Task 38582928

Name PFKFB3_A07_A32_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND5391_0
Workunit 31547157
Created 13 Dec 2025, 15:05:43 UTC
Sent 13 Dec 2025, 15:05:52 UTC
Report deadline 18 Dec 2025, 15:05:52 UTC
Received 13 Dec 2025, 23:56:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 558169
Run time 5 hours 53 min 28 sec
CPU time 5 hours 32 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,918.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 797.00 MB
Peak swap size 10.09 GB
Peak disk usage 3.71 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:53:47 (10772): wrapper (7.9.26016): starting
18:53:47 (10772): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A32_0.pdb
QB_A07_A32_0.xml
QB_A07_A32_equil.pdb
QB_A07_A32.inpcrd
QB_A07_A32_input.yaml
QB_A07_A32_mdlambda.pdb
QB_A07_A32_min.pdb
QB_A07_A32_npt.pdb
QB_A07_A32.pdb
QB_A07_A32.prmtop
QB_A07_A32_sys.xml
QB_A07_A32_therm.pdb
run.bat
run.sh
18:53:49 (10772): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:53:49 (10772): 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\25\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: Retrying (Retry(total=4, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ConnectTimeoutError(<pip._vendor.urllib3.connection.HTTPSConnection object at 0x0000014C69D225D0>, 'Connection to pypi.org timed out. (connect timeout=15)')': /simple/atom-openmm/
WARNING: Retrying (Retry(total=3, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ConnectTimeoutError(<pip._vendor.urllib3.connection.HTTPSConnection object at 0x0000014C69D23050>, 'Connection to pypi.org timed out. (connect timeout=15)')': /simple/atom-openmm/
WARNING: Retrying (Retry(total=2, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ConnectTimeoutError(<pip._vendor.urllib3.connection.HTTPSConnection object at 0x0000014C69D23AD0>, 'Connection to pypi.org timed out. (connect timeout=15)')': /simple/atom-openmm/
  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\25\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
00:46:03 (10772): C:/Windows/system32/cmd.exe exited; CPU time 19962.578125
00:46:03 (10772): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 364893909 bytes.
Dumping objects ->
{3835487} normal block at 0x00000170C3CABD20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835476} normal block at 0x00000170C3CABE00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835465} normal block at 0x00000170C3CABC40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835454} normal block at 0x00000170C3CABAF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835443} normal block at 0x00000170C3CAC3B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835412} normal block at 0x00000170C5AEF230, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835401} normal block at 0x00000170C3CDDAC0, 141 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) : {3835398} normal block at 0x00000170C3C7EEC0, 8 bytes long.
 Data: <  (&#196;p   > 00 00 28 C4 70 01 00 00 
{3834667} normal block at 0x00000170C3CDD920, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833971} normal block at 0x00000170C3C7E920, 8 bytes long.
 Data: < &#232;&#198;&#195;p   > 20 E8 C6 C3 70 01 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x00000170C3C72CD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000170C3C6F8C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x00000170C3C88CC0, 16 bytes long.
 Data: <&#168;&#149;&#200;&#195;p           > A8 95 C8 C3 70 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000170C3C88EA0, 16 bytes long.
 Data: < &#149;&#200;&#195;p           > 80 95 C8 C3 70 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000170C3C80D40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x00000170C3C88C20, 16 bytes long.
 Data: <X&#149;&#200;&#195;p           > 58 95 C8 C3 70 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000170C3C88B80, 16 bytes long.
 Data: <0&#149;&#200;&#195;p           > 30 95 C8 C3 70 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000170C3C88B30, 16 bytes long.
 Data: < &#149;&#200;&#195;p           > 08 95 C8 C3 70 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000170C3C88DB0, 16 bytes long.
 Data: <&#224;&#148;&#200;&#195;p           > E0 94 C8 C3 70 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000170C3C86D10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x00000170C3C88A90, 16 bytes long.
 Data: <X &#199;&#195;p           > 58 1D C7 C3 70 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000170C3C80620, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x00000170C3C889A0, 16 bytes long.
 Data: <0 &#199;&#195;p           > 30 1D C7 C3 70 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000170C3C888B0, 16 bytes long.
 Data: <  &#199;&#195;p           > 08 1D C7 C3 70 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000170C3C88860, 16 bytes long.
 Data: <&#224; &#199;&#195;p           > E0 1C C7 C3 70 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000170C3C887C0, 16 bytes long.
 Data: <&#184; &#199;&#195;p           > B8 1C C7 C3 70 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000170C3C88950, 16 bytes long.
 Data: <  &#199;&#195;p           > 90 1C C7 C3 70 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000170C3C88720, 16 bytes long.
 Data: <h &#199;&#195;p           > 68 1C C7 C3 70 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000170C3C80B00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x00000170C3C886D0, 16 bytes long.
 Data: <@ &#199;&#195;p           > 40 1C C7 C3 70 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000170C3C71C40, 320 bytes long.
 Data: <&#208;&#134;&#200;&#195;p     &#200;&#195;p   > D0 86 C8 C3 70 01 00 00 00 0B C8 C3 70 01 00 00 
{281} normal block at 0x00000170C3C88C70, 16 bytes long.
 Data: <&#192;&#148;&#200;&#195;p           > C0 94 C8 C3 70 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000170C3C88680, 16 bytes long.
 Data: < &#148;&#200;&#195;p           > 98 94 C8 C3 70 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000170C3C80320, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x00000170C3C88630, 16 bytes long.
 Data: <p&#148;&#200;&#195;p           > 70 94 C8 C3 70 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000170C3C807A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x00000170C3C88590, 16 bytes long.
 Data: <&#184;&#147;&#200;&#195;p           > B8 93 C8 C3 70 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000170C3C885E0, 16 bytes long.
 Data: < &#147;&#200;&#195;p           > 90 93 C8 C3 70 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000170C3C88540, 16 bytes long.
 Data: <h&#147;&#200;&#195;p           > 68 93 C8 C3 70 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000170C3C884F0, 16 bytes long.
 Data: <@&#147;&#200;&#195;p           > 40 93 C8 C3 70 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000170C3C88400, 16 bytes long.
 Data: < &#147;&#200;&#195;p           > 18 93 C8 C3 70 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000170C3C883B0, 16 bytes long.
 Data: <&#240;&#146;&#200;&#195;p           > F0 92 C8 C3 70 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000170C3C889F0, 16 bytes long.
 Data: <&#160;l&#200;&#195;p           > A0 6C C8 C3 70 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000170C3C86CA0, 40 bytes long.
 Data: <&#240;&#137;&#200;&#195;p   0&#242;&#174;&#197;p   > F0 89 C8 C3 70 01 00 00 30 F2 AE C5 70 01 00 00 
{267} normal block at 0x00000170C3C88360, 16 bytes long.
 Data: <&#208;&#146;&#200;&#195;p           > D0 92 C8 C3 70 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000170C3C88450, 16 bytes long.
 Data: <&#168;&#146;&#200;&#195;p           > A8 92 C8 C3 70 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000170C3C80CE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x00000170C3C88F40, 16 bytes long.
 Data: < &#146;&#200;&#195;p           > 80 92 C8 C3 70 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000170C3C89280, 992 bytes long.
 Data: <@ &#200;&#195;p   &#224; &#200;&#195;p   > 40 8F C8 C3 70 01 00 00 E0 0C C8 C3 70 01 00 00 
{99} normal block at 0x00000170C3C80C80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x00000170C3C7E010, 16 bytes long.
 Data: <&#240;m&#200;&#195;p           > F0 6D C8 C3 70 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x00000170C3C86DF0, 40 bytes long.
 Data: < &#224;&#199;&#195;p     &#200;&#195;p   > 10 E0 C7 C3 70 01 00 00 80 0C C8 C3 70 01 00 00 
{76} normal block at 0x00000170C3C7EE70, 16 bytes long.
 Data: < &#234;k &#246;           > 80 EA 6B 9D F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000170C3C7EE20, 16 bytes long.
 Data: <@&#233;k &#246;           > 40 E9 6B 9D F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000170C3C7EDD0, 16 bytes long.
 Data: <&#248;Wh &#246;           > F8 57 68 9D F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000170C3C7E8D0, 16 bytes long.
 Data: <&#216;Wh &#246;           > D8 57 68 9D F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000170C3C7DFC0, 16 bytes long.
 Data: <P h &#246;           > 50 04 68 9D F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000170C3C7E380, 16 bytes long.
 Data: <0 h &#246;           > 30 04 68 9D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000170C3C7E740, 16 bytes long.
 Data: <&#224; h &#246;           > E0 02 68 9D F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000170C3C7EAB0, 16 bytes long.
 Data: <  h &#246;           > 10 04 68 9D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000170C3C7E510, 16 bytes long.
 Data: <p h &#246;           > 70 04 68 9D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000170C3C7ED80, 16 bytes long.
 Data: < &#192;f &#246;           > 18 C0 66 9D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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