Task 38582275

Name PFKFB3_A28_A37_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND8094_0
Workunit 31546609
Created 13 Dec 2025, 0:43:34 UTC
Sent 13 Dec 2025, 0:43:37 UTC
Report deadline 18 Dec 2025, 0:43:37 UTC
Received 13 Dec 2025, 18:43:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628467
Run time 13 hours 46 min 39 sec
CPU time 13 hours 28 min 14 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,212.35 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 795.50 MB
Peak swap size 13.00 GB
Peak disk usage 4.23 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
18:12:00 (18340): wrapper (7.9.26016): starting
18:12:00 (18340): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A37_0.pdb
QB_A28_A37_0.xml
QB_A28_A37_equil.pdb
QB_A28_A37.inpcrd
QB_A28_A37_input.yaml
QB_A28_A37_mdlambda.pdb
QB_A28_A37_min.pdb
QB_A28_A37_npt.pdb
QB_A28_A37.pdb
QB_A28_A37.prmtop
QB_A28_A37_sys.xml
QB_A28_A37_therm.pdb
run.bat
run.sh
18:12:03 (18340): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:12:03 (18340): 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\3\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\3\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
07:59:24 (18340): C:/Windows/system32/cmd.exe exited; CPU time 48494.453125
07:59:24 (18340): 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: 733366801 bytes.
Dumping objects ->
{3835333} normal block at 0x000001F63967C6C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835322} normal block at 0x000001F63967D140, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835311} normal block at 0x000001F63967CB90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835300} normal block at 0x000001F637A93A70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835289} normal block at 0x000001F637A93920, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835258} normal block at 0x000001F6396CABC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835247} normal block at 0x000001F6396738A0, 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) : {3835244} normal block at 0x000001F637A8DA60, 8 bytes long.
 Data: <  &#159;7&#246;   > 00 00 9F 37 F6 01 00 00 
{3834596} normal block at 0x000001F6396739D0, 235 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 0x000001F637A8D290, 8 bytes long.
 Data: <&#160;Hr9&#246;   > A0 48 72 39 F6 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001F637A814F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F637A82160, 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 0x000001F637A95A70, 16 bytes long.
 Data: <(f&#169;7&#246;           > 28 66 A9 37 F6 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F637A95980, 16 bytes long.
 Data: < f&#169;7&#246;           > 00 66 A9 37 F6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F637A90AB0, 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 0x000001F637A95FC0, 16 bytes long.
 Data: <&#216;e&#169;7&#246;           > D8 65 A9 37 F6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F637A95F70, 16 bytes long.
 Data: <&#176;e&#169;7&#246;           > B0 65 A9 37 F6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F637A95F20, 16 bytes long.
 Data: < e&#169;7&#246;           > 88 65 A9 37 F6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F637A95890, 16 bytes long.
 Data: <`e&#169;7&#246;           > 60 65 A9 37 F6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F637A93D10, 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 0x000001F637A95D90, 16 bytes long.
 Data: <X&#179;&#167;7&#246;           > 58 B3 A7 37 F6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F637A913B0, 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 0x000001F637A95DE0, 16 bytes long.
 Data: <0&#179;&#167;7&#246;           > 30 B3 A7 37 F6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F637A95CF0, 16 bytes long.
 Data: < &#179;&#167;7&#246;           > 08 B3 A7 37 F6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F637A95930, 16 bytes long.
 Data: <&#224;&#178;&#167;7&#246;           > E0 B2 A7 37 F6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F637A96290, 16 bytes long.
 Data: <&#184;&#178;&#167;7&#246;           > B8 B2 A7 37 F6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F637A953E0, 16 bytes long.
 Data: < &#178;&#167;7&#246;           > 90 B2 A7 37 F6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F637A95ED0, 16 bytes long.
 Data: <h&#178;&#167;7&#246;           > 68 B2 A7 37 F6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F637A916B0, 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 0x000001F637A960B0, 16 bytes long.
 Data: <@&#178;&#167;7&#246;           > 40 B2 A7 37 F6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F637A7B240, 320 bytes long.
 Data: <&#176;`&#169;7&#246;   &#176; &#169;7&#246;   > B0 60 A9 37 F6 01 00 00 B0 16 A9 37 F6 01 00 00 
{275} normal block at 0x000001F637A95A20, 16 bytes long.
 Data: <@e&#169;7&#246;           > 40 65 A9 37 F6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F637A96060, 16 bytes long.
 Data: < e&#169;7&#246;           > 18 65 A9 37 F6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F637A915F0, 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 0x000001F637A95CA0, 16 bytes long.
 Data: <&#240;d&#169;7&#246;           > F0 64 A9 37 F6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F637A91050, 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 0x000001F637A95C00, 16 bytes long.
 Data: <8d&#169;7&#246;           > 38 64 A9 37 F6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F637A95390, 16 bytes long.
 Data: < d&#169;7&#246;           > 10 64 A9 37 F6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F637A96150, 16 bytes long.
 Data: <&#232;c&#169;7&#246;           > E8 63 A9 37 F6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F637A95E80, 16 bytes long.
 Data: <&#192;c&#169;7&#246;           > C0 63 A9 37 F6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F637A95610, 16 bytes long.
 Data: < c&#169;7&#246;           > 98 63 A9 37 F6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F637A961F0, 16 bytes long.
 Data: <pc&#169;7&#246;           > 70 63 A9 37 F6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F637A95D40, 16 bytes long.
 Data: <@8&#169;7&#246;           > 40 38 A9 37 F6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F637A93840, 40 bytes long.
 Data: <@]&#169;7&#246;   &#192;&#171;l9&#246;   > 40 5D A9 37 F6 01 00 00 C0 AB 6C 39 F6 01 00 00 
{261} normal block at 0x000001F637A95AC0, 16 bytes long.
 Data: <Pc&#169;7&#246;           > 50 63 A9 37 F6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F637A96010, 16 bytes long.
 Data: <(c&#169;7&#246;           > 28 63 A9 37 F6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F637A90810, 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 0x000001F637A954D0, 16 bytes long.
 Data: < c&#169;7&#246;           > 00 63 A9 37 F6 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F637A96300, 992 bytes long.
 Data: <&#208;T&#169;7&#246;     &#169;7&#246;   > D0 54 A9 37 F6 01 00 00 10 08 A9 37 F6 01 00 00 
{93} normal block at 0x000001F637A909F0, 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 0x000001F637A8D5B0, 16 bytes long.
 Data: < :&#169;7&#246;           > 00 3A A9 37 F6 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001F637A93A00, 40 bytes long.
 Data: <&#176;&#213;&#168;7&#246;   &#240;	&#169;7&#246;   > B0 D5 A8 37 F6 01 00 00 F0 09 A9 37 F6 01 00 00 
{70} normal block at 0x000001F637A8D560, 16 bytes long.
 Data: < &#234;&#159;&#209;&#247;           > 80 EA 9F D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F637A8DD30, 16 bytes long.
 Data: <@&#233;&#159;&#209;&#247;           > 40 E9 9F D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F637A8D1A0, 16 bytes long.
 Data: <&#248;W&#156;&#209;&#247;           > F8 57 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F637A8D330, 16 bytes long.
 Data: <&#216;W&#156;&#209;&#247;           > D8 57 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F637A8D970, 16 bytes long.
 Data: <P &#156;&#209;&#247;           > 50 04 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F637A8DCE0, 16 bytes long.
 Data: <0 &#156;&#209;&#247;           > 30 04 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F637A8D0B0, 16 bytes long.
 Data: <&#224; &#156;&#209;&#247;           > E0 02 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F637A8D1F0, 16 bytes long.
 Data: <  &#156;&#209;&#247;           > 10 04 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F637A8D150, 16 bytes long.
 Data: <p &#156;&#209;&#247;           > 70 04 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F637A8D510, 16 bytes long.
 Data: < &#192;&#154;&#209;&#247;           > 18 C0 9A D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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