Task 38598627

Name BACE_A02_A16_r0_4-QUICO_ATM_GAFF2_NAGL_BACE-1-6-RND8404_0
Workunit 31553738
Created 8 Apr 2026, 10:46:56 UTC
Sent 8 Apr 2026, 10:47:08 UTC
Report deadline 13 Apr 2026, 10:47:08 UTC
Received 8 Apr 2026, 13:54:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651735
Run time 3 hours 1 min 57 sec
CPU time 2 hours 52 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 56,780.77 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 693.63 MB
Peak swap size 6.97 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
06:52:23 (21120): wrapper (7.9.26016): starting
06:52:23 (21120): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A16_0.pdb
QB_A02_A16_0.xml
QB_A02_A16.inpcrd
QB_A02_A16_input.yaml
QB_A02_A16.pdb
QB_A02_A16.prmtop
QB_A02_A16_sys.xml
run.bat
run.sh
06:52:24 (21120): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:52:24 (21120): 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\2\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\2\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
09:53:27 (21120): C:/Windows/system32/cmd.exe exited; CPU time 10367.000000
09:53:27 (21120): 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: 134640121 bytes.
Dumping objects ->
{3835587} normal block at 0x000001CF5B8D15D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835576} normal block at 0x000001CF5B8D1090, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835565} normal block at 0x000001CF5B8D14F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835554} normal block at 0x000001CF5B8D0CA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835543} normal block at 0x000001CF5B8D08B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835512} normal block at 0x000001CF59BC3750, 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) : {3835499} normal block at 0x000001CF59B8D3D0, 8 bytes long.
 Data: <  i[&#207;   > 00 00 69 5B CF 01 00 00 
{3833963} normal block at 0x000001CF59B8D8D0, 8 bytes long.
 Data: <`E&#188;Y&#207;   > 60 45 BC 59 CF 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001CF59B702A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001CF59B783E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001CF59B8D6A0, 16 bytes long.
 Data: <&#248; &#185;Y&#207;           > F8 1D B9 59 CF 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001CF59B8D650, 16 bytes long.
 Data: <&#208; &#185;Y&#207;           > D0 1D B9 59 CF 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CF59B91350, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001CF59B8DB50, 16 bytes long.
 Data: <&#168; &#185;Y&#207;           > A8 1D B9 59 CF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CF59B8DA60, 16 bytes long.
 Data: <  &#185;Y&#207;           > 80 1D B9 59 CF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CF59B8DC40, 16 bytes long.
 Data: <X &#185;Y&#207;           > 58 1D B9 59 CF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CF59B8DBF0, 16 bytes long.
 Data: <0 &#185;Y&#207;           > 30 1D B9 59 CF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CF59B8BB00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001CF59B8D5B0, 16 bytes long.
 Data: <&#168;	&#185;Y&#207;           > A8 09 B9 59 CF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CF59B913B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001CF59B8DA10, 16 bytes long.
 Data: < 	&#185;Y&#207;           > 80 09 B9 59 CF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CF59B8D470, 16 bytes long.
 Data: <X	&#185;Y&#207;           > 58 09 B9 59 CF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CF59B8D6F0, 16 bytes long.
 Data: <0	&#185;Y&#207;           > 30 09 B9 59 CF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CF59B8DF60, 16 bytes long.
 Data: < 	&#185;Y&#207;           > 08 09 B9 59 CF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CF59B8DEC0, 16 bytes long.
 Data: <&#224; &#185;Y&#207;           > E0 08 B9 59 CF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CF59B8D420, 16 bytes long.
 Data: <&#184; &#185;Y&#207;           > B8 08 B9 59 CF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CF59B911D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001CF59B8DC90, 16 bytes long.
 Data: <  &#185;Y&#207;           > 90 08 B9 59 CF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CF59B90890, 320 bytes long.
 Data: < &#220;&#184;Y&#207;   &#208; &#185;Y&#207;   > 90 DC B8 59 CF 01 00 00 D0 11 B9 59 CF 01 00 00 
{277} normal block at 0x000001CF59B8DCE0, 16 bytes long.
 Data: <  &#185;Y&#207;           > 10 1D B9 59 CF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CF59B8DE70, 16 bytes long.
 Data: <&#232; &#185;Y&#207;           > E8 1C B9 59 CF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CF59B90ED0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001CF59B8D2E0, 16 bytes long.
 Data: <&#192; &#185;Y&#207;           > C0 1C B9 59 CF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CF59B91170, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001CF59B8D510, 16 bytes long.
 Data: <  &#185;Y&#207;           > 08 1C B9 59 CF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CF59B8DBA0, 16 bytes long.
 Data: <&#224; &#185;Y&#207;           > E0 1B B9 59 CF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CF59B8E0A0, 16 bytes long.
 Data: <&#184; &#185;Y&#207;           > B8 1B B9 59 CF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CF59B8D7E0, 16 bytes long.
 Data: <  &#185;Y&#207;           > 90 1B B9 59 CF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CF59B8D560, 16 bytes long.
 Data: <h &#185;Y&#207;           > 68 1B B9 59 CF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CF59B8E140, 16 bytes long.
 Data: <@ &#185;Y&#207;           > 40 1B B9 59 CF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CF59B8E000, 16 bytes long.
 Data: <&#176;&#185;&#184;Y&#207;           > B0 B9 B8 59 CF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CF59B8B9B0, 40 bytes long.
 Data: < &#224;&#184;Y&#207;   P7&#188;Y&#207;   > 00 E0 B8 59 CF 01 00 00 50 37 BC 59 CF 01 00 00 
{263} normal block at 0x000001CF59B8D9C0, 16 bytes long.
 Data: <  &#185;Y&#207;           > 20 1B B9 59 CF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CF59B8D970, 16 bytes long.
 Data: <&#248; &#185;Y&#207;           > F8 1A B9 59 CF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CF59B91710, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001CF59B8DB00, 16 bytes long.
 Data: <&#208; &#185;Y&#207;           > D0 1A B9 59 CF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CF59B91AD0, 992 bytes long.
 Data: < &#219;&#184;Y&#207;     &#185;Y&#207;   > 00 DB B8 59 CF 01 00 00 10 17 B9 59 CF 01 00 00 
{95} normal block at 0x000001CF59B82D60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001CF59B8D240, 16 bytes long.
 Data: <`&#184;&#184;Y&#207;           > 60 B8 B8 59 CF 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001CF59B8B860, 40 bytes long.
 Data: <@&#210;&#184;Y&#207;   `-&#184;Y&#207;   > 40 D2 B8 59 CF 01 00 00 60 2D B8 59 CF 01 00 00 
{72} normal block at 0x000001CF59B8D880, 16 bytes long.
 Data: < &#234;&#234;&#185;&#247;           > 80 EA EA B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001CF59B88AC0, 16 bytes long.
 Data: <@&#233;&#234;&#185;&#247;           > 40 E9 EA B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001CF59B889D0, 16 bytes long.
 Data: <&#248;W&#231;&#185;&#247;           > F8 57 E7 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CF59B88930, 16 bytes long.
 Data: <&#216;W&#231;&#185;&#247;           > D8 57 E7 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CF59B888E0, 16 bytes long.
 Data: <P &#231;&#185;&#247;           > 50 04 E7 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CF59B885C0, 16 bytes long.
 Data: <0 &#231;&#185;&#247;           > 30 04 E7 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CF59B887A0, 16 bytes long.
 Data: <&#224; &#231;&#185;&#247;           > E0 02 E7 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CF59B88520, 16 bytes long.
 Data: <  &#231;&#185;&#247;           > 10 04 E7 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CF59B88980, 16 bytes long.
 Data: <p &#231;&#185;&#247;           > 70 04 E7 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CF59B88A70, 16 bytes long.
 Data: < &#192;&#229;&#185;&#247;           > 18 C0 E5 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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