Task 38584573

Name PFKFB3_A12_A35_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-4-5-RND8678_0
Workunit 31548126
Created 17 Dec 2025, 18:43:21 UTC
Sent 17 Dec 2025, 18:43:26 UTC
Report deadline 22 Dec 2025, 18:43:26 UTC
Received 18 Dec 2025, 7:08:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629249
Run time 12 hours 17 min 13 sec
CPU time 11 hours 7 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,189.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 730.25 MB
Peak swap size 5.32 GB
Peak disk usage 3.68 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
10:48:50 (8436): wrapper (7.9.26016): starting
10:48:50 (8436): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A35_0.pdb
QB_A12_A35_0.xml
QB_A12_A35_equil.pdb
QB_A12_A35.inpcrd
QB_A12_A35_input.yaml
QB_A12_A35_mdlambda.pdb
QB_A12_A35_min.pdb
QB_A12_A35_npt.pdb
QB_A12_A35.pdb
QB_A12_A35.prmtop
QB_A12_A35_sys.xml
QB_A12_A35_therm.pdb
run.bat
run.sh
10:48:54 (8436): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:48:54 (8436): 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\12\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\12\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
23:03:45 (8436): C:/Windows/system32/cmd.exe exited; CPU time 40067.281250
23:03:45 (8436): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 545852415 bytes.
Dumping objects ->
{3835306} normal block at 0x000002ACE2C9C490, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835295} normal block at 0x000002ACE1094C60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835284} normal block at 0x000002ACE1094B80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835273} normal block at 0x000002ACE1094B10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x000002ACE1094AA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835231} normal block at 0x000002ACE2CEABA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x000002ACE10F9B10, 141 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) : {3835217} normal block at 0x000002ACE108DB30, 8 bytes long.
 Data: <   &#225;&#172;   > 00 00 06 E1 AC 02 00 00 
{3834572} normal block at 0x000002ACE10FA670, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000002ACE108DD60, 8 bytes long.
 Data: < &#213; &#225;&#172;   > 00 D5 07 E1 AC 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002ACE1081300, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002ACE10822F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000002ACE1095410, 16 bytes long.
 Data: <&#200;d	&#225;&#172;           > C8 64 09 E1 AC 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002ACE1095A00, 16 bytes long.
 Data: <&#160;d	&#225;&#172;           > A0 64 09 E1 AC 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002ACE1091070, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000002ACE1095EB0, 16 bytes long.
 Data: <xd	&#225;&#172;           > 78 64 09 E1 AC 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002ACE1095550, 16 bytes long.
 Data: <Pd	&#225;&#172;           > 50 64 09 E1 AC 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002ACE1095690, 16 bytes long.
 Data: <(d	&#225;&#172;           > 28 64 09 E1 AC 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002ACE1095960, 16 bytes long.
 Data: < d	&#225;&#172;           > 00 64 09 E1 AC 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002ACE1094790, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000002ACE1095F00, 16 bytes long.
 Data: <&#184;&#178; &#225;&#172;           > B8 B2 07 E1 AC 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002ACE1090A10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000002ACE10960E0, 16 bytes long.
 Data: < &#178; &#225;&#172;           > 90 B2 07 E1 AC 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002ACE1095BE0, 16 bytes long.
 Data: <h&#178; &#225;&#172;           > 68 B2 07 E1 AC 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002ACE1095E10, 16 bytes long.
 Data: <@&#178; &#225;&#172;           > 40 B2 07 E1 AC 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002ACE10955F0, 16 bytes long.
 Data: < &#178; &#225;&#172;           > 18 B2 07 E1 AC 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002ACE10959B0, 16 bytes long.
 Data: <&#240;&#177; &#225;&#172;           > F0 B1 07 E1 AC 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002ACE10953C0, 16 bytes long.
 Data: <&#200;&#177; &#225;&#172;           > C8 B1 07 E1 AC 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002ACE10915B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000002ACE1095370, 16 bytes long.
 Data: <&#160;&#177; &#225;&#172;           > A0 B1 07 E1 AC 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002ACE107B1A0, 320 bytes long.
 Data: <pS	&#225;&#172;   &#176; 	&#225;&#172;   > 70 53 09 E1 AC 02 00 00 B0 15 09 E1 AC 02 00 00 
{274} normal block at 0x000002ACE1095DC0, 16 bytes long.
 Data: <&#224;c	&#225;&#172;           > E0 63 09 E1 AC 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002ACE10955A0, 16 bytes long.
 Data: <&#184;c	&#225;&#172;           > B8 63 09 E1 AC 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002ACE1091490, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000002ACE1095B90, 16 bytes long.
 Data: < c	&#225;&#172;           > 90 63 09 E1 AC 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002ACE1091250, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000002ACE1095D70, 16 bytes long.
 Data: <&#216;b	&#225;&#172;           > D8 62 09 E1 AC 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002ACE1095320, 16 bytes long.
 Data: <&#176;b	&#225;&#172;           > B0 62 09 E1 AC 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002ACE10956E0, 16 bytes long.
 Data: < b	&#225;&#172;           > 88 62 09 E1 AC 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002ACE10952D0, 16 bytes long.
 Data: <`b	&#225;&#172;           > 60 62 09 E1 AC 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002ACE1096130, 16 bytes long.
 Data: <8b	&#225;&#172;           > 38 62 09 E1 AC 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002ACE1095280, 16 bytes long.
 Data: < b	&#225;&#172;           > 10 62 09 E1 AC 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002ACE1095640, 16 bytes long.
 Data: < G	&#225;&#172;           > 20 47 09 E1 AC 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002ACE1094720, 40 bytes long.
 Data: <@V	&#225;&#172;   &#160;&#171;&#206;&#226;&#172;   > 40 56 09 E1 AC 02 00 00 A0 AB CE E2 AC 02 00 00 
{260} normal block at 0x000002ACE10951E0, 16 bytes long.
 Data: <&#240;a	&#225;&#172;           > F0 61 09 E1 AC 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002ACE1095D20, 16 bytes long.
 Data: <&#200;a	&#225;&#172;           > C8 61 09 E1 AC 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002ACE1090D10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000002ACE1095AA0, 16 bytes long.
 Data: <&#160;a	&#225;&#172;           > A0 61 09 E1 AC 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002ACE10961A0, 992 bytes long.
 Data: <&#160;Z	&#225;&#172;     	&#225;&#172;   > A0 5A 09 E1 AC 02 00 00 10 0D 09 E1 AC 02 00 00 
{92} normal block at 0x000002ACE10906B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002ACE108DD10, 16 bytes long.
 Data: <0&#218; &#225;&#172;           > 30 DA 07 E1 AC 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002ACE107DA30, 40 bytes long.
 Data: < &#221; &#225;&#172;   &#176; 	&#225;&#172;   > 10 DD 08 E1 AC 02 00 00 B0 06 09 E1 AC 02 00 00 
{69} normal block at 0x000002ACE108D680, 16 bytes long.
 Data: < &#234;m&#224;&#247;           > 80 EA 6D E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002ACE108D720, 16 bytes long.
 Data: <@&#233;m&#224;&#247;           > 40 E9 6D E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002ACE108DA90, 16 bytes long.
 Data: <&#248;Wj&#224;&#247;           > F8 57 6A E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002ACE108CF50, 16 bytes long.
 Data: <&#216;Wj&#224;&#247;           > D8 57 6A E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002ACE108D270, 16 bytes long.
 Data: <P j&#224;&#247;           > 50 04 6A E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002ACE108D450, 16 bytes long.
 Data: <0 j&#224;&#247;           > 30 04 6A E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002ACE108D130, 16 bytes long.
 Data: <&#224; j&#224;&#247;           > E0 02 6A E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002ACE108D7C0, 16 bytes long.
 Data: <  j&#224;&#247;           > 10 04 6A E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002ACE108D8B0, 16 bytes long.
 Data: <p j&#224;&#247;           > 70 04 6A E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002ACE108DC70, 16 bytes long.
 Data: < &#192;h&#224;&#247;           > 18 C0 68 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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