Task 38599975

Name BACE_A01_A06_r0_2-QUICO_ATM_GAFF2_NAGL_BACE-2-6-RND1895_1
Workunit 31554783
Created 8 Apr 2026, 22:51:42 UTC
Sent 8 Apr 2026, 22:51:52 UTC
Report deadline 13 Apr 2026, 22:51:52 UTC
Received 9 Apr 2026, 4:29:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628119
Run time 5 hours 9 min 10 sec
CPU time 5 hours 8 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,069.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 660.32 MB
Peak swap size 12.87 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:18:12 (48176): wrapper (7.9.26016): starting
18:18:12 (48176): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A06_0.pdb
QB_A01_A06_0.xml
QB_A01_A06.inpcrd
QB_A01_A06_input.yaml
QB_A01_A06.pdb
QB_A01_A06.prmtop
QB_A01_A06_sys.xml
run.bat
run.sh
18:18:15 (48176): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:18:15 (48176): 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\0\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\0\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
23:25:49 (48176): C:/Windows/system32/cmd.exe exited; CPU time 18533.437500
23:25:49 (48176): 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: 478176253 bytes.
Dumping objects ->
{3835486} normal block at 0x00000279EFC3DCE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835475} normal block at 0x00000279EFC3DB20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835464} normal block at 0x00000279EFC3DAB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835453} normal block at 0x00000279EDE85C20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835442} normal block at 0x00000279EDE85BB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835411} normal block at 0x00000279EFC87A20, 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) : {3835398} normal block at 0x00000279EDE7E8A0, 8 bytes long.
 Data: <  H&#238;y   > 00 00 48 EE 79 02 00 00 
{3833965} normal block at 0x00000279EDE7E530, 8 bytes long.
 Data: <P8&#209;&#239;y   > 50 38 D1 EF 79 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000279EDE71440, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000279EDE727C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x00000279EDE867F0, 16 bytes long.
 Data: <&#216;u&#232;&#237;y           > D8 75 E8 ED 79 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000279EDE867A0, 16 bytes long.
 Data: <&#176;u&#232;&#237;y           > B0 75 E8 ED 79 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000279EDE80750, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x00000279EDE86930, 16 bytes long.
 Data: < u&#232;&#237;y           > 88 75 E8 ED 79 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000279EDE870B0, 16 bytes long.
 Data: <`u&#232;&#237;y           > 60 75 E8 ED 79 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000279EDE87100, 16 bytes long.
 Data: <8u&#232;&#237;y           > 38 75 E8 ED 79 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000279EDE863E0, 16 bytes long.
 Data: < u&#232;&#237;y           > 10 75 E8 ED 79 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000279EDE856E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x00000279EDE865C0, 16 bytes long.
 Data: <h &#232;&#237;y           > 68 1C E8 ED 79 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000279EDE806F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x00000279EDE871F0, 16 bytes long.
 Data: <@ &#232;&#237;y           > 40 1C E8 ED 79 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000279EDE86390, 16 bytes long.
 Data: <  &#232;&#237;y           > 18 1C E8 ED 79 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000279EDE86890, 16 bytes long.
 Data: <&#240; &#232;&#237;y           > F0 1B E8 ED 79 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000279EDE86FC0, 16 bytes long.
 Data: <&#200; &#232;&#237;y           > C8 1B E8 ED 79 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000279EDE86A20, 16 bytes long.
 Data: <&#160; &#232;&#237;y           > A0 1B E8 ED 79 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000279EDE86B60, 16 bytes long.
 Data: <x &#232;&#237;y           > 78 1B E8 ED 79 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000279EDE80C30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x00000279EDE86F20, 16 bytes long.
 Data: <P &#232;&#237;y           > 50 1B E8 ED 79 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000279EDE81B50, 320 bytes long.
 Data: < o&#232;&#237;y   0 &#232;&#237;y   > 20 6F E8 ED 79 02 00 00 30 0C E8 ED 79 02 00 00 
{278} normal block at 0x00000279EDE86750, 16 bytes long.
 Data: <&#240;t&#232;&#237;y           > F0 74 E8 ED 79 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000279EDE86D40, 16 bytes long.
 Data: <&#200;t&#232;&#237;y           > C8 74 E8 ED 79 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000279EDE80B70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x00000279EDE86700, 16 bytes long.
 Data: <&#160;t&#232;&#237;y           > A0 74 E8 ED 79 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000279EDE80390, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x00000279EDE862F0, 16 bytes long.
 Data: <&#232;s&#232;&#237;y           > E8 73 E8 ED 79 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000279EDE86D90, 16 bytes long.
 Data: <&#192;s&#232;&#237;y           > C0 73 E8 ED 79 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000279EDE87150, 16 bytes long.
 Data: < s&#232;&#237;y           > 98 73 E8 ED 79 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000279EDE87060, 16 bytes long.
 Data: <ps&#232;&#237;y           > 70 73 E8 ED 79 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000279EDE86E30, 16 bytes long.
 Data: <Hs&#232;&#237;y           > 48 73 E8 ED 79 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000279EDE868E0, 16 bytes long.
 Data: < s&#232;&#237;y           > 20 73 E8 ED 79 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000279EDE866B0, 16 bytes long.
 Data: <&#224;]&#232;&#237;y           > E0 5D E8 ED 79 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000279EDE85DE0, 40 bytes long.
 Data: <&#176;f&#232;&#237;y    z&#200;&#239;y   > B0 66 E8 ED 79 02 00 00 20 7A C8 EF 79 02 00 00 
{264} normal block at 0x00000279EDE86C50, 16 bytes long.
 Data: < s&#232;&#237;y           > 00 73 E8 ED 79 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000279EDE86C00, 16 bytes long.
 Data: <&#216;r&#232;&#237;y           > D8 72 E8 ED 79 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000279EDE80B10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x00000279EDE871A0, 16 bytes long.
 Data: <&#176;r&#232;&#237;y           > B0 72 E8 ED 79 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000279EDE872B0, 992 bytes long.
 Data: <&#160;q&#232;&#237;y     &#232;&#237;y   > A0 71 E8 ED 79 02 00 00 10 0B E8 ED 79 02 00 00 
{96} normal block at 0x00000279EDE80510, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x00000279EDE7E260, 16 bytes long.
 Data: <p]&#232;&#237;y           > 70 5D E8 ED 79 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x00000279EDE85D70, 40 bytes long.
 Data: <`&#226;&#231;&#237;y     &#232;&#237;y   > 60 E2 E7 ED 79 02 00 00 10 05 E8 ED 79 02 00 00 
{73} normal block at 0x00000279EDE7DEA0, 16 bytes long.
 Data: < &#234;&#166; &#247;           > 80 EA A6 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000279EDE7E7B0, 16 bytes long.
 Data: <@&#233;&#166; &#247;           > 40 E9 A6 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000279EDE7E120, 16 bytes long.
 Data: <&#248;W&#163; &#247;           > F8 57 A3 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000279EDE7E210, 16 bytes long.
 Data: <&#216;W&#163; &#247;           > D8 57 A3 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000279EDE7E300, 16 bytes long.
 Data: <P &#163; &#247;           > 50 04 A3 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000279EDE7E580, 16 bytes long.
 Data: <0 &#163; &#247;           > 30 04 A3 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000279EDE7DDB0, 16 bytes long.
 Data: <&#224; &#163; &#247;           > E0 02 A3 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000279EDE7E490, 16 bytes long.
 Data: <  &#163; &#247;           > 10 04 A3 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000279EDE7E3F0, 16 bytes long.
 Data: <p &#163; &#247;           > 70 04 A3 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000279EDE7E4E0, 16 bytes long.
 Data: < &#192;&#161; &#247;           > 18 C0 A1 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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