Task 38596636

Name BACE_A02_A26_r0_2-QUICO_ATM_GAFF2_NAGL_BACE-0-6-RND1614_1
Workunit 31552471
Created 8 Apr 2026, 7:31:01 UTC
Sent 8 Apr 2026, 7:34:51 UTC
Report deadline 13 Apr 2026, 7:34:51 UTC
Received 9 Apr 2026, 11:37:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 549134
Run time 7 hours 2 min 12 sec
CPU time 6 hours 56 min 5 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,152.78 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 634.85 MB
Peak swap size 6.87 GB
Peak disk usage 2.99 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
23:32:38 (12624): wrapper (7.9.26016): starting
23:32:38 (12624): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A26_0.pdb
QB_A02_A26_0.xml
QB_A02_A26.inpcrd
QB_A02_A26_input.yaml
QB_A02_A26.pdb
QB_A02_A26.prmtop
QB_A02_A26_sys.xml
run.bat
run.sh
23:32:39 (12624): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:32:39 (12624): 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
06:34:35 (12624): C:/Windows/system32/cmd.exe exited; CPU time 24965.296875
06:34:35 (12624): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 460949709 bytes.
Dumping objects ->
{3835313} normal block at 0x0000018CD40D7FF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835302} normal block at 0x0000018CD40D7B90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835291} normal block at 0x0000018CD40D7C00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835280} normal block at 0x0000018CD40D76C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835269} normal block at 0x0000018CD40D8140, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835238} normal block at 0x0000018CD5C2D610, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835227} normal block at 0x0000018CD5C8EE40, 102 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) : {3835224} normal block at 0x0000018CD40A8720, 8 bytes long.
 Data: <  &#164;&#213;&#140;   > 00 00 A4 D5 8C 01 00 00 
{3834581} normal block at 0x0000018CD5C8ECE0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000018CD40A8090, 8 bytes long.
 Data: < &#168;&#209;&#213;&#140;   > 20 A8 D1 D5 8C 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000018CD40B1B90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018CD40962C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000018CD40B36C0, 16 bytes long.
 Data: < P &#212;&#140;           > 98 50 0B D4 8C 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018CD40B3530, 16 bytes long.
 Data: <pP &#212;&#140;           > 70 50 0B D4 8C 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018CD40AD150, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000018CD40B2EA0, 16 bytes long.
 Data: <HP &#212;&#140;           > 48 50 0B D4 8C 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018CD40B2D10, 16 bytes long.
 Data: < P &#212;&#140;           > 20 50 0B D4 8C 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018CD40B2C20, 16 bytes long.
 Data: <&#248;O &#212;&#140;           > F8 4F 0B D4 8C 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018CD40B2B80, 16 bytes long.
 Data: <&#208;O &#212;&#140;           > D0 4F 0B D4 8C 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018CD40AEDB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000018CD40B2A90, 16 bytes long.
 Data: <Xb	&#212;&#140;           > 58 62 09 D4 8C 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018CD40AC8B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000018CD40B33A0, 16 bytes long.
 Data: <0b	&#212;&#140;           > 30 62 09 D4 8C 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018CD40B3350, 16 bytes long.
 Data: < b	&#212;&#140;           > 08 62 09 D4 8C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018CD40B32B0, 16 bytes long.
 Data: <&#224;a	&#212;&#140;           > E0 61 09 D4 8C 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018CD40B3210, 16 bytes long.
 Data: <&#184;a	&#212;&#140;           > B8 61 09 D4 8C 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018CD40B2A40, 16 bytes long.
 Data: < a	&#212;&#140;           > 90 61 09 D4 8C 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018CD40B2B30, 16 bytes long.
 Data: <ha	&#212;&#140;           > 68 61 09 D4 8C 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018CD40ACC70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000018CD40B3170, 16 bytes long.
 Data: <@a	&#212;&#140;           > 40 61 09 D4 8C 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018CD4096140, 320 bytes long.
 Data: <p1 &#212;&#140;   p&#204; &#212;&#140;   > 70 31 0B D4 8C 01 00 00 70 CC 0A D4 8C 01 00 00 
{273} normal block at 0x0000018CD40B2F40, 16 bytes long.
 Data: <&#176;O &#212;&#140;           > B0 4F 0B D4 8C 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018CD40B3260, 16 bytes long.
 Data: < O &#212;&#140;           > 88 4F 0B D4 8C 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018CD40AC910, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000018CD40B2BD0, 16 bytes long.
 Data: <`O &#212;&#140;           > 60 4F 0B D4 8C 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018CD40AC850, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000018CD40B3120, 16 bytes long.
 Data: <&#168;N &#212;&#140;           > A8 4E 0B D4 8C 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018CD40B3490, 16 bytes long.
 Data: < N &#212;&#140;           > 80 4E 0B D4 8C 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018CD40B38A0, 16 bytes long.
 Data: <XN &#212;&#140;           > 58 4E 0B D4 8C 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018CD40B2CC0, 16 bytes long.
 Data: <0N &#212;&#140;           > 30 4E 0B D4 8C 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018CD40B31C0, 16 bytes long.
 Data: < N &#212;&#140;           > 08 4E 0B D4 8C 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018CD40B3300, 16 bytes long.
 Data: <&#224;M &#212;&#140;           > E0 4D 0B D4 8C 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018CD40B3440, 16 bytes long.
 Data: <&#160;&#234; &#212;&#140;           > A0 EA 0A D4 8C 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018CD40AEAA0, 40 bytes long.
 Data: <@4 &#212;&#140;    &#214;&#194;&#213;&#140;   > 40 34 0B D4 8C 01 00 00 10 D6 C2 D5 8C 01 00 00 
{259} normal block at 0x0000018CD40B29F0, 16 bytes long.
 Data: <&#192;M &#212;&#140;           > C0 4D 0B D4 8C 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000018CD40B2AE0, 16 bytes long.
 Data: < M &#212;&#140;           > 98 4D 0B D4 8C 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000018CD40ACFD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000018CD40B3850, 16 bytes long.
 Data: <pM &#212;&#140;           > 70 4D 0B D4 8C 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000018CD40B4D70, 992 bytes long.
 Data: <P8 &#212;&#140;   &#208;&#207; &#212;&#140;   > 50 38 0B D4 8C 01 00 00 D0 CF 0A D4 8C 01 00 00 
{91} normal block at 0x0000018CD40ACE50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000018CD40A8770, 16 bytes long.
 Data: <0&#234; &#212;&#140;           > 30 EA 0A D4 8C 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000018CD40AEA30, 40 bytes long.
 Data: <p&#135; &#212;&#140;   P&#206; &#212;&#140;   > 70 87 0A D4 8C 01 00 00 50 CE 0A D4 8C 01 00 00 
{68} normal block at 0x0000018CD40A78C0, 16 bytes long.
 Data: < &#234;ac&#246;           > 80 EA 61 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018CD40A7CD0, 16 bytes long.
 Data: <@&#233;ac&#246;           > 40 E9 61 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018CD40A8400, 16 bytes long.
 Data: <&#248;W^c&#246;           > F8 57 5E 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018CD40A7E10, 16 bytes long.
 Data: <&#216;W^c&#246;           > D8 57 5E 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018CD40A8360, 16 bytes long.
 Data: <P ^c&#246;           > 50 04 5E 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018CD40A8310, 16 bytes long.
 Data: <0 ^c&#246;           > 30 04 5E 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018CD40A7960, 16 bytes long.
 Data: <&#224; ^c&#246;           > E0 02 5E 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018CD40A7BE0, 16 bytes long.
 Data: <  ^c&#246;           > 10 04 5E 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000018CD40A7F50, 16 bytes long.
 Data: <p ^c&#246;           > 70 04 5E 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000018CD40A7A00, 16 bytes long.
 Data: < &#192;\c&#246;           > 18 C0 5C 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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