Task 38583590

Name PFKFB3_A12_A08_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND9737_0
Workunit 31547685
Created 14 Dec 2025, 9:40:09 UTC
Sent 14 Dec 2025, 9:40:12 UTC
Report deadline 19 Dec 2025, 9:40:12 UTC
Received 14 Dec 2025, 14:43:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637469
Run time 3 hours 18 min 53 sec
CPU time 3 hours 18 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,520.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 744.54 MB
Peak swap size 10.15 GB
Peak disk usage 3.67 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
12:21:51 (3200): wrapper (7.9.26016): starting
12:21:51 (3200): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A08_0.pdb
QB_A12_A08_0.xml
QB_A12_A08_equil.pdb
QB_A12_A08.inpcrd
QB_A12_A08_input.yaml
QB_A12_A08_mdlambda.pdb
QB_A12_A08_min.pdb
QB_A12_A08_npt.pdb
QB_A12_A08.pdb
QB_A12_A08.prmtop
QB_A12_A08_sys.xml
QB_A12_A08_therm.pdb
run.bat
run.sh
12:21:52 (3200): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:21:52 (3200): 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 'X:\BOINC_Data\02_9002\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 'X:\BOINC_Data\02_9002\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
15:37:08 (3200): C:/Windows/system32/cmd.exe exited; CPU time 11933.546875
15:37:08 (3200): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 238332829 bytes.
Dumping objects ->
{3835638} normal block at 0x000002CE7052DD50, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835627} normal block at 0x000002CE7052DAB0, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835616} normal block at 0x000002CE6E754EC0, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835605} normal block at 0x000002CE6E754E50, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835594} normal block at 0x000002CE6E754DE0, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835563} normal block at 0x000002CE70575A10, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835552} normal block at 0x000002CE70589FF0, 195 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) : {3835549} normal block at 0x000002CE6E74DB80, 8 bytes long.
 Data: <  &#194;n&#206;   > 00 00 C2 6E CE 02 00 00 
{3834728} normal block at 0x000002CE70589DF0, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000002CE6E74D8B0, 8 bytes long.
 Data: <P&#186;Xp&#206;   > 50 BA 58 70 CE 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002CE6E741070, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002CE6E741CF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000002CE6E755D90, 16 bytes long.
 Data: <hlun&#206;           > 68 6C 75 6E CE 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002CE6E756420, 16 bytes long.
 Data: <@lun&#206;           > 40 6C 75 6E CE 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002CE6E751150, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000002CE6E756830, 16 bytes long.
 Data: < lun&#206;           > 18 6C 75 6E CE 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002CE6E7566A0, 16 bytes long.
 Data: <&#240;kun&#206;           > F0 6B 75 6E CE 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002CE6E756600, 16 bytes long.
 Data: <&#200;kun&#206;           > C8 6B 75 6E CE 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002CE6E755FC0, 16 bytes long.
 Data: <&#160;kun&#206;           > A0 6B 75 6E CE 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002CE6E7551D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000002CE6E756510, 16 bytes long.
 Data: < &#238;sn&#206;           > 98 EE 73 6E CE 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002CE6E751B70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000002CE6E755F70, 16 bytes long.
 Data: <p&#238;sn&#206;           > 70 EE 73 6E CE 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002CE6E755E80, 16 bytes long.
 Data: <H&#238;sn&#206;           > 48 EE 73 6E CE 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002CE6E755D40, 16 bytes long.
 Data: < &#238;sn&#206;           > 20 EE 73 6E CE 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002CE6E755AC0, 16 bytes long.
 Data: <&#248;&#237;sn&#206;           > F8 ED 73 6E CE 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002CE6E756790, 16 bytes long.
 Data: <&#208;&#237;sn&#206;           > D0 ED 73 6E CE 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002CE6E755F20, 16 bytes long.
 Data: <&#168;&#237;sn&#206;           > A8 ED 73 6E CE 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002CE6E750E50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000002CE6E755CA0, 16 bytes long.
 Data: < &#237;sn&#206;           > 80 ED 73 6E CE 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002CE6E73ED80, 320 bytes long.
 Data: <&#160;\un&#206;   P un&#206;   > A0 5C 75 6E CE 02 00 00 50 0E 75 6E CE 02 00 00 
{272} normal block at 0x000002CE6E756290, 16 bytes long.
 Data: < kun&#206;           > 80 6B 75 6E CE 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002CE6E7564C0, 16 bytes long.
 Data: <Xkun&#206;           > 58 6B 75 6E CE 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002CE6E751CF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000002CE6E755C50, 16 bytes long.
 Data: <0kun&#206;           > 30 6B 75 6E CE 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002CE6E750F70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000002CE6E755ED0, 16 bytes long.
 Data: <xjun&#206;           > 78 6A 75 6E CE 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002CE6E7561F0, 16 bytes long.
 Data: <Pjun&#206;           > 50 6A 75 6E CE 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002CE6E756560, 16 bytes long.
 Data: <(jun&#206;           > 28 6A 75 6E CE 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002CE6E756880, 16 bytes long.
 Data: < jun&#206;           > 00 6A 75 6E CE 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002CE6E7567E0, 16 bytes long.
 Data: <&#216;iun&#206;           > D8 69 75 6E CE 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002CE6E755C00, 16 bytes long.
 Data: <&#176;iun&#206;           > B0 69 75 6E CE 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002CE6E755B60, 16 bytes long.
 Data: <&#160;Oun&#206;           > A0 4F 75 6E CE 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002CE6E754FA0, 40 bytes long.
 Data: <`[un&#206;    ZWp&#206;   > 60 5B 75 6E CE 02 00 00 10 5A 57 70 CE 02 00 00 
{258} normal block at 0x000002CE6E7561A0, 16 bytes long.
 Data: < iun&#206;           > 90 69 75 6E CE 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002CE6E755980, 16 bytes long.
 Data: <hiun&#206;           > 68 69 75 6E CE 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002CE6E750F10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000002CE6E755BB0, 16 bytes long.
 Data: <@iun&#206;           > 40 69 75 6E CE 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002CE6E756940, 992 bytes long.
 Data: <&#176;[un&#206;     un&#206;   > B0 5B 75 6E CE 02 00 00 10 0F 75 6E CE 02 00 00 
{90} normal block at 0x000002CE6E751630, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000002CE6E74D860, 16 bytes long.
 Data: <  tn&#206;           > 10 04 74 6E CE 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000002CE6E740410, 40 bytes long.
 Data: <`&#216;tn&#206;   0 un&#206;   > 60 D8 74 6E CE 02 00 00 30 16 75 6E CE 02 00 00 
{67} normal block at 0x000002CE6E74D540, 16 bytes long.
 Data: < &#234;t&#170;&#246;           > 80 EA 74 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002CE6E74D630, 16 bytes long.
 Data: <@&#233;t&#170;&#246;           > 40 E9 74 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002CE6E74DA90, 16 bytes long.
 Data: <&#248;Wq&#170;&#246;           > F8 57 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002CE6E74E120, 16 bytes long.
 Data: <&#216;Wq&#170;&#246;           > D8 57 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002CE6E74D770, 16 bytes long.
 Data: <P q&#170;&#246;           > 50 04 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002CE6E74DFE0, 16 bytes long.
 Data: <0 q&#170;&#246;           > 30 04 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002CE6E74D5E0, 16 bytes long.
 Data: <&#224; q&#170;&#246;           > E0 02 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002CE6E74D590, 16 bytes long.
 Data: <  q&#170;&#246;           > 10 04 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002CE6E74D450, 16 bytes long.
 Data: <p q&#170;&#246;           > 70 04 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002CE6E74DC20, 16 bytes long.
 Data: < &#192;o&#170;&#246;           > 18 C0 6F AA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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