Task 38602543

Name p38_A13_A31_r0_3-QUICO_ATM_GAFF2_NAGL_p38-3-6-RND8522_0
Workunit 31556936
Created 10 Apr 2026, 3:26:12 UTC
Sent 10 Apr 2026, 3:26:22 UTC
Report deadline 15 Apr 2026, 3:26:22 UTC
Received 10 Apr 2026, 16:27:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 556595
Run time 3 hours 7 min 54 sec
CPU time 3 hours 7 min 54 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,921.84 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 704.76 MB
Peak swap size 12.92 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:23:24 (27248): wrapper (7.9.26016): starting
08:23:24 (27248): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A31_0.pdb
QB_A13_A31_0.xml
QB_A13_A31.inpcrd
QB_A13_A31_input.yaml
QB_A13_A31.pdb
QB_A13_A31.prmtop
QB_A13_A31_sys.xml
run.bat
run.sh
08:23:25 (27248): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:23:25 (27248): 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\1\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\1\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
11:26:59 (27248): C:/Windows/system32/cmd.exe exited; CPU time 11274.937500
11:26:59 (27248): 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: 217493193 bytes.
Dumping objects ->
{3835538} normal block at 0x0000022AA33E7820, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835527} normal block at 0x0000022AA33E77B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835516} normal block at 0x0000022AA33E7740, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835505} normal block at 0x0000022AA33E7DD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835494} normal block at 0x0000022AA33E7B30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835463} normal block at 0x0000022AA5067520, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835452} normal block at 0x0000022AA5081100, 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) : {3835449} normal block at 0x0000022AA33DEC10, 8 bytes long.
 Data: <  7&#163;*   > 00 00 37 A3 2A 02 00 00 
{3834671} normal block at 0x0000022AA5081310, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x0000022AA33DF570, 8 bytes long.
 Data: < p>&#163;*   > 90 70 3E A3 2A 02 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x0000022AA33D2540, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022AA33D3540, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x0000022AA33E8980, 16 bytes long.
 Data: <&#200;&#145;>&#163;*           > C8 91 3E A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022AA33E8840, 16 bytes long.
 Data: <&#160;&#145;>&#163;*           > A0 91 3E A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022AA33E26B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x0000022AA33E8AC0, 16 bytes long.
 Data: <x&#145;>&#163;*           > 78 91 3E A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022AA33E8C50, 16 bytes long.
 Data: <P&#145;>&#163;*           > 50 91 3E A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022AA33E8430, 16 bytes long.
 Data: <(&#145;>&#163;*           > 28 91 3E A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022AA33E83E0, 16 bytes long.
 Data: < &#145;>&#163;*           > 00 91 3E A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022AA33E79E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x0000022AA33E8930, 16 bytes long.
 Data: <H =&#163;*           > 48 17 3D A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022AA33E22F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x0000022AA33E8A70, 16 bytes long.
 Data: <  =&#163;*           > 20 17 3D A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022AA33E8390, 16 bytes long.
 Data: <&#248; =&#163;*           > F8 16 3D A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022AA33E82A0, 16 bytes long.
 Data: <&#208; =&#163;*           > D0 16 3D A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022AA33E8B60, 16 bytes long.
 Data: <&#168; =&#163;*           > A8 16 3D A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022AA33E7FD0, 16 bytes long.
 Data: <  =&#163;*           > 80 16 3D A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022AA33E87F0, 16 bytes long.
 Data: <X =&#163;*           > 58 16 3D A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022AA33E2DD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x0000022AA33E8890, 16 bytes long.
 Data: <0 =&#163;*           > 30 16 3D A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022AA33D1630, 320 bytes long.
 Data: <  >&#163;*   &#208;->&#163;*   > 90 88 3E A3 2A 02 00 00 D0 2D 3E A3 2A 02 00 00 
{267} normal block at 0x0000022AA33E80C0, 16 bytes long.
 Data: <&#224; >&#163;*           > E0 90 3E A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022AA33E7F80, 16 bytes long.
 Data: <&#184; >&#163;*           > B8 90 3E A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022AA33E2AD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x0000022AA33E8160, 16 bytes long.
 Data: <  >&#163;*           > 90 90 3E A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022AA33E2290, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x0000022AA33E82F0, 16 bytes long.
 Data: <&#216; >&#163;*           > D8 8F 3E A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022AA33E7F30, 16 bytes long.
 Data: <&#176; >&#163;*           > B0 8F 3E A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022AA33E8DE0, 16 bytes long.
 Data: <  >&#163;*           > 88 8F 3E A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022AA33E87A0, 16 bytes long.
 Data: <` >&#163;*           > 60 8F 3E A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022AA33E8200, 16 bytes long.
 Data: <8 >&#163;*           > 38 8F 3E A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000022AA33E8340, 16 bytes long.
 Data: <  >&#163;*           > 10 8F 3E A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000022AA33E8750, 16 bytes long.
 Data: <&#192;z>&#163;*           > C0 7A 3E A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000022AA33E7AC0, 40 bytes long.
 Data: <P&#135;>&#163;*    u &#165;*   > 50 87 3E A3 2A 02 00 00 20 75 06 A5 2A 02 00 00 
{253} normal block at 0x0000022AA33E8CF0, 16 bytes long.
 Data: <&#240;&#142;>&#163;*           > F0 8E 3E A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000022AA33E88E0, 16 bytes long.
 Data: <&#200;&#142;>&#163;*           > C8 8E 3E A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000022AA33E2A70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x0000022AA33E8020, 16 bytes long.
 Data: <&#160;&#142;>&#163;*           > A0 8E 3E A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x0000022AA33E8EA0, 992 bytes long.
 Data: <  >&#163;*   p*>&#163;*   > 20 80 3E A3 2A 02 00 00 70 2A 3E A3 2A 02 00 00 
{85} normal block at 0x0000022AA33E2950, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x0000022AA33DECB0, 16 bytes long.
 Data: <0?>&#163;*           > 30 3F 3E A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x0000022AA33E3F30, 40 bytes long.
 Data: <&#176;&#236;=&#163;*   P)>&#163;*   > B0 EC 3D A3 2A 02 00 00 50 29 3E A3 2A 02 00 00 
{62} normal block at 0x0000022AA33DEB70, 16 bytes long.
 Data: < &#234;&#132; &#246;           > 80 EA 84 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022AA33DF520, 16 bytes long.
 Data: <@&#233;&#132; &#246;           > 40 E9 84 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022AA33DEB20, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000022AA33DF5C0, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000022AA33DF4D0, 16 bytes long.
 Data: <P   &#246;           > 50 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000022AA33DF8E0, 16 bytes long.
 Data: <0   &#246;           > 30 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000022AA33DF700, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000022AA33DEF80, 16 bytes long.
 Data: <    &#246;           > 10 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000022AA33DF6B0, 16 bytes long.
 Data: <p   &#246;           > 70 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x0000022AA33DF840, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 7F 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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