Task 38598229

Name BACE_A26_A20_r0_3-QUICO_ATM_GAFF2_NAGL_BACE-0-6-RND7635_3
Workunit 31552745
Created 8 Apr 2026, 9:08:58 UTC
Sent 8 Apr 2026, 9:25:13 UTC
Report deadline 13 Apr 2026, 9:25:13 UTC
Received 8 Apr 2026, 22:20:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649791
Run time 7 hours 33 min 54 sec
CPU time 7 hours 33 min 54 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,949.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 711.20 MB
Peak swap size 25.04 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:17:35 (26376): wrapper (7.9.26016): starting
17:17:35 (26376): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A20_0.pdb
QB_A26_A20_0.xml
QB_A26_A20.inpcrd
QB_A26_A20_input.yaml
QB_A26_A20.pdb
QB_A26_A20.prmtop
QB_A26_A20_sys.xml
run.bat
run.sh
17:17:36 (26376): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:17:36 (26376): 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\6\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\6\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
00:19:54 (26376): C:/Windows/system32/cmd.exe exited; CPU time 27234.296875
00:19:54 (26376): 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: 384146169 bytes.
Dumping objects ->
{3835225} normal block at 0x000001D4F2E73B10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x000001D4F2E73870, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x000001D4F2E73D40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835192} normal block at 0x000001D4F2E73BF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x000001D4F1062460, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835150} normal block at 0x000001D4F2D9BCC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835139} normal block at 0x000001D4F10AD1E0, 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) : {3835136} normal block at 0x000001D4F105A840, 8 bytes long.
 Data: <  &#245;&#240;&#212;   > 00 00 F5 F0 D4 01 00 00 
{3834534} normal block at 0x000001D4F10AEA40, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000001D4F105AE30, 8 bytes long.
 Data: <@&#234;&#207;&#242;&#212;   > 40 EA CF F2 D4 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001D4F1062890, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D4F1049340, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001D4F10642D0, 16 bytes long.
 Data: <&#168;N &#241;&#212;           > A8 4E 06 F1 D4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D4F1063B50, 16 bytes long.
 Data: < N &#241;&#212;           > 80 4E 06 F1 D4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D4F105E010, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001D4F1063F60, 16 bytes long.
 Data: <XN &#241;&#212;           > 58 4E 06 F1 D4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D4F1063CE0, 16 bytes long.
 Data: <0N &#241;&#212;           > 30 4E 06 F1 D4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D4F1064780, 16 bytes long.
 Data: < N &#241;&#212;           > 08 4E 06 F1 D4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D4F1064690, 16 bytes long.
 Data: <&#224;M &#241;&#212;           > E0 4D 06 F1 D4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D4F10621C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001D4F1064140, 16 bytes long.
 Data: <&#168;8 &#241;&#212;           > A8 38 06 F1 D4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D4F105E790, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001D4F10640F0, 16 bytes long.
 Data: < 8 &#241;&#212;           > 80 38 06 F1 D4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D4F10643C0, 16 bytes long.
 Data: <X8 &#241;&#212;           > 58 38 06 F1 D4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D4F1064410, 16 bytes long.
 Data: <08 &#241;&#212;           > 30 38 06 F1 D4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D4F1064960, 16 bytes long.
 Data: < 8 &#241;&#212;           > 08 38 06 F1 D4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D4F1064640, 16 bytes long.
 Data: <&#224;7 &#241;&#212;           > E0 37 06 F1 D4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D4F1063F10, 16 bytes long.
 Data: <&#184;7 &#241;&#212;           > B8 37 06 F1 D4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D4F105E070, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001D4F1063A10, 16 bytes long.
 Data: < 7 &#241;&#212;           > 90 37 06 F1 D4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D4F1063790, 320 bytes long.
 Data: < : &#241;&#212;   p&#224; &#241;&#212;   > 10 3A 06 F1 D4 01 00 00 70 E0 05 F1 D4 01 00 00 
{270} normal block at 0x000001D4F1063EC0, 16 bytes long.
 Data: <&#192;M &#241;&#212;           > C0 4D 06 F1 D4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D4F1063D30, 16 bytes long.
 Data: < M &#241;&#212;           > 98 4D 06 F1 D4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D4F105E8B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001D4F1064460, 16 bytes long.
 Data: <pM &#241;&#212;           > 70 4D 06 F1 D4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D4F105EBB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001D4F10640A0, 16 bytes long.
 Data: <&#184;L &#241;&#212;           > B8 4C 06 F1 D4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D4F1064320, 16 bytes long.
 Data: < L &#241;&#212;           > 90 4C 06 F1 D4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D4F1063C40, 16 bytes long.
 Data: <hL &#241;&#212;           > 68 4C 06 F1 D4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D4F10646E0, 16 bytes long.
 Data: <@L &#241;&#212;           > 40 4C 06 F1 D4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D4F1064050, 16 bytes long.
 Data: < L &#241;&#212;           > 18 4C 06 F1 D4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D4F1064370, 16 bytes long.
 Data: <&#240;K &#241;&#212;           > F0 4B 06 F1 D4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D4F1063BF0, 16 bytes long.
 Data: < # &#241;&#212;           > 10 23 06 F1 D4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D4F1062310, 40 bytes long.
 Data: <&#240;; &#241;&#212;   &#192;&#188;&#217;&#242;&#212;   > F0 3B 06 F1 D4 01 00 00 C0 BC D9 F2 D4 01 00 00 
{256} normal block at 0x000001D4F1064870, 16 bytes long.
 Data: <&#208;K &#241;&#212;           > D0 4B 06 F1 D4 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D4F1064730, 16 bytes long.
 Data: <&#168;K &#241;&#212;           > A8 4B 06 F1 D4 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001D4F105ED30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001D4F1064190, 16 bytes long.
 Data: < K &#241;&#212;           > 80 4B 06 F1 D4 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001D4F1064B80, 992 bytes long.
 Data: < A &#241;&#212;   0&#237; &#241;&#212;   > 90 41 06 F1 D4 01 00 00 30 ED 05 F1 D4 01 00 00 
{88} normal block at 0x000001D4F105E2B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001D4F105B420, 16 bytes long.
 Data: <&#208;$ &#241;&#212;           > D0 24 06 F1 D4 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001D4F10624D0, 40 bytes long.
 Data: < &#180; &#241;&#212;   &#176;&#226; &#241;&#212;   > 20 B4 05 F1 D4 01 00 00 B0 E2 05 F1 D4 01 00 00 
{65} normal block at 0x000001D4F105ADE0, 16 bytes long.
 Data: < &#234;&#185;1&#247;           > 80 EA B9 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D4F105B290, 16 bytes long.
 Data: <@&#233;&#185;1&#247;           > 40 E9 B9 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D4F105B6F0, 16 bytes long.
 Data: <&#248;W&#182;1&#247;           > F8 57 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D4F105B6A0, 16 bytes long.
 Data: <&#216;W&#182;1&#247;           > D8 57 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D4F105B560, 16 bytes long.
 Data: <P &#182;1&#247;           > 50 04 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D4F105AC50, 16 bytes long.
 Data: <0 &#182;1&#247;           > 30 04 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D4F105AC00, 16 bytes long.
 Data: <&#224; &#182;1&#247;           > E0 02 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D4F105A7F0, 16 bytes long.
 Data: <  &#182;1&#247;           > 10 04 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001D4F105B5B0, 16 bytes long.
 Data: <p &#182;1&#247;           > 70 04 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001D4F105AA70, 16 bytes long.
 Data: < &#192;&#180;1&#247;           > 18 C0 B4 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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