Task 38584709

Name PFKFB3_A27_A11_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND2686_2
Workunit 31546496
Created 17 Dec 2025, 21:49:57 UTC
Sent 17 Dec 2025, 21:50:00 UTC
Report deadline 22 Dec 2025, 21:50:00 UTC
Received 18 Dec 2025, 1:24:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637617
Run time 3 hours 25 min 17 sec
CPU time 3 hours 25 min 17 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 50,498.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 784.74 MB
Peak swap size 10.15 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
22:54:51 (20032): wrapper (7.9.26016): starting
22:54:51 (20032): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A11_0.pdb
QB_A27_A11_0.xml
QB_A27_A11_equil.pdb
QB_A27_A11.inpcrd
QB_A27_A11_input.yaml
QB_A27_A11_mdlambda.pdb
QB_A27_A11_min.pdb
QB_A27_A11_npt.pdb
QB_A27_A11.pdb
QB_A27_A11.prmtop
QB_A27_A11_sys.xml
QB_A27_A11_therm.pdb
run.bat
run.sh
22:54:52 (20032): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:54:52 (20032): 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\0\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\0\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
02:17:14 (20032): C:/Windows/system32/cmd.exe exited; CPU time 12317.734375
02:17:14 (20032): 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: 202582561 bytes.
Dumping objects ->
{3835638} normal block at 0x0000024021B26EB0, 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 0x0000024021B27070, 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 0x000002401FE17210, 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 0x000002401FE16F70, 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 0x000002401FE16E20, 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 0x0000024021ACCD50, 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 0x000002401FE0A760, 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 0x000002401FE0F1C0, 8 bytes long.
 Data: <  &#218; @   > 00 00 DA 1F 40 02 00 00 
{3834728} normal block at 0x000002401FE08D60, 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 0x000002401FE0EEA0, 8 bytes long.
 Data: < &#234; !@   > 20 EA 9D 21 40 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002401FE00DE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002401FE02410, 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 0x000002401FE18170, 16 bytes long.
 Data: <&#232;&#134;&#225; @           > E8 86 E1 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002401FE17EF0, 16 bytes long.
 Data: <&#192;&#134;&#225; @           > C0 86 E1 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002401FE12CD0, 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 0x000002401FE179A0, 16 bytes long.
 Data: < &#134;&#225; @           > 98 86 E1 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002401FE17860, 16 bytes long.
 Data: <p&#134;&#225; @           > 70 86 E1 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002401FE176D0, 16 bytes long.
 Data: <H&#134;&#225; @           > 48 86 E1 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002401FE17CC0, 16 bytes long.
 Data: < &#134;&#225; @           > 20 86 E1 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002401FE17050, 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 0x000002401FE17950, 16 bytes long.
 Data: <&#232;&#179;&#223; @           > E8 B3 DF 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002401FE12910, 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 0x000002401FE18120, 16 bytes long.
 Data: <&#192;&#179;&#223; @           > C0 B3 DF 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002401FE180D0, 16 bytes long.
 Data: < &#179;&#223; @           > 98 B3 DF 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002401FE17810, 16 bytes long.
 Data: <p&#179;&#223; @           > 70 B3 DF 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002401FE17680, 16 bytes long.
 Data: <H&#179;&#223; @           > 48 B3 DF 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002401FE177C0, 16 bytes long.
 Data: < &#179;&#223; @           > 20 B3 DF 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002401FE18030, 16 bytes long.
 Data: <&#248;&#178;&#223; @           > F8 B2 DF 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002401FE131B0, 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 0x000002401FE174F0, 16 bytes long.
 Data: <&#208;&#178;&#223; @           > D0 B2 DF 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002401FDFB2D0, 320 bytes long.
 Data: <&#240;t&#225; @   &#176;1&#225; @   > F0 74 E1 1F 40 02 00 00 B0 31 E1 1F 40 02 00 00 
{272} normal block at 0x000002401FE17DB0, 16 bytes long.
 Data: < &#134;&#225; @           > 00 86 E1 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002401FE17AE0, 16 bytes long.
 Data: <&#216;&#133;&#225; @           > D8 85 E1 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002401FE13750, 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 0x000002401FE17A90, 16 bytes long.
 Data: <&#176;&#133;&#225; @           > B0 85 E1 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002401FE13690, 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 0x000002401FE17720, 16 bytes long.
 Data: <&#248;&#132;&#225; @           > F8 84 E1 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002401FE17FE0, 16 bytes long.
 Data: <&#208;&#132;&#225; @           > D0 84 E1 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002401FE17A40, 16 bytes long.
 Data: <&#168;&#132;&#225; @           > A8 84 E1 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002401FE17F40, 16 bytes long.
 Data: < &#132;&#225; @           > 80 84 E1 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002401FE17770, 16 bytes long.
 Data: <X&#132;&#225; @           > 58 84 E1 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002401FE17900, 16 bytes long.
 Data: <0&#132;&#225; @           > 30 84 E1 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002401FE17F90, 16 bytes long.
 Data: <&#240;r&#225; @           > F0 72 E1 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002401FE172F0, 40 bytes long.
 Data: <  &#225; @   P&#205;&#172;!@   > 90 7F E1 1F 40 02 00 00 50 CD AC 21 40 02 00 00 
{258} normal block at 0x000002401FE17E00, 16 bytes long.
 Data: < &#132;&#225; @           > 10 84 E1 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002401FE17630, 16 bytes long.
 Data: <&#232;&#131;&#225; @           > E8 83 E1 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002401FE12DF0, 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 0x000002401FE178B0, 16 bytes long.
 Data: <&#192;&#131;&#225; @           > C0 83 E1 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002401FE183C0, 992 bytes long.
 Data: <&#176;x&#225; @   &#240;-&#225; @   > B0 78 E1 1F 40 02 00 00 F0 2D E1 1F 40 02 00 00 
{90} normal block at 0x000002401FE12B50, 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 0x000002401FE0F120, 16 bytes long.
 Data: <&#160;&#197;&#223; @           > A0 C5 DF 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000002401FDFC5A0, 40 bytes long.
 Data: < &#241;&#224; @   P+&#225; @   > 20 F1 E0 1F 40 02 00 00 50 2B E1 1F 40 02 00 00 
{67} normal block at 0x000002401FE0F760, 16 bytes long.
 Data: < &#234;9 &#247;           > 80 EA 39 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002401FE0F710, 16 bytes long.
 Data: <@&#233;9 &#247;           > 40 E9 39 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002401FE0F260, 16 bytes long.
 Data: <&#248;W6 &#247;           > F8 57 36 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002401FE0FCB0, 16 bytes long.
 Data: <&#216;W6 &#247;           > D8 57 36 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002401FE0F350, 16 bytes long.
 Data: <P 6 &#247;           > 50 04 36 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002401FE0F940, 16 bytes long.
 Data: <0 6 &#247;           > 30 04 36 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002401FE0FC60, 16 bytes long.
 Data: <&#224; 6 &#247;           > E0 02 36 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002401FE0EEF0, 16 bytes long.
 Data: <  6 &#247;           > 10 04 36 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002401FE0F800, 16 bytes long.
 Data: <p 6 &#247;           > 70 04 36 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002401FE0FDF0, 16 bytes long.
 Data: < &#192;4 &#247;           > 18 C0 34 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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