Task 38583673

Name PFKFB3_A25_A40_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND5424_0
Workunit 31547750
Created 14 Dec 2025, 12:47:02 UTC
Sent 14 Dec 2025, 12:47:17 UTC
Report deadline 19 Dec 2025, 12:47:17 UTC
Received 17 Dec 2025, 21:03:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643186
Run time 7 hours 21 min 20 sec
CPU time 7 hours 13 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,123.85 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 832.40 MB
Peak swap size 11.56 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
00:34:17 (9340): wrapper (7.9.26016): starting
00:34:17 (9340): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A40_0.pdb
QB_A25_A40_0.xml
QB_A25_A40_equil.pdb
QB_A25_A40.inpcrd
QB_A25_A40_input.yaml
QB_A25_A40_mdlambda.pdb
QB_A25_A40_min.pdb
QB_A25_A40_npt.pdb
QB_A25_A40.pdb
QB_A25_A40.prmtop
QB_A25_A40_sys.xml
QB_A25_A40_therm.pdb
run.bat
run.sh
00:34:19 (9340): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:34:19 (9340): 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\12\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\12\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
07:54:47 (9340): C:/Windows/system32/cmd.exe exited; CPU time 26006.078125
07:54:47 (9340): 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: 508018437 bytes.
Dumping objects ->
{3835467} normal block at 0x0000021385754D90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835456} normal block at 0x0000021385754D20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835445} normal block at 0x0000021385754CB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835434} normal block at 0x0000021385754A80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835423} normal block at 0x0000021385754930, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835392} normal block at 0x0000021387498A00, 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) : {3835379} normal block at 0x000002138574CE30, 8 bytes long.
 Data: <  p&#133;    > 00 00 70 85 13 02 00 00 
{3833943} normal block at 0x000002138574D060, 8 bytes long.
 Data: < 'O&#135;    > 20 27 4F 87 13 02 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x0000021385740430, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021385742570, 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 0x0000021385755610, 16 bytes long.
 Data: < eu&#133;            > 88 65 75 85 13 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000213857554D0, 16 bytes long.
 Data: <`eu&#133;            > 60 65 75 85 13 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021385751130, 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 0x0000021385755ED0, 16 bytes long.
 Data: <8eu&#133;            > 38 65 75 85 13 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021385755E80, 16 bytes long.
 Data: < eu&#133;            > 10 65 75 85 13 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000213857561F0, 16 bytes long.
 Data: <&#232;du&#133;            > E8 64 75 85 13 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000213857552A0, 16 bytes long.
 Data: <&#192;du&#133;            > C0 64 75 85 13 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021385754700, 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 0x0000021385755480, 16 bytes long.
 Data: <&#168;&#180;s&#133;            > A8 B4 73 85 13 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021385751070, 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 0x0000021385755700, 16 bytes long.
 Data: < &#180;s&#133;            > 80 B4 73 85 13 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000213857561A0, 16 bytes long.
 Data: <X&#180;s&#133;            > 58 B4 73 85 13 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021385755D90, 16 bytes long.
 Data: <0&#180;s&#133;            > 30 B4 73 85 13 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021385755C50, 16 bytes long.
 Data: < &#180;s&#133;            > 08 B4 73 85 13 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021385755C00, 16 bytes long.
 Data: <&#224;&#179;s&#133;            > E0 B3 73 85 13 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021385755BB0, 16 bytes long.
 Data: <&#184;&#179;s&#133;            > B8 B3 73 85 13 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021385751190, 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 0x00000213857555C0, 16 bytes long.
 Data: < &#179;s&#133;            > 90 B3 73 85 13 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002138573B390, 320 bytes long.
 Data: <&#192;Uu&#133;      u&#133;    > C0 55 75 85 13 02 00 00 90 11 75 85 13 02 00 00 
{267} normal block at 0x0000021385755930, 16 bytes long.
 Data: <&#160;du&#133;            > A0 64 75 85 13 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021385755CF0, 16 bytes long.
 Data: <xdu&#133;            > 78 64 75 85 13 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021385750CB0, 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 0x0000021385755430, 16 bytes long.
 Data: <Pdu&#133;            > 50 64 75 85 13 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021385750EF0, 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 0x0000021385755E30, 16 bytes long.
 Data: < cu&#133;            > 98 63 75 85 13 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000213857557F0, 16 bytes long.
 Data: <pcu&#133;            > 70 63 75 85 13 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021385755570, 16 bytes long.
 Data: <Hcu&#133;            > 48 63 75 85 13 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000213857553E0, 16 bytes long.
 Data: < cu&#133;            > 20 63 75 85 13 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021385755DE0, 16 bytes long.
 Data: <&#248;bu&#133;            > F8 62 75 85 13 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021385756150, 16 bytes long.
 Data: <&#208;bu&#133;            > D0 62 75 85 13 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000021385755A20, 16 bytes long.
 Data: <&#224;Gu&#133;            > E0 47 75 85 13 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000213857547E0, 40 bytes long.
 Data: < Zu&#133;     &#138;I&#135;    > 20 5A 75 85 13 02 00 00 00 8A 49 87 13 02 00 00 
{253} normal block at 0x00000213857559D0, 16 bytes long.
 Data: <&#176;bu&#133;            > B0 62 75 85 13 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000021385755B10, 16 bytes long.
 Data: < bu&#133;            > 88 62 75 85 13 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000021385750770, 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 0x0000021385755980, 16 bytes long.
 Data: <`bu&#133;            > 60 62 75 85 13 02 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x0000021385756260, 992 bytes long.
 Data: < Yu&#133;    p u&#133;    > 80 59 75 85 13 02 00 00 70 07 75 85 13 02 00 00 
{85} normal block at 0x00000213857507D0, 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 0x000002138574CDE0, 16 bytes long.
 Data: <0&#232;s&#133;            > 30 E8 73 85 13 02 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000002138573E830, 40 bytes long.
 Data: <&#224;&#205;t&#133;    &#208; u&#133;    > E0 CD 74 85 13 02 00 00 D0 07 75 85 13 02 00 00 
{62} normal block at 0x000002138574DB50, 16 bytes long.
 Data: < &#234; &#182;&#246;           > 80 EA 98 B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002138574CD40, 16 bytes long.
 Data: <@&#233; &#182;&#246;           > 40 E9 98 B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002138574D5B0, 16 bytes long.
 Data: <&#248;W&#149;&#182;&#246;           > F8 57 95 B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002138574CCF0, 16 bytes long.
 Data: <&#216;W&#149;&#182;&#246;           > D8 57 95 B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002138574D240, 16 bytes long.
 Data: <P &#149;&#182;&#246;           > 50 04 95 B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002138574D790, 16 bytes long.
 Data: <0 &#149;&#182;&#246;           > 30 04 95 B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002138574CF20, 16 bytes long.
 Data: <&#224; &#149;&#182;&#246;           > E0 02 95 B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002138574CE80, 16 bytes long.
 Data: <  &#149;&#182;&#246;           > 10 04 95 B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002138574DB00, 16 bytes long.
 Data: <p &#149;&#182;&#246;           > 70 04 95 B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000002138574CCA0, 16 bytes long.
 Data: < &#192;&#147;&#182;&#246;           > 18 C0 93 B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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