Task 38602092

Name p38_A09_A08_r0_1-QUICO_ATM_GAFF2_NAGL_p38-2-6-RND9507_0
Workunit 31556556
Created 9 Apr 2026, 21:13:54 UTC
Sent 9 Apr 2026, 21:14:13 UTC
Report deadline 14 Apr 2026, 21:14:13 UTC
Received 10 Apr 2026, 5:00:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 577462
Run time 6 hours 57 min 11 sec
CPU time 6 hours 18 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,884.56 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 636.17 MB
Peak swap size 2.21 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
00:04:15 (15964): wrapper (7.9.26016): starting
00:04:15 (15964): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A08_0.pdb
QB_A09_A08_0.xml
QB_A09_A08.inpcrd
QB_A09_A08_input.yaml
QB_A09_A08.pdb
QB_A09_A08.prmtop
QB_A09_A08_sys.xml
run.bat
run.sh
00:04:18 (15964): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:04:18 (15964): 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
06:59:04 (15964): C:/Windows/system32/cmd.exe exited; CPU time 22707.515625
06:59:04 (15964): 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: 363188711 bytes.
Dumping objects ->
{3835251} normal block at 0x000001CF69350B50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x000001CF693511E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x000001CF693513A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835218} normal block at 0x000001CF69350990, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x000001CF693512C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835176} normal block at 0x000001CF6944BB20, 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) : {3835162} normal block at 0x000001CF679D64B0, 8 bytes long.
 Data: <  &#145;g&#207;   > 00 00 91 67 CF 01 00 00 
{3833951} normal block at 0x000001CF679D6460, 8 bytes long.
 Data: < YVi&#207;   > 80 59 56 69 CF 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001CF679E0AF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CF679C5CF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001CF679E22B0, 16 bytes long.
 Data: < 1&#158;g&#207;           > 98 31 9E 67 CF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CF679E2080, 16 bytes long.
 Data: <p1&#158;g&#207;           > 70 31 9E 67 CF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CF679DC6F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001CF679E1DB0, 16 bytes long.
 Data: <H1&#158;g&#207;           > 48 31 9E 67 CF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CF679E2030, 16 bytes long.
 Data: < 1&#158;g&#207;           > 20 31 9E 67 CF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CF679E25D0, 16 bytes long.
 Data: <&#248;0&#158;g&#207;           > F8 30 9E 67 CF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CF679E2260, 16 bytes long.
 Data: <&#208;0&#158;g&#207;           > D0 30 9E 67 CF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CF679DAF90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001CF679E23F0, 16 bytes long.
 Data: < \&#156;g&#207;           > 88 5C 9C 67 CF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CF679DC570, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001CF679E1A90, 16 bytes long.
 Data: <`\&#156;g&#207;           > 60 5C 9C 67 CF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CF679E1A40, 16 bytes long.
 Data: <8\&#156;g&#207;           > 38 5C 9C 67 CF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CF679E2850, 16 bytes long.
 Data: < \&#156;g&#207;           > 10 5C 9C 67 CF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CF679E23A0, 16 bytes long.
 Data: <&#232;[&#156;g&#207;           > E8 5B 9C 67 CF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CF679E1950, 16 bytes long.
 Data: <&#192;[&#156;g&#207;           > C0 5B 9C 67 CF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CF679E2210, 16 bytes long.
 Data: < [&#156;g&#207;           > 98 5B 9C 67 CF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CF679DCCF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001CF679E1FE0, 16 bytes long.
 Data: <p[&#156;g&#207;           > 70 5B 9C 67 CF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CF679C5B70, 320 bytes long.
 Data: <&#224; &#158;g&#207;   &#240;&#204; g&#207;   > E0 1F 9E 67 CF 01 00 00 F0 CC 9D 67 CF 01 00 00 
{271} normal block at 0x000001CF679E1BD0, 16 bytes long.
 Data: <&#176;0&#158;g&#207;           > B0 30 9E 67 CF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CF679E2710, 16 bytes long.
 Data: < 0&#158;g&#207;           > 88 30 9E 67 CF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CF679DC930, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001CF679E19F0, 16 bytes long.
 Data: <`0&#158;g&#207;           > 60 30 9E 67 CF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CF679DCE10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001CF679E1B80, 16 bytes long.
 Data: <&#168;/&#158;g&#207;           > A8 2F 9E 67 CF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CF679E26C0, 16 bytes long.
 Data: < /&#158;g&#207;           > 80 2F 9E 67 CF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CF679E1E00, 16 bytes long.
 Data: <X/&#158;g&#207;           > 58 2F 9E 67 CF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CF679E27B0, 16 bytes long.
 Data: <0/&#158;g&#207;           > 30 2F 9E 67 CF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CF679E1CC0, 16 bytes long.
 Data: < /&#158;g&#207;           > 08 2F 9E 67 CF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CF679E1EA0, 16 bytes long.
 Data: <&#224;.&#158;g&#207;           > E0 2E 9E 67 CF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CF679E2670, 16 bytes long.
 Data: < &#175; g&#207;           > 20 AF 9D 67 CF 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001CF679DAF20, 40 bytes long.
 Data: <p&&#158;g&#207;    &#187;Di&#207;   > 70 26 9E 67 CF 01 00 00 20 BB 44 69 CF 01 00 00 
{257} normal block at 0x000001CF679E2350, 16 bytes long.
 Data: <&#192;.&#158;g&#207;           > C0 2E 9E 67 CF 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001CF679E1F90, 16 bytes long.
 Data: < .&#158;g&#207;           > 98 2E 9E 67 CF 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001CF679DC8D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001CF679E1F40, 16 bytes long.
 Data: <p.&#158;g&#207;           > 70 2E 9E 67 CF 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001CF679E2E70, 992 bytes long.
 Data: <@ &#158;g&#207;   &#208;&#200; g&#207;   > 40 1F 9E 67 CF 01 00 00 D0 C8 9D 67 CF 01 00 00 
{89} normal block at 0x000001CF679DCDB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001CF679D65F0, 16 bytes long.
 Data: <@&#174; g&#207;           > 40 AE 9D 67 CF 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001CF679DAE40, 40 bytes long.
 Data: <&#240;e g&#207;   &#176;&#205; g&#207;   > F0 65 9D 67 CF 01 00 00 B0 CD 9D 67 CF 01 00 00 
{66} normal block at 0x000001CF679D5FB0, 16 bytes long.
 Data: < &#234;2&#231;&#246;           > 80 EA 32 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CF679D6410, 16 bytes long.
 Data: <@&#233;2&#231;&#246;           > 40 E9 32 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CF679D6A50, 16 bytes long.
 Data: <&#248;W/&#231;&#246;           > F8 57 2F E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CF679D6910, 16 bytes long.
 Data: <&#216;W/&#231;&#246;           > D8 57 2F E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CF679D6730, 16 bytes long.
 Data: <P /&#231;&#246;           > 50 04 2F E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CF679D6320, 16 bytes long.
 Data: <0 /&#231;&#246;           > 30 04 2F E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001CF679D6D70, 16 bytes long.
 Data: <&#224; /&#231;&#246;           > E0 02 2F E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001CF679D60F0, 16 bytes long.
 Data: <  /&#231;&#246;           > 10 04 2F E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001CF679D6190, 16 bytes long.
 Data: <p /&#231;&#246;           > 70 04 2F E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001CF679D61E0, 16 bytes long.
 Data: < &#192;-&#231;&#246;           > 18 C0 2D E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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