Task 38605830

Name p38_A27_A06_r0_2-QUICO_ATM_GAFF2_NAGL_p38-2-6-RND7018_0
Workunit 31559651
Created 14 Apr 2026, 4:36:18 UTC
Sent 14 Apr 2026, 4:36:21 UTC
Report deadline 19 Apr 2026, 4:36:21 UTC
Received 14 Apr 2026, 8:01:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638290
Run time 3 hours 22 min 9 sec
CPU time 3 hours 18 min 55 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 52,232.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 721.52 MB
Peak swap size 13.05 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
00:38:34 (29984): wrapper (7.9.26016): starting
00:38:34 (29984): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A06_0.pdb
QB_A27_A06_0.xml
QB_A27_A06.inpcrd
QB_A27_A06_input.yaml
QB_A27_A06.pdb
QB_A27_A06.prmtop
QB_A27_A06_sys.xml
run.bat
run.sh
00:38:35 (29984): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:38:35 (29984): 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\33\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\33\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
03:59:52 (29984): C:/Windows/system32/cmd.exe exited; CPU time 11935.046875
03:59:52 (29984): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 233973919 bytes.
Dumping objects ->
{3835270} normal block at 0x0000020D1E50DAB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x0000020D1C794750, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x0000020D1C794AD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835237} normal block at 0x0000020D1C7947C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x0000020D1C7948A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835195} normal block at 0x0000020D1E554700, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x0000020D1C7FA920, 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) : {3835181} normal block at 0x0000020D1C78D0C0, 8 bytes long.
 Data: <  &#199;     > 00 00 C7 1C 0D 02 00 00 
{3834563} normal block at 0x0000020D1C7FA780, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000020D1C78DC50, 8 bytes long.
 Data: <@G[     > 40 47 5B 1E 0D 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000020D1C780690, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020D1C782210, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000020D1C795CA0, 16 bytes long.
 Data: <&#216;ey             > D8 65 79 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020D1C7956B0, 16 bytes long.
 Data: <&#176;ey             > B0 65 79 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020D1C790DC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000020D1C795930, 16 bytes long.
 Data: < ey             > 88 65 79 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020D1C795B10, 16 bytes long.
 Data: <`ey             > 60 65 79 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020D1C795980, 16 bytes long.
 Data: <8ey             > 38 65 79 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020D1C795AC0, 16 bytes long.
 Data: < ey             > 10 65 79 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020D1C7949F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000020D1C795C50, 16 bytes long.
 Data: <(&#182;w             > 28 B6 77 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020D1C790D60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000020D1C7961F0, 16 bytes long.
 Data: < &#182;w             > 00 B6 77 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020D1C7958E0, 16 bytes long.
 Data: <&#216;&#181;w             > D8 B5 77 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020D1C795FC0, 16 bytes long.
 Data: <&#176;&#181;w             > B0 B5 77 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020D1C7957A0, 16 bytes long.
 Data: < &#181;w             > 88 B5 77 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020D1C795BB0, 16 bytes long.
 Data: <`&#181;w             > 60 B5 77 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020D1C795A20, 16 bytes long.
 Data: <8&#181;w             > 38 B5 77 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020D1C790AC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000020D1C7957F0, 16 bytes long.
 Data: < &#181;w             > 10 B5 77 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020D1C77B510, 320 bytes long.
 Data: <&#240;Wy     &#192; y     > F0 57 79 1C 0D 02 00 00 C0 0A 79 1C 0D 02 00 00 
{274} normal block at 0x0000020D1C795A70, 16 bytes long.
 Data: <&#240;dy             > F0 64 79 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020D1C7955C0, 16 bytes long.
 Data: <&#200;dy             > C8 64 79 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020D1C790D00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000020D1C795750, 16 bytes long.
 Data: <&#160;dy             > A0 64 79 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020D1C791180, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000020D1C795480, 16 bytes long.
 Data: <&#232;cy             > E8 63 79 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020D1C795C00, 16 bytes long.
 Data: <&#192;cy             > C0 63 79 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020D1C795B60, 16 bytes long.
 Data: < cy             > 98 63 79 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020D1C795F20, 16 bytes long.
 Data: <pcy             > 70 63 79 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020D1C795F70, 16 bytes long.
 Data: <Hcy             > 48 63 79 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020D1C795ED0, 16 bytes long.
 Data: < cy             > 20 63 79 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020D1C795DE0, 16 bytes long.
 Data: <`Jy             > 60 4A 79 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020D1C794A60, 40 bytes long.
 Data: <&#224;]y      GU     > E0 5D 79 1C 0D 02 00 00 00 47 55 1E 0D 02 00 00 
{260} normal block at 0x0000020D1C795D90, 16 bytes long.
 Data: < cy             > 00 63 79 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020D1C7961A0, 16 bytes long.
 Data: <&#216;by             > D8 62 79 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020D1C791420, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000020D1C795570, 16 bytes long.
 Data: <&#176;by             > B0 62 79 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020D1C7962B0, 992 bytes long.
 Data: <pUy       y     > 70 55 79 1C 0D 02 00 00 20 14 79 1C 0D 02 00 00 
{92} normal block at 0x0000020D1C7910C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000020D1C78DCA0, 16 bytes long.
 Data: <  w             > 20 90 77 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000020D1C779020, 40 bytes long.
 Data: <&#160;&#220;x     &#192; y     > A0 DC 78 1C 0D 02 00 00 C0 10 79 1C 0D 02 00 00 
{69} normal block at 0x0000020D1C78D430, 16 bytes long.
 Data: < &#234;&#203; &#246;           > 80 EA CB 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020D1C78D4D0, 16 bytes long.
 Data: <@&#233;&#203; &#246;           > 40 E9 CB 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020D1C78D3E0, 16 bytes long.
 Data: <&#248;W&#200; &#246;           > F8 57 C8 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020D1C78D7F0, 16 bytes long.
 Data: <&#216;W&#200; &#246;           > D8 57 C8 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020D1C78D520, 16 bytes long.
 Data: <P &#200; &#246;           > 50 04 C8 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020D1C78D980, 16 bytes long.
 Data: <0 &#200; &#246;           > 30 04 C8 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020D1C78DA20, 16 bytes long.
 Data: <&#224; &#200; &#246;           > E0 02 C8 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020D1C78D5C0, 16 bytes long.
 Data: <  &#200; &#246;           > 10 04 C8 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020D1C78DE30, 16 bytes long.
 Data: <p &#200; &#246;           > 70 04 C8 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020D1C78D2F0, 16 bytes long.
 Data: < &#192;&#198; &#246;           > 18 C0 C6 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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