: <&#248;WZ&#183;&#246;           > F8 57 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000017211FECFE0, 16 bytes long.
 Data: <&#216;WZ&#183;&#246;           > D8 57 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000017211FED490, 16 bytes long.
 Data: <P Z&#183;&#246;           > 50 04 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000017211FEDDA0, 16 bytes long.
 Data: <0 Z&#183;&#246;           > 30 04 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000017211FED940, 16 bytes long.
 Data: <&#224; Z&#183;&#246;           > E0 02 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000017211FED8A0, 16 bytes long.
 Data: <  Z&#183;&#246;           > 10 04 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000017211FED440, 16 bytes long.
 Data: <p Z&#183;&#246;           > 70 04 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000017211FED5D0, 16 bytes long.
 Data: < &#192;X&#183;&#246;           > 18 C0 58 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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