Task 38581787

Name PFKFB3_A30_A36_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND6618_0
Workunit 31546211
Created 12 Dec 2025, 15:06:56 UTC
Sent 12 Dec 2025, 15:06:58 UTC
Report deadline 17 Dec 2025, 15:06:58 UTC
Received 13 Dec 2025, 18:05:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641248
Run time 19 hours 4 min 13 sec
CPU time 19 hours 3 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,743.62 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 822.27 MB
Peak swap size 11.52 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
00:01:12 (14816): wrapper (7.9.26016): starting
00:01:12 (14816): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A36_0.pdb
QB_A30_A36_0.xml
QB_A30_A36_equil.pdb
QB_A30_A36.inpcrd
QB_A30_A36_input.yaml
QB_A30_A36_mdlambda.pdb
QB_A30_A36_min.pdb
QB_A30_A36_npt.pdb
QB_A30_A36.pdb
QB_A30_A36.prmtop
QB_A30_A36_sys.xml
QB_A30_A36_therm.pdb
run.bat
run.sh
00:01:14 (14816): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:01:14 (14816): 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\28\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\28\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
19:04:18 (14816): C:/Windows/system32/cmd.exe exited; CPU time 68633.406250
19:04:18 (14816): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 1048359121 bytes.
Dumping objects ->
{3835468} normal block at 0x000001D80F07A9A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835457} normal block at 0x000001D80F07A700, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835446} normal block at 0x000001D80D3102B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835435} normal block at 0x000001D80D3100F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835424} normal block at 0x000001D80D310390, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835393} normal block at 0x000001D80F064EC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835382} normal block at 0x000001D80F0C3680, 180 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) : {3835379} normal block at 0x000001D80D30CFC0, 8 bytes long.
 Data: <  + &#216;   > 00 00 2B 0D D8 01 00 00 
{3834661} normal block at 0x000001D80F0C3EF0, 180 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 0x000001D80D30DBA0, 8 bytes long.
 Data: < B  &#216;   > 80 42 0C 0F D8 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001D80D300E30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D80D302070, 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 0x000001D80D315820, 16 bytes long.
 Data: <hg1 &#216;           > 68 67 31 0D D8 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D80D315410, 16 bytes long.
 Data: <@g1 &#216;           > 40 67 31 0D D8 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D80D310B00, 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 0x000001D80D315A00, 16 bytes long.
 Data: < g1 &#216;           > 18 67 31 0D D8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D80D315AF0, 16 bytes long.
 Data: <&#240;f1 &#216;           > F0 66 31 0D D8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D80D315EB0, 16 bytes long.
 Data: <&#200;f1 &#216;           > C8 66 31 0D D8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D80D315E60, 16 bytes long.
 Data: <&#160;f1 &#216;           > A0 66 31 0D D8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D80D3104E0, 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 0x000001D80D315E10, 16 bytes long.
 Data: < &#180;/ &#216;           > 18 B4 2F 0D D8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D80D311280, 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 0x000001D80D315910, 16 bytes long.
 Data: <&#240;&#179;/ &#216;           > F0 B3 2F 0D D8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D80D3158C0, 16 bytes long.
 Data: <&#200;&#179;/ &#216;           > C8 B3 2F 0D D8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D80D315DC0, 16 bytes long.
 Data: <&#160;&#179;/ &#216;           > A0 B3 2F 0D D8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D80D315730, 16 bytes long.
 Data: <x&#179;/ &#216;           > 78 B3 2F 0D D8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D80D3155A0, 16 bytes long.
 Data: <P&#179;/ &#216;           > 50 B3 2F 0D D8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D80D315D20, 16 bytes long.
 Data: <(&#179;/ &#216;           > 28 B3 2F 0D D8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D80D311220, 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 0x000001D80D3153C0, 16 bytes long.
 Data: < &#179;/ &#216;           > 00 B3 2F 0D D8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D80D2FB300, 320 bytes long.
 Data: <&#192;S1 &#216;     1 &#216;   > C0 53 31 0D D8 01 00 00 20 12 31 0D D8 01 00 00 
{275} normal block at 0x000001D80D3160E0, 16 bytes long.
 Data: < f1 &#216;           > 80 66 31 0D D8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D80D315FF0, 16 bytes long.
 Data: <Xf1 &#216;           > 58 66 31 0D D8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D80D310C20, 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 0x000001D80D315FA0, 16 bytes long.
 Data: <0f1 &#216;           > 30 66 31 0D D8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D80D310AA0, 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 0x000001D80D3157D0, 16 bytes long.
 Data: <xe1 &#216;           > 78 65 31 0D D8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D80D315CD0, 16 bytes long.
 Data: <Pe1 &#216;           > 50 65 31 0D D8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D80D3159B0, 16 bytes long.
 Data: <(e1 &#216;           > 28 65 31 0D D8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D80D315870, 16 bytes long.
 Data: < e1 &#216;           > 00 65 31 0D D8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D80D315A50, 16 bytes long.
 Data: <&#216;d1 &#216;           > D8 64 31 0D D8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D80D316180, 16 bytes long.
 Data: <&#176;d1 &#216;           > B0 64 31 0D D8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D80D315370, 16 bytes long.
 Data: <  1 &#216;           > 80 07 31 0D D8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D80D310780, 40 bytes long.
 Data: <pS1 &#216;   &#192;N  &#216;   > 70 53 31 0D D8 01 00 00 C0 4E 06 0F D8 01 00 00 
{261} normal block at 0x000001D80D315D70, 16 bytes long.
 Data: < d1 &#216;           > 90 64 31 0D D8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D80D315F50, 16 bytes long.
 Data: <hd1 &#216;           > 68 64 31 0D D8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D80D310E00, 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 0x000001D80D315690, 16 bytes long.
 Data: <@d1 &#216;           > 40 64 31 0D D8 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D80D316440, 992 bytes long.
 Data: < V1 &#216;     1 &#216;   > 90 56 31 0D D8 01 00 00 00 0E 31 0D D8 01 00 00 
{93} normal block at 0x000001D80D311040, 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 0x000001D80D30D6F0, 16 bytes long.
 Data: <&#224;&#231;/ &#216;           > E0 E7 2F 0D D8 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001D80D2FE7E0, 40 bytes long.
 Data: <&#240;&#214;0 &#216;   @ 1 &#216;   > F0 D6 30 0D D8 01 00 00 40 10 31 0D D8 01 00 00 
{70} normal block at 0x000001D80D30D2E0, 16 bytes long.
 Data: < &#234;X(&#246;           > 80 EA 58 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D80D30DAB0, 16 bytes long.
 Data: <@&#233;X(&#246;           > 40 E9 58 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D80D30DB00, 16 bytes long.
 Data: <&#248;WU(&#246;           > F8 57 55 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D80D30D290, 16 bytes long.
 Data: <&#216;WU(&#246;           > D8 57 55 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D80D30D560, 16 bytes long.
 Data: <P U(&#246;           > 50 04 55 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D80D30DC90, 16 bytes long.
 Data: <0 U(&#246;           > 30 04 55 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D80D30D010, 16 bytes long.
 Data: <&#224; U(&#246;           > E0 02 55 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D80D30DA10, 16 bytes long.
 Data: <  U(&#246;           > 10 04 55 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D80D30DB50, 16 bytes long.
 Data: <p U(&#246;           > 70 04 55 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D80D30DE20, 16 bytes long.
 Data: < &#192;S(&#246;           > 18 C0 53 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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