Task 38582480

Name PFKFB3_A12_A10_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND5430_0
Workunit 31546788
Created 13 Dec 2025, 5:51:55 UTC
Sent 13 Dec 2025, 5:51:56 UTC
Report deadline 18 Dec 2025, 5:51:56 UTC
Received 13 Dec 2025, 17:44:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629688
Run time 11 hours 44 min 51 sec
CPU time 11 hours 44 min 51 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 4,121.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 784.19 MB
Peak swap size 9.85 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
06:53:06 (27684): wrapper (7.9.26016): starting
06:53:06 (27684): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A10_0.pdb
QB_A12_A10_0.xml
QB_A12_A10_equil.pdb
QB_A12_A10.inpcrd
QB_A12_A10_input.yaml
QB_A12_A10_mdlambda.pdb
QB_A12_A10_min.pdb
QB_A12_A10_npt.pdb
QB_A12_A10.pdb
QB_A12_A10.prmtop
QB_A12_A10_sys.xml
QB_A12_A10_therm.pdb
run.bat
run.sh
06:53:08 (27684): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:53:08 (27684): 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\19\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\19\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
18:37:23 (27684): C:/Windows/system32/cmd.exe exited; CPU time 42291.265625
18:37:23 (27684): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 715525611 bytes.
Dumping objects ->
{3835513} normal block at 0x00000237AE0DA9A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835502} normal block at 0x00000237AE0DA700, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835491} normal block at 0x00000237AC3B4B50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835480} normal block at 0x00000237AC3B4A70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835469} normal block at 0x00000237AC3B4A00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835438} normal block at 0x00000237AE0C6220, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835427} normal block at 0x00000237AE0DE100, 102 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) : {3835424} normal block at 0x00000237AC3AD260, 8 bytes long.
 Data: <  |&#172;7   > 00 00 7C AC 37 02 00 00 
{3834681} normal block at 0x00000237AE0DEF70, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x00000237AC3AD3A0, 8 bytes long.
 Data: <&#176;&#212;9&#172;7   > B0 D4 39 AC 37 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000237AC3A0760, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000237AC3A23B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x00000237AC3B56D0, 16 bytes long.
 Data: <&#184;f;&#172;7           > B8 66 3B AC 37 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000237AC3B5BD0, 16 bytes long.
 Data: < f;&#172;7           > 90 66 3B AC 37 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000237AC3B0A50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x00000237AC3B5590, 16 bytes long.
 Data: <hf;&#172;7           > 68 66 3B AC 37 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000237AC3B5540, 16 bytes long.
 Data: <@f;&#172;7           > 40 66 3B AC 37 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000237AC3B57C0, 16 bytes long.
 Data: < f;&#172;7           > 18 66 3B AC 37 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000237AC3B5720, 16 bytes long.
 Data: <&#240;e;&#172;7           > F0 65 3B AC 37 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000237AC3B4D10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x00000237AC3B54F0, 16 bytes long.
 Data: <&#184;&#178;9&#172;7           > B8 B2 39 AC 37 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000237AC3B13B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x00000237AC3B54A0, 16 bytes long.
 Data: < &#178;9&#172;7           > 90 B2 39 AC 37 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000237AC3B5A40, 16 bytes long.
 Data: <h&#178;9&#172;7           > 68 B2 39 AC 37 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000237AC3B5C20, 16 bytes long.
 Data: <@&#178;9&#172;7           > 40 B2 39 AC 37 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000237AC3B53B0, 16 bytes long.
 Data: < &#178;9&#172;7           > 18 B2 39 AC 37 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000237AC3B6170, 16 bytes long.
 Data: <&#240;&#177;9&#172;7           > F0 B1 39 AC 37 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000237AC3B60D0, 16 bytes long.
 Data: <&#200;&#177;9&#172;7           > C8 B1 39 AC 37 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000237AC3B1050, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x00000237AC3B5400, 16 bytes long.
 Data: <&#160;&#177;9&#172;7           > A0 B1 39 AC 37 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000237AC39B1A0, 320 bytes long.
 Data: < T;&#172;7   P ;&#172;7   > 00 54 3B AC 37 02 00 00 50 10 3B AC 37 02 00 00 
{275} normal block at 0x00000237AC3B5CC0, 16 bytes long.
 Data: <&#208;e;&#172;7           > D0 65 3B AC 37 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000237AC3B5270, 16 bytes long.
 Data: <&#168;e;&#172;7           > A8 65 3B AC 37 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000237AC3B0DB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x00000237AC3B6080, 16 bytes long.
 Data: < e;&#172;7           > 80 65 3B AC 37 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000237AC3B0E70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000237AC3B5360, 16 bytes long.
 Data: <&#200;d;&#172;7           > C8 64 3B AC 37 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000237AC3B5310, 16 bytes long.
 Data: <&#160;d;&#172;7           > A0 64 3B AC 37 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000237AC3B5B80, 16 bytes long.
 Data: <xd;&#172;7           > 78 64 3B AC 37 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000237AC3B6120, 16 bytes long.
 Data: <Pd;&#172;7           > 50 64 3B AC 37 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000237AC3B6030, 16 bytes long.
 Data: <(d;&#172;7           > 28 64 3B AC 37 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000237AC3B5450, 16 bytes long.
 Data: < d;&#172;7           > 00 64 3B AC 37 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000237AC3B5B30, 16 bytes long.
 Data: <@H;&#172;7           > 40 48 3B AC 37 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000237AC3B4840, 40 bytes long.
 Data: <0[;&#172;7    b &#174;7   > 30 5B 3B AC 37 02 00 00 20 62 0C AE 37 02 00 00 
{261} normal block at 0x00000237AC3B5860, 16 bytes long.
 Data: <&#224;c;&#172;7           > E0 63 3B AC 37 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000237AC3B5630, 16 bytes long.
 Data: <&#184;c;&#172;7           > B8 63 3B AC 37 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000237AC3B11D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000237AC3B5EA0, 16 bytes long.
 Data: < c;&#172;7           > 90 63 3B AC 37 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000237AC3B6390, 992 bytes long.
 Data: <&#160;^;&#172;7   &#208; ;&#172;7   > A0 5E 3B AC 37 02 00 00 D0 11 3B AC 37 02 00 00 
{93} normal block at 0x00000237AC3B0B10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x00000237AC3ADAD0, 16 bytes long.
 Data: <@ :&#172;7           > 40 05 3A AC 37 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000237AC3A0540, 40 bytes long.
 Data: <&#208;&#218;:&#172;7     ;&#172;7   > D0 DA 3A AC 37 02 00 00 10 0B 3B AC 37 02 00 00 
{70} normal block at 0x00000237AC3AD7B0, 16 bytes long.
 Data: < &#234;&#224; &#247;           > 80 EA E0 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000237AC3AD490, 16 bytes long.
 Data: <@&#233;&#224; &#247;           > 40 E9 E0 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000237AC3AD710, 16 bytes long.
 Data: <&#248;W&#221; &#247;           > F8 57 DD 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000237AC3AD0D0, 16 bytes long.
 Data: <&#216;W&#221; &#247;           > D8 57 DD 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000237AC3AD760, 16 bytes long.
 Data: <P &#221; &#247;           > 50 04 DD 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000237AC3ADA80, 16 bytes long.
 Data: <0 &#221; &#247;           > 30 04 DD 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000237AC3AD620, 16 bytes long.
 Data: <&#224; &#221; &#247;           > E0 02 DD 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000237AC3ACF90, 16 bytes long.
 Data: <  &#221; &#247;           > 10 04 DD 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000237AC3ADDA0, 16 bytes long.
 Data: <p &#221; &#247;           > 70 04 DD 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000237AC3AD9E0, 16 bytes long.
 Data: < &#192;&#219; &#247;           > 18 C0 DB 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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