Task 38583762

Name PFKFB3_A31_A38_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-4-5-RND8935_0
Workunit 31547812
Created 14 Dec 2025, 15:39:03 UTC
Sent 14 Dec 2025, 15:39:08 UTC
Report deadline 19 Dec 2025, 15:39:08 UTC
Received 17 Dec 2025, 21:13:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643002
Run time 6 hours 59 min 17 sec
CPU time 6 hours 53 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 19,179.44 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 788.07 MB
Peak swap size 13.07 GB
Peak disk usage 3.71 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:28:11 (24388): wrapper (7.9.26016): starting
08:28:11 (24388): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A38_0.pdb
QB_A31_A38_0.xml
QB_A31_A38_equil.pdb
QB_A31_A38.inpcrd
QB_A31_A38_input.yaml
QB_A31_A38_mdlambda.pdb
QB_A31_A38_min.pdb
QB_A31_A38_npt.pdb
QB_A31_A38.pdb
QB_A31_A38.prmtop
QB_A31_A38_sys.xml
QB_A31_A38_therm.pdb
run.bat
run.sh
08:28:35 (24388): Library/usr/bin/tar.exe exited; CPU time 0.109375
08:28:35 (24388): 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\1\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\1\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
15:27:19 (24388): C:/Windows/system32/cmd.exe exited; CPU time 24801.859375
15:27:19 (24388): 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: 574074817 bytes.
Dumping objects ->
{3835421} normal block at 0x0000020747AC45B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835410} normal block at 0x0000020747AC43F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835399} normal block at 0x0000020747AC42A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835388} normal block at 0x0000020747AC4540, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835377} normal block at 0x0000020747AC4700, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835346} normal block at 0x00000207497C3AB0, 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) : {3835333} normal block at 0x0000020747ABD410, 8 bytes long.
 Data: <  &#168;G    > 00 00 A8 47 07 02 00 00 
{3833951} normal block at 0x0000020747ABCFB0, 8 bytes long.
 Data: < &#213;&#170;G    > 00 D5 AA 47 07 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000020747AB1C80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020747AAF1B0, 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 0x0000020747AC5540, 16 bytes long.
 Data: < a&#172;G            > 98 61 AC 47 07 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020747AC54F0, 16 bytes long.
 Data: <pa&#172;G            > 70 61 AC 47 07 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020747AC0BC0, 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 0x0000020747AC5590, 16 bytes long.
 Data: <Ha&#172;G            > 48 61 AC 47 07 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020747AC4FA0, 16 bytes long.
 Data: < a&#172;G            > 20 61 AC 47 07 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020747AC59A0, 16 bytes long.
 Data: <&#248;`&#172;G            > F8 60 AC 47 07 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020747AC5400, 16 bytes long.
 Data: <&#208;`&#172;G            > D0 60 AC 47 07 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020747AC47E0, 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 0x0000020747AC5950, 16 bytes long.
 Data: <&#184;&#178;&#170;G            > B8 B2 AA 47 07 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020747AC1040, 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 0x0000020747AC59F0, 16 bytes long.
 Data: < &#178;&#170;G            > 90 B2 AA 47 07 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020747AC5DB0, 16 bytes long.
 Data: <h&#178;&#170;G            > 68 B2 AA 47 07 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020747AC58B0, 16 bytes long.
 Data: <@&#178;&#170;G            > 40 B2 AA 47 07 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020747AC5A40, 16 bytes long.
 Data: < &#178;&#170;G            > 18 B2 AA 47 07 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020747AC5BD0, 16 bytes long.
 Data: <&#240;&#177;&#170;G            > F0 B1 AA 47 07 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020747AC5180, 16 bytes long.
 Data: <&#200;&#177;&#170;G            > C8 B1 AA 47 07 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020747AC0560, 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 0x0000020747AC5360, 16 bytes long.
 Data: <&#160;&#177;&#170;G            > A0 B1 AA 47 07 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020747AAB1A0, 320 bytes long.
 Data: <`S&#172;G    ` &#172;G    > 60 53 AC 47 07 02 00 00 60 05 AC 47 07 02 00 00 
{271} normal block at 0x0000020747AC50E0, 16 bytes long.
 Data: <&#176;`&#172;G            > B0 60 AC 47 07 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020747AC4F50, 16 bytes long.
 Data: < `&#172;G            > 88 60 AC 47 07 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020747AC0800, 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 0x0000020747AC5040, 16 bytes long.
 Data: <``&#172;G            > 60 60 AC 47 07 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020747AC1160, 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 0x0000020747AC5AE0, 16 bytes long.
 Data: <&#168;_&#172;G            > A8 5F AC 47 07 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020747AC5860, 16 bytes long.
 Data: < _&#172;G            > 80 5F AC 47 07 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020747AC5B80, 16 bytes long.
 Data: <X_&#172;G            > 58 5F AC 47 07 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020747AC5810, 16 bytes long.
 Data: <0_&#172;G            > 30 5F AC 47 07 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020747AC52C0, 16 bytes long.
 Data: < _&#172;G            > 08 5F AC 47 07 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020747AC57C0, 16 bytes long.
 Data: <&#224;^&#172;G            > E0 5E AC 47 07 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020747AC5A90, 16 bytes long.
 Data: <`D&#172;G            > 60 44 AC 47 07 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020747AC4460, 40 bytes long.
 Data: < Z&#172;G    &#176;:|I    > 90 5A AC 47 07 02 00 00 B0 3A 7C 49 07 02 00 00 
{257} normal block at 0x0000020747AC5450, 16 bytes long.
 Data: <&#192;^&#172;G            > C0 5E AC 47 07 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020747AC5770, 16 bytes long.
 Data: < ^&#172;G            > 98 5E AC 47 07 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000020747AC0920, 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 0x0000020747AC4F00, 16 bytes long.
 Data: <p^&#172;G            > 70 5E AC 47 07 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000020747AC5E70, 992 bytes long.
 Data: < O&#172;G     	&#172;G    > 00 4F AC 47 07 02 00 00 20 09 AC 47 07 02 00 00 
{89} normal block at 0x0000020747AC0860, 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 0x0000020747ABD0F0, 16 bytes long.
 Data: <0&#218;&#170;G            > 30 DA AA 47 07 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000020747AADA30, 40 bytes long.
 Data: <&#240;&#208;&#171;G    ` &#172;G    > F0 D0 AB 47 07 02 00 00 60 08 AC 47 07 02 00 00 
{66} normal block at 0x0000020747ABCBA0, 16 bytes long.
 Data: < &#234;t&#226;&#246;           > 80 EA 74 E2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020747ABD500, 16 bytes long.
 Data: <@&#233;t&#226;&#246;           > 40 E9 74 E2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020747ABD2D0, 16 bytes long.
 Data: <&#248;Wq&#226;&#246;           > F8 57 71 E2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020747ABD640, 16 bytes long.
 Data: <&#216;Wq&#226;&#246;           > D8 57 71 E2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020747ABCD80, 16 bytes long.
 Data: <P q&#226;&#246;           > 50 04 71 E2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020747ABD910, 16 bytes long.
 Data: <0 q&#226;&#246;           > 30 04 71 E2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020747ABD6E0, 16 bytes long.
 Data: <&#224; q&#226;&#246;           > E0 02 71 E2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000020747ABCC90, 16 bytes long.
 Data: <  q&#226;&#246;           > 10 04 71 E2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000020747ABD5A0, 16 bytes long.
 Data: <p q&#226;&#246;           > 70 04 71 E2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000020747ABD140, 16 bytes long.
 Data: < &#192;o&#226;&#246;           > 18 C0 6F E2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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