Task 38583378

Name PFKFB3_A28_A32_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND9890_0
Workunit 31547518
Created 14 Dec 2025, 3:09:37 UTC
Sent 14 Dec 2025, 3:09:42 UTC
Report deadline 19 Dec 2025, 3:09:42 UTC
Received 14 Dec 2025, 14:20:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628466
Run time 9 hours 35 min 38 sec
CPU time 8 hours 55 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 49,331.15 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 793.35 MB
Peak swap size 7.13 GB
Peak disk usage 3.71 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:41:01 (9832): wrapper (7.9.26016): starting
20:41:01 (9832): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A32_0.pdb
QB_A28_A32_0.xml
QB_A28_A32_equil.pdb
QB_A28_A32.inpcrd
QB_A28_A32_input.yaml
QB_A28_A32_mdlambda.pdb
QB_A28_A32_min.pdb
QB_A28_A32_npt.pdb
QB_A28_A32.pdb
QB_A28_A32.prmtop
QB_A28_A32_sys.xml
QB_A28_A32_therm.pdb
run.bat
run.sh
20:41:04 (9832): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:41:04 (9832): 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\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 'C:\ProgramData\BOINC\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
06:19:07 (9832): C:/Windows/system32/cmd.exe exited; CPU time 32132.250000
06:19:07 (9832): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 489406307 bytes.
Dumping objects ->
{3835576} normal block at 0x00000254C2486740, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835565} normal block at 0x00000254C24866D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835554} normal block at 0x00000254C2486DD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835543} normal block at 0x00000254C2486D60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835532} normal block at 0x00000254C2486BA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835501} normal block at 0x00000254C414BF30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835490} normal block at 0x00000254C40F5830, 235 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) : {3835487} normal block at 0x00000254C247F2D0, 8 bytes long.
 Data: <  D&#194;T   > 00 00 44 C2 54 02 00 00 
{3834706} normal block at 0x00000254C40F4C50, 235 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 0x00000254C247F690, 8 bytes long.
 Data: <`&#227; &#196;T   > 60 E3 05 C4 54 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000254C2471440, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000254C246F650, 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 0x00000254C2487070, 16 bytes long.
 Data: <&#200; H&#194;T           > C8 81 48 C2 54 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000254C2487160, 16 bytes long.
 Data: <&#160; H&#194;T           > A0 81 48 C2 54 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000254C2482D50, 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 0x00000254C2487020, 16 bytes long.
 Data: <x H&#194;T           > 78 81 48 C2 54 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000254C2487D40, 16 bytes long.
 Data: <P H&#194;T           > 50 81 48 C2 54 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000254C24877A0, 16 bytes long.
 Data: <( H&#194;T           > 28 81 48 C2 54 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000254C2487340, 16 bytes long.
 Data: <  H&#194;T           > 00 81 48 C2 54 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000254C2486C10, 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 0x00000254C24879D0, 16 bytes long.
 Data: <&#200;&#227;F&#194;T           > C8 E3 46 C2 54 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000254C2482B70, 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 0x00000254C2487A70, 16 bytes long.
 Data: <&#160;&#227;F&#194;T           > A0 E3 46 C2 54 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000254C2487520, 16 bytes long.
 Data: <x&#227;F&#194;T           > 78 E3 46 C2 54 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000254C24870C0, 16 bytes long.
 Data: <P&#227;F&#194;T           > 50 E3 46 C2 54 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000254C24874D0, 16 bytes long.
 Data: <(&#227;F&#194;T           > 28 E3 46 C2 54 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000254C2487E30, 16 bytes long.
 Data: < &#227;F&#194;T           > 00 E3 46 C2 54 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000254C2487480, 16 bytes long.
 Data: <&#216;&#226;F&#194;T           > D8 E2 46 C2 54 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000254C2482810, 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 0x00000254C2487D90, 16 bytes long.
 Data: <&#176;&#226;F&#194;T           > B0 E2 46 C2 54 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000254C246E2B0, 320 bytes long.
 Data: < }H&#194;T    (H&#194;T   > 90 7D 48 C2 54 02 00 00 10 28 48 C2 54 02 00 00 
{273} normal block at 0x00000254C2487DE0, 16 bytes long.
 Data: <&#224; H&#194;T           > E0 80 48 C2 54 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000254C2487750, 16 bytes long.
 Data: <&#184; H&#194;T           > B8 80 48 C2 54 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000254C2483230, 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 0x00000254C2487840, 16 bytes long.
 Data: <  H&#194;T           > 90 80 48 C2 54 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000254C24823F0, 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 0x00000254C2487BB0, 16 bytes long.
 Data: <&#216; H&#194;T           > D8 7F 48 C2 54 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000254C2486EE0, 16 bytes long.
 Data: <&#176; H&#194;T           > B0 7F 48 C2 54 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000254C2487200, 16 bytes long.
 Data: <  H&#194;T           > 88 7F 48 C2 54 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000254C24876B0, 16 bytes long.
 Data: <` H&#194;T           > 60 7F 48 C2 54 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000254C2487930, 16 bytes long.
 Data: <8 H&#194;T           > 38 7F 48 C2 54 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000254C2487980, 16 bytes long.
 Data: <  H&#194;T           > 10 7F 48 C2 54 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000254C2486FD0, 16 bytes long.
 Data: < hH&#194;T           > 90 68 48 C2 54 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000254C2486890, 40 bytes long.
 Data: <&#208;oH&#194;T   0&#191; &#196;T   > D0 6F 48 C2 54 02 00 00 30 BF 14 C4 54 02 00 00 
{259} normal block at 0x00000254C2487CF0, 16 bytes long.
 Data: <&#240;~H&#194;T           > F0 7E 48 C2 54 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000254C24872F0, 16 bytes long.
 Data: <&#200;~H&#194;T           > C8 7E 48 C2 54 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000254C24828D0, 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 0x00000254C2487C50, 16 bytes long.
 Data: <&#160;~H&#194;T           > A0 7E 48 C2 54 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000254C2487EA0, 992 bytes long.
 Data: <P|H&#194;T   &#208;(H&#194;T   > 50 7C 48 C2 54 02 00 00 D0 28 48 C2 54 02 00 00 
{91} normal block at 0x00000254C2482CF0, 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 0x00000254C247F410, 16 bytes long.
 Data: <0"H&#194;T           > 30 22 48 C2 54 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000254C2482230, 40 bytes long.
 Data: < &#244;G&#194;T   &#240;,H&#194;T   > 10 F4 47 C2 54 02 00 00 F0 2C 48 C2 54 02 00 00 
{68} normal block at 0x00000254C247F9B0, 16 bytes long.
 Data: < &#234;aw&#246;           > 80 EA 61 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000254C247F870, 16 bytes long.
 Data: <@&#233;aw&#246;           > 40 E9 61 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000254C247ECE0, 16 bytes long.
 Data: <&#248;W^w&#246;           > F8 57 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000254C247F280, 16 bytes long.
 Data: <&#216;W^w&#246;           > D8 57 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000254C247F550, 16 bytes long.
 Data: <P ^w&#246;           > 50 04 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000254C247F1E0, 16 bytes long.
 Data: <0 ^w&#246;           > 30 04 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000254C247F640, 16 bytes long.
 Data: <&#224; ^w&#246;           > E0 02 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000254C247F140, 16 bytes long.
 Data: <  ^w&#246;           > 10 04 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000254C247F5F0, 16 bytes long.
 Data: <p ^w&#246;           > 70 04 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000254C247EE20, 16 bytes long.
 Data: < &#192;\w&#246;           > 18 C0 5C 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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