Task 38583390

Name PFKFB3_A28_A37_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND6148_0
Workunit 31547528
Created 14 Dec 2025, 3:35:44 UTC
Sent 14 Dec 2025, 3:35:47 UTC
Report deadline 19 Dec 2025, 3:35:47 UTC
Received 14 Dec 2025, 10:02:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648022
Run time 6 hours 18 min 16 sec
CPU time 6 hours 18 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 18,993.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 851.48 MB
Peak swap size 10.12 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:38:32 (28788): wrapper (7.9.26016): starting
05:38:32 (28788): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A37_0.pdb
QB_A28_A37_0.xml
QB_A28_A37_equil.pdb
QB_A28_A37.inpcrd
QB_A28_A37_input.yaml
QB_A28_A37_mdlambda.pdb
QB_A28_A37_min.pdb
QB_A28_A37_npt.pdb
QB_A28_A37.pdb
QB_A28_A37.prmtop
QB_A28_A37_sys.xml
QB_A28_A37_therm.pdb
run.bat
run.sh
05:38:33 (28788): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:38:33 (28788): 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\19\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\19\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
11:52:46 (28788): C:/Windows/system32/cmd.exe exited; CPU time 22696.156250
11:52:46 (28788): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 498882535 bytes.
Dumping objects ->
{3835483} normal block at 0x0000021F8944D140, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835472} normal block at 0x0000021F87754E80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835461} normal block at 0x0000021F87754EF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835450} normal block at 0x0000021F87754B70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835439} normal block at 0x0000021F87754B00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835408} normal block at 0x0000021F8949B770, 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) : {3835395} normal block at 0x0000021F8774E030, 8 bytes long.
 Data: <  &#193;&#135;    > 00 00 C1 87 1F 02 00 00 
{3833959} normal block at 0x0000021F8774E170, 8 bytes long.
 Data: < &#214;s&#135;    > 90 D6 73 87 1F 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000021F87742080, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000021F8773F2B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000021F877557F0, 16 bytes long.
 Data: < eu&#135;            > 88 65 75 87 1F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021F87755C50, 16 bytes long.
 Data: <`eu&#135;            > 60 65 75 87 1F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021F877517C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000021F87755890, 16 bytes long.
 Data: <8eu&#135;            > 38 65 75 87 1F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021F877560B0, 16 bytes long.
 Data: < eu&#135;            > 10 65 75 87 1F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021F87755520, 16 bytes long.
 Data: <&#232;du&#135;            > E8 64 75 87 1F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021F877552F0, 16 bytes long.
 Data: <&#192;du&#135;            > C0 64 75 87 1F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021F87754CC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000021F87755610, 16 bytes long.
 Data: <H&#180;s&#135;            > 48 B4 73 87 1F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021F87752480, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000021F87756060, 16 bytes long.
 Data: < &#180;s&#135;            > 20 B4 73 87 1F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021F87755C00, 16 bytes long.
 Data: <&#248;&#179;s&#135;            > F8 B3 73 87 1F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021F87755A70, 16 bytes long.
 Data: <&#208;&#179;s&#135;            > D0 B3 73 87 1F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021F877557A0, 16 bytes long.
 Data: <&#168;&#179;s&#135;            > A8 B3 73 87 1F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021F87755E30, 16 bytes long.
 Data: < &#179;s&#135;            > 80 B3 73 87 1F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021F87755930, 16 bytes long.
 Data: <X&#179;s&#135;            > 58 B3 73 87 1F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021F87751B80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000021F877561F0, 16 bytes long.
 Data: <0&#179;s&#135;            > 30 B3 73 87 1F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021F8773B330, 320 bytes long.
 Data: <&#240;au&#135;      u&#135;    > F0 61 75 87 1F 02 00 00 80 1B 75 87 1F 02 00 00 
{275} normal block at 0x0000021F87756010, 16 bytes long.
 Data: <&#160;du&#135;            > A0 64 75 87 1F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021F87755AC0, 16 bytes long.
 Data: <xdu&#135;            > 78 64 75 87 1F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021F87751E80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000021F87755A20, 16 bytes long.
 Data: <Pdu&#135;            > 50 64 75 87 1F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021F877518E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000021F87755ED0, 16 bytes long.
 Data: < cu&#135;            > 98 63 75 87 1F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021F877561A0, 16 bytes long.
 Data: <pcu&#135;            > 70 63 75 87 1F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021F87755430, 16 bytes long.
 Data: <Hcu&#135;            > 48 63 75 87 1F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021F87755F70, 16 bytes long.
 Data: < cu&#135;            > 20 63 75 87 1F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021F87755BB0, 16 bytes long.
 Data: <&#248;bu&#135;            > F8 62 75 87 1F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021F87755750, 16 bytes long.
 Data: <&#208;bu&#135;            > D0 62 75 87 1F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021F87755980, 16 bytes long.
 Data: < Qu&#135;            > 20 51 75 87 1F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021F87755120, 40 bytes long.
 Data: < Yu&#135;    p&#183;I&#137;    > 80 59 75 87 1F 02 00 00 70 B7 49 89 1F 02 00 00 
{261} normal block at 0x0000021F87756150, 16 bytes long.
 Data: <&#176;bu&#135;            > B0 62 75 87 1F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021F87755B10, 16 bytes long.
 Data: < bu&#135;            > 88 62 75 87 1F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021F87752420, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000021F877552A0, 16 bytes long.
 Data: <`bu&#135;            > 60 62 75 87 1F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021F87756260, 992 bytes long.
 Data: <&#160;Ru&#135;     $u&#135;    > A0 52 75 87 1F 02 00 00 20 24 75 87 1F 02 00 00 
{93} normal block at 0x0000021F87751760, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000021F8774E850, 16 bytes long.
 Data: <&#176;&#226;s&#135;            > B0 E2 73 87 1F 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000021F8773E2B0, 40 bytes long.
 Data: <P&#232;t&#135;    ` u&#135;    > 50 E8 74 87 1F 02 00 00 60 17 75 87 1F 02 00 00 
{70} normal block at 0x0000021F8774E7B0, 16 bytes long.
 Data: < &#234;&#209;(&#247;           > 80 EA D1 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021F8774DE00, 16 bytes long.
 Data: <@&#233;&#209;(&#247;           > 40 E9 D1 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021F8774E490, 16 bytes long.
 Data: <&#248;W&#206;(&#247;           > F8 57 CE 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021F8774DE50, 16 bytes long.
 Data: <&#216;W&#206;(&#247;           > D8 57 CE 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021F8774E210, 16 bytes long.
 Data: <P &#206;(&#247;           > 50 04 CE 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021F8774E760, 16 bytes long.
 Data: <0 &#206;(&#247;           > 30 04 CE 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021F8774E120, 16 bytes long.
 Data: <&#224; &#206;(&#247;           > E0 02 CE 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021F8774E580, 16 bytes long.
 Data: <  &#206;(&#247;           > 10 04 CE 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021F8774DCC0, 16 bytes long.
 Data: <p &#206;(&#247;           > 70 04 CE 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021F8774E530, 16 bytes long.
 Data: < &#192;&#204;(&#247;           > 18 C0 CC 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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