Task 38601411

Name BACE_A32_A14_r0_5-QUICO_ATM_GAFF2_NAGL_BACE-0-6-RND5814_3
Workunit 31552904
Created 9 Apr 2026, 13:18:20 UTC
Sent 9 Apr 2026, 13:18:25 UTC
Report deadline 14 Apr 2026, 13:18:25 UTC
Received 10 Apr 2026, 1:59:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641051
Run time 2 hours 37 min 27 sec
CPU time 2 hours 37 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,461.85 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 664.45 MB
Peak swap size 12.91 GB
Peak disk usage 2.98 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:23:15 (28536): wrapper (7.9.26016): starting
19:23:15 (28536): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A14_0.pdb
QB_A32_A14_0.xml
QB_A32_A14.inpcrd
QB_A32_A14_input.yaml
QB_A32_A14.pdb
QB_A32_A14.prmtop
QB_A32_A14_sys.xml
run.bat
run.sh
19:23:16 (28536): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:23:16 (28536): 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\29\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\29\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
21:58:09 (28536): C:/Windows/system32/cmd.exe exited; CPU time 9447.656250
21:58:09 (28536): 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: 188054449 bytes.
Dumping objects ->
{3835199} normal block at 0x000001A8D1CC1BD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835188} normal block at 0x000001A8D1CC1A10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835177} normal block at 0x000001A8D1CC15B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835166} normal block at 0x000001A8D1CC1AF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835155} normal block at 0x000001A8CFB13010, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835124} normal block at 0x000001A8D1C35280, 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) : {3835111} normal block at 0x000001A8CFB0D450, 8 bytes long.
 Data: <  &#139;&#207;&#168;   > 00 00 8B CF A8 01 00 00 
{3833963} normal block at 0x000001A8CFB0C6E0, 8 bytes long.
 Data: <&#176;&#183;&#179;&#207;&#168;   > B0 B7 B3 CF A8 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001A8CFB00520, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001A8CFB07C40, 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 0x000001A8CFB14C20, 16 bytes long.
 Data: <h^&#177;&#207;&#168;           > 68 5E B1 CF A8 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A8CFB15170, 16 bytes long.
 Data: <@^&#177;&#207;&#168;           > 40 5E B1 CF A8 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A8CFB10530, 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 0x000001A8CFB15030, 16 bytes long.
 Data: < ^&#177;&#207;&#168;           > 18 5E B1 CF A8 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A8CFB15710, 16 bytes long.
 Data: <&#240;]&#177;&#207;&#168;           > F0 5D B1 CF A8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A8CFB15AD0, 16 bytes long.
 Data: <&#200;]&#177;&#207;&#168;           > C8 5D B1 CF A8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A8CFB150D0, 16 bytes long.
 Data: <&#160;]&#177;&#207;&#168;           > A0 5D B1 CF A8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A8CFB13320, 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 0x000001A8CFB14F40, 16 bytes long.
 Data: <&#232;&#235;&#175;&#207;&#168;           > E8 EB AF CF A8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A8CFB102F0, 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 0x000001A8CFB15580, 16 bytes long.
 Data: <&#192;&#235;&#175;&#207;&#168;           > C0 EB AF CF A8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A8CFB15300, 16 bytes long.
 Data: < &#235;&#175;&#207;&#168;           > 98 EB AF CF A8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A8CFB15350, 16 bytes long.
 Data: <p&#235;&#175;&#207;&#168;           > 70 EB AF CF A8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A8CFB158A0, 16 bytes long.
 Data: <H&#235;&#175;&#207;&#168;           > 48 EB AF CF A8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A8CFB14E50, 16 bytes long.
 Data: < &#235;&#175;&#207;&#168;           > 20 EB AF CF A8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A8CFB15850, 16 bytes long.
 Data: <&#248;&#234;&#175;&#207;&#168;           > F8 EA AF CF A8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A8CFB10C50, 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 0x000001A8CFB15A80, 16 bytes long.
 Data: <&#208;&#234;&#175;&#207;&#168;           > D0 EA AF CF A8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A8CFAFEAD0, 320 bytes long.
 Data: < Z&#177;&#207;&#168;   P &#177;&#207;&#168;   > 80 5A B1 CF A8 01 00 00 50 0C B1 CF A8 01 00 00 
{277} normal block at 0x000001A8CFB15080, 16 bytes long.
 Data: < ]&#177;&#207;&#168;           > 80 5D B1 CF A8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A8CFB15670, 16 bytes long.
 Data: <X]&#177;&#207;&#168;           > 58 5D B1 CF A8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A8CFB10170, 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 0x000001A8CFB15A30, 16 bytes long.
 Data: <0]&#177;&#207;&#168;           > 30 5D B1 CF A8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A8CFB10830, 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 0x000001A8CFB157B0, 16 bytes long.
 Data: <x\&#177;&#207;&#168;           > 78 5C B1 CF A8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A8CFB15530, 16 bytes long.
 Data: <P\&#177;&#207;&#168;           > 50 5C B1 CF A8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A8CFB15760, 16 bytes long.
 Data: <(\&#177;&#207;&#168;           > 28 5C B1 CF A8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A8CFB159E0, 16 bytes long.
 Data: < \&#177;&#207;&#168;           > 00 5C B1 CF A8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A8CFB156C0, 16 bytes long.
 Data: <&#216;[&#177;&#207;&#168;           > D8 5B B1 CF A8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A8CFB158F0, 16 bytes long.
 Data: <&#176;[&#177;&#207;&#168;           > B0 5B B1 CF A8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A8CFB14E00, 16 bytes long.
 Data: <`1&#177;&#207;&#168;           > 60 31 B1 CF A8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A8CFB13160, 40 bytes long.
 Data: < N&#177;&#207;&#168;    R&#195;&#209;&#168;   > 00 4E B1 CF A8 01 00 00 80 52 C3 D1 A8 01 00 00 
{263} normal block at 0x000001A8CFB155D0, 16 bytes long.
 Data: < [&#177;&#207;&#168;           > 90 5B B1 CF A8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A8CFB154E0, 16 bytes long.
 Data: <h[&#177;&#207;&#168;           > 68 5B B1 CF A8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A8CFB10590, 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 0x000001A8CFB15490, 16 bytes long.
 Data: <@[&#177;&#207;&#168;           > 40 5B B1 CF A8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A8CFB15B40, 992 bytes long.
 Data: < T&#177;&#207;&#168;     &#177;&#207;&#168;   > 90 54 B1 CF A8 01 00 00 90 05 B1 CF A8 01 00 00 
{95} normal block at 0x000001A8CFB10E90, 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 0x000001A8CFB0CD70, 16 bytes long.
 Data: <06&#177;&#207;&#168;           > 30 36 B1 CF A8 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001A8CFB13630, 40 bytes long.
 Data: <p&#205;&#176;&#207;&#168;     &#177;&#207;&#168;   > 70 CD B0 CF A8 01 00 00 90 0E B1 CF A8 01 00 00 
{72} normal block at 0x000001A8CFB0C870, 16 bytes long.
 Data: < &#234;&#167;	&#246;           > 80 EA A7 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001A8CFB0CD20, 16 bytes long.
 Data: <@&#233;&#167;	&#246;           > 40 E9 A7 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A8CFB0CF00, 16 bytes long.
 Data: <&#248;W&#164;	&#246;           > F8 57 A4 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A8CFB0C640, 16 bytes long.
 Data: <&#216;W&#164;	&#246;           > D8 57 A4 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A8CFB0CEB0, 16 bytes long.
 Data: <P &#164;	&#246;           > 50 04 A4 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A8CFB0D3B0, 16 bytes long.
 Data: <0 &#164;	&#246;           > 30 04 A4 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A8CFB0CCD0, 16 bytes long.
 Data: <&#224; &#164;	&#246;           > E0 02 A4 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A8CFB0CAF0, 16 bytes long.
 Data: <  &#164;	&#246;           > 10 04 A4 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A8CFB0CA50, 16 bytes long.
 Data: <p &#164;	&#246;           > 70 04 A4 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A8CFB0CE60, 16 bytes long.
 Data: < &#192;&#162;	&#246;           > 18 C0 A2 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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