Task 38583380

Name PFKFB3_A37_A11_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND7780_0
Workunit 31547520
Created 14 Dec 2025, 3:12:42 UTC
Sent 14 Dec 2025, 3:12:53 UTC
Report deadline 19 Dec 2025, 3:12:53 UTC
Received 14 Dec 2025, 15:18:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629367
Run time 11 hours 53 min 56 sec
CPU time 11 hours 33 min 17 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,333.70 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 753.55 MB
Peak swap size 6.95 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
22:16:18 (10296): wrapper (7.9.26016): starting
22:16:18 (10296): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A37_A11_0.pdb
QB_A37_A11_0.xml
QB_A37_A11_equil.pdb
QB_A37_A11.inpcrd
QB_A37_A11_input.yaml
QB_A37_A11_mdlambda.pdb
QB_A37_A11_min.pdb
QB_A37_A11_npt.pdb
QB_A37_A11.pdb
QB_A37_A11.prmtop
QB_A37_A11_sys.xml
QB_A37_A11_therm.pdb
run.bat
run.sh
22:16:29 (10296): Library/usr/bin/tar.exe exited; CPU time 0.109375
22:16:29 (10296): 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\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 'C:\ProgramData\BOINC\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
10:10:23 (10296): C:/Windows/system32/cmd.exe exited; CPU time 41597.703125
10:10:23 (10296): 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: 596391535 bytes.
Dumping objects ->
{3835266} normal block at 0x0000022997115EE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835255} normal block at 0x00000229971162D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835244} normal block at 0x0000022997116420, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835233} normal block at 0x0000022997116260, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x0000022997115E00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835191} normal block at 0x00000229971069D0, 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) : {3835178} normal block at 0x000002299710E330, 8 bytes long.
 Data: <  &#167; )   > 00 00 A7 98 29 02 00 00 
{3833953} normal block at 0x000002299710E9C0, 8 bytes long.
 Data: <&#208;&#233; &#151;)   > D0 E9 1E 97 29 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000229970FFD60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022997102270, 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 0x0000022997116A30, 16 bytes long.
 Data: < x &#151;)           > 18 78 11 97 29 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000229971167B0, 16 bytes long.
 Data: <&#240;w &#151;)           > F0 77 11 97 29 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022997111870, 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 0x0000022997116710, 16 bytes long.
 Data: <&#200;w &#151;)           > C8 77 11 97 29 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000229971166C0, 16 bytes long.
 Data: <&#160;w &#151;)           > A0 77 11 97 29 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022997117110, 16 bytes long.
 Data: <xw &#151;)           > 78 77 11 97 29 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000229971170C0, 16 bytes long.
 Data: <Pw &#151;)           > 50 77 11 97 29 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022997116180, 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 0x0000022997116580, 16 bytes long.
 Data: <(  &#151;)           > 28 16 11 97 29 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000229971123B0, 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 0x0000022997117020, 16 bytes long.
 Data: <   &#151;)           > 00 16 11 97 29 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022997116530, 16 bytes long.
 Data: <&#216;  &#151;)           > D8 15 11 97 29 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022997117430, 16 bytes long.
 Data: <&#176;  &#151;)           > B0 15 11 97 29 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022997116F30, 16 bytes long.
 Data: <   &#151;)           > 88 15 11 97 29 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022997116FD0, 16 bytes long.
 Data: <`  &#151;)           > 60 15 11 97 29 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022997116670, 16 bytes long.
 Data: <8  &#151;)           > 38 15 11 97 29 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022997111CF0, 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 0x0000022997117390, 16 bytes long.
 Data: <   &#151;)           > 10 15 11 97 29 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022997111510, 320 bytes long.
 Data: < s &#151;)   &#240;  &#151;)   > 90 73 11 97 29 02 00 00 F0 1C 11 97 29 02 00 00 
{272} normal block at 0x0000022997116D00, 16 bytes long.
 Data: <0w &#151;)           > 30 77 11 97 29 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000229971169E0, 16 bytes long.
 Data: < w &#151;)           > 08 77 11 97 29 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022997111C90, 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 0x0000022997116B70, 16 bytes long.
 Data: <&#224;v &#151;)           > E0 76 11 97 29 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022997111C30, 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 0x0000022997116990, 16 bytes long.
 Data: <(v &#151;)           > 28 76 11 97 29 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000229971168F0, 16 bytes long.
 Data: < v &#151;)           > 00 76 11 97 29 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000229971173E0, 16 bytes long.
 Data: <&#216;u &#151;)           > D8 75 11 97 29 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000229971172F0, 16 bytes long.
 Data: <&#176;u &#151;)           > B0 75 11 97 29 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022997116F80, 16 bytes long.
 Data: < u &#151;)           > 88 75 11 97 29 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022997117340, 16 bytes long.
 Data: <`u &#151;)           > 60 75 11 97 29 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022997116CB0, 16 bytes long.
 Data: <&#160;` &#151;)           > A0 60 11 97 29 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000229971160A0, 40 bytes long.
 Data: <&#176;l &#151;)   &#208;i &#151;)   > B0 6C 11 97 29 02 00 00 D0 69 10 97 29 02 00 00 
{258} normal block at 0x0000022997116850, 16 bytes long.
 Data: <@u &#151;)           > 40 75 11 97 29 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000229971168A0, 16 bytes long.
 Data: < u &#151;)           > 18 75 11 97 29 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022997111F30, 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 0x0000022997116800, 16 bytes long.
 Data: <&#240;t &#151;)           > F0 74 11 97 29 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000229971174F0, 992 bytes long.
 Data: < h &#151;)   0  &#151;)   > 00 68 11 97 29 02 00 00 30 1F 11 97 29 02 00 00 
{90} normal block at 0x0000022997111E70, 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 0x000002299710EBA0, 16 bytes long.
 Data: <`&#183; &#151;)           > 60 B7 0F 97 29 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x00000229970FB760, 40 bytes long.
 Data: <&#160;&#235; &#151;)   p  &#151;)   > A0 EB 10 97 29 02 00 00 70 1E 11 97 29 02 00 00 
{67} normal block at 0x000002299710DE80, 16 bytes long.
 Data: < &#234;&#185;&#135;&#247;           > 80 EA B9 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002299710E290, 16 bytes long.
 Data: <@&#233;&#185;&#135;&#247;           > 40 E9 B9 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002299710E240, 16 bytes long.
 Data: <&#248;W&#182;&#135;&#247;           > F8 57 B6 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002299710EB50, 16 bytes long.
 Data: <&#216;W&#182;&#135;&#247;           > D8 57 B6 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002299710E1F0, 16 bytes long.
 Data: <P &#182;&#135;&#247;           > 50 04 B6 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002299710E970, 16 bytes long.
 Data: <0 &#182;&#135;&#247;           > 30 04 B6 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002299710E560, 16 bytes long.
 Data: <&#224; &#182;&#135;&#247;           > E0 02 B6 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002299710ED80, 16 bytes long.
 Data: <  &#182;&#135;&#247;           > 10 04 B6 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002299710E3D0, 16 bytes long.
 Data: <p &#182;&#135;&#247;           > 70 04 B6 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002299710EBF0, 16 bytes long.
 Data: < &#192;&#180;&#135;&#247;           > 18 C0 B4 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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