Task 38582561

Name PFKFB3_A41_A40_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND3087_1
Workunit 31545815
Created 13 Dec 2025, 7:23:34 UTC
Sent 13 Dec 2025, 7:23:45 UTC
Report deadline 18 Dec 2025, 7:23:45 UTC
Received 13 Dec 2025, 14:26:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639495
Run time 4 hours 26 min 41 sec
CPU time 4 hours 26 min 41 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,519.59 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 778.25 MB
Peak swap size 10.16 GB
Peak disk usage 3.61 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
11:05:34 (19984): wrapper (7.9.26016): starting
11:05:34 (19984): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A40_0.pdb
QB_A41_A40_0.xml
QB_A41_A40_equil.pdb
QB_A41_A40.inpcrd
QB_A41_A40_input.yaml
QB_A41_A40_mdlambda.pdb
QB_A41_A40_min.pdb
QB_A41_A40_npt.pdb
QB_A41_A40.pdb
QB_A41_A40.prmtop
QB_A41_A40_sys.xml
QB_A41_A40_therm.pdb
run.bat
run.sh
11:05:36 (19984): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:05:36 (19984): 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
15:21:59 (19984): C:/Windows/system32/cmd.exe exited; CPU time 16001.828125
15:21:59 (19984): 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: 280864409 bytes.
Dumping objects ->
{3835649} normal block at 0x00000192D134B180, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835638} normal block at 0x00000192D134ABD0, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835627} normal block at 0x00000192CF594B10, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835616} normal block at 0x00000192CF594AA0, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835605} normal block at 0x00000192CF594E20, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835574} normal block at 0x00000192D1337040, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835563} normal block at 0x00000192D1348020, 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) : {3835560} normal block at 0x00000192CF58D040, 8 bytes long.
 Data: <  S&#207;&#146;   > 00 00 53 CF 92 01 00 00 
{3834733} normal block at 0x00000192D1349120, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x00000192CF58DA40, 8 bytes long.
 Data: < &#235;$&#209;&#146;   > 10 EB 24 D1 92 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000192CF5817C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000192CF57F980, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x00000192CF596040, 16 bytes long.
 Data: <(iY&#207;&#146;           > 28 69 59 CF 92 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000192CF595CD0, 16 bytes long.
 Data: < iY&#207;&#146;           > 00 69 59 CF 92 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000192CF591780, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x00000192CF595820, 16 bytes long.
 Data: <&#216;hY&#207;&#146;           > D8 68 59 CF 92 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000192CF5958C0, 16 bytes long.
 Data: <&#176;hY&#207;&#146;           > B0 68 59 CF 92 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000192CF595D70, 16 bytes long.
 Data: < hY&#207;&#146;           > 88 68 59 CF 92 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000192CF5964A0, 16 bytes long.
 Data: <`hY&#207;&#146;           > 60 68 59 CF 92 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000192CF595130, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x00000192CF595D20, 16 bytes long.
 Data: <  X&#207;&#146;           > 18 02 58 CF 92 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000192CF591000, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x00000192CF595780, 16 bytes long.
 Data: <&#240; X&#207;&#146;           > F0 01 58 CF 92 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000192CF595870, 16 bytes long.
 Data: <&#200; X&#207;&#146;           > C8 01 58 CF 92 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000192CF595730, 16 bytes long.
 Data: <&#160; X&#207;&#146;           > A0 01 58 CF 92 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000192CF595A50, 16 bytes long.
 Data: <x X&#207;&#146;           > 78 01 58 CF 92 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000192CF5961D0, 16 bytes long.
 Data: <P X&#207;&#146;           > 50 01 58 CF 92 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000192CF595690, 16 bytes long.
 Data: <( X&#207;&#146;           > 28 01 58 CF 92 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000192CF590A60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x00000192CF595A00, 16 bytes long.
 Data: <  X&#207;&#146;           > 00 01 58 CF 92 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000192CF580100, 320 bytes long.
 Data: < ZY&#207;&#146;   ` Y&#207;&#146;   > 00 5A 59 CF 92 01 00 00 60 0A 59 CF 92 01 00 00 
{273} normal block at 0x00000192CF596180, 16 bytes long.
 Data: <@hY&#207;&#146;           > 40 68 59 CF 92 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000192CF596450, 16 bytes long.
 Data: < hY&#207;&#146;           > 18 68 59 CF 92 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000192CF5915A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x00000192CF595AF0, 16 bytes long.
 Data: <&#240;gY&#207;&#146;           > F0 67 59 CF 92 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000192CF590DC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x00000192CF596590, 16 bytes long.
 Data: <8gY&#207;&#146;           > 38 67 59 CF 92 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000192CF5959B0, 16 bytes long.
 Data: < gY&#207;&#146;           > 10 67 59 CF 92 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000192CF596220, 16 bytes long.
 Data: <&#232;fY&#207;&#146;           > E8 66 59 CF 92 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000192CF596130, 16 bytes long.
 Data: <&#192;fY&#207;&#146;           > C0 66 59 CF 92 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000192CF595AA0, 16 bytes long.
 Data: < fY&#207;&#146;           > 98 66 59 CF 92 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000192CF5960E0, 16 bytes long.
 Data: <pfY&#207;&#146;           > 70 66 59 CF 92 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000192CF595FA0, 16 bytes long.
 Data: < NY&#207;&#146;           > 90 4E 59 CF 92 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000192CF594E90, 40 bytes long.
 Data: <&#160;_Y&#207;&#146;   @p3&#209;&#146;   > A0 5F 59 CF 92 01 00 00 40 70 33 D1 92 01 00 00 
{259} normal block at 0x00000192CF595640, 16 bytes long.
 Data: <PfY&#207;&#146;           > 50 66 59 CF 92 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000192CF595BE0, 16 bytes long.
 Data: <(fY&#207;&#146;           > 28 66 59 CF 92 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000192CF5913C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x00000192CF596310, 16 bytes long.
 Data: < fY&#207;&#146;           > 00 66 59 CF 92 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000192CF596600, 992 bytes long.
 Data: < cY&#207;&#146;   &#192; Y&#207;&#146;   > 10 63 59 CF 92 01 00 00 C0 13 59 CF 92 01 00 00 
{91} normal block at 0x00000192CF5917E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x00000192CF58CFA0, 16 bytes long.
 Data: <&#208; Y&#207;&#146;           > D0 07 59 CF 92 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000192CF5907D0, 40 bytes long.
 Data: <&#160;&#207;X&#207;&#146;   &#224; Y&#207;&#146;   > A0 CF 58 CF 92 01 00 00 E0 17 59 CF 92 01 00 00 
{68} normal block at 0x00000192CF58D360, 16 bytes long.
 Data: < &#234;&#180; &#247;           > 80 EA B4 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000192CF58D220, 16 bytes long.
 Data: <@&#233;&#180; &#247;           > 40 E9 B4 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000192CF58D5E0, 16 bytes long.
 Data: <&#248;W&#177; &#247;           > F8 57 B1 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000192CF58D1D0, 16 bytes long.
 Data: <&#216;W&#177; &#247;           > D8 57 B1 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000192CF58D9F0, 16 bytes long.
 Data: <P &#177; &#247;           > 50 04 B1 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000192CF58CE10, 16 bytes long.
 Data: <0 &#177; &#247;           > 30 04 B1 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000192CF58D6D0, 16 bytes long.
 Data: <&#224; &#177; &#247;           > E0 02 B1 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000192CF58CF00, 16 bytes long.
 Data: <  &#177; &#247;           > 10 04 B1 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000192CF58D590, 16 bytes long.
 Data: <p &#177; &#247;           > 70 04 B1 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000192CF58D4A0, 16 bytes long.
 Data: < &#192;&#175; &#247;           > 18 C0 AF 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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