Task 38583723

Name PFKFB3_A25_A40_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND8612_0
Workunit 31547789
Created 14 Dec 2025, 14:36:02 UTC
Sent 14 Dec 2025, 14:36:07 UTC
Report deadline 19 Dec 2025, 14:36:07 UTC
Received 14 Dec 2025, 19:36:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 644627
Run time 4 hours 49 min 23 sec
CPU time 4 hours 36 min 5 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,775.77 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 793.50 MB
Peak swap size 8.62 GB
Peak disk usage 4.07 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
09:42:55 (24120): wrapper (7.9.26016): starting
09:42:55 (24120): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A40_0.pdb
QB_A25_A40_0.xml
QB_A25_A40_equil.pdb
QB_A25_A40.inpcrd
QB_A25_A40_input.yaml
QB_A25_A40_mdlambda.pdb
QB_A25_A40_min.pdb
QB_A25_A40_npt.pdb
QB_A25_A40.pdb
QB_A25_A40.prmtop
QB_A25_A40_sys.xml
QB_A25_A40_therm.pdb
run.bat
run.sh
09:43:18 (24120): Library/usr/bin/tar.exe exited; CPU time 0.156250
09:43:19 (24120): 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\0\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\0\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
14:31:42 (24120): C:/Windows/system32/cmd.exe exited; CPU time 16564.937500
14:31:43 (24120): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 379081283 bytes.
Dumping objects ->
{3835425} normal block at 0x00000208DE004EA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835414} normal block at 0x00000208DE004DC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835403} normal block at 0x00000208DE004E30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835392} normal block at 0x00000208DE004FF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835381} normal block at 0x00000208DE004D50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835350} normal block at 0x00000208DFD86940, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835337} normal block at 0x00000208DDFFDA80, 8 bytes long.
 Data: <  &#249;&#221;    > 00 00 F9 DD 08 02 00 00 
{3833955} normal block at 0x00000208DDFFD3A0, 8 bytes long.
 Data: <p&#235;&#201;&#223;    > 70 EB C9 DF 08 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000208DDFF07A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000208DDFF1970, 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 0x00000208DE005C00, 16 bytes long.
 Data: <Xh &#222;            > 58 68 00 DE 08 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000208DE0055C0, 16 bytes long.
 Data: <0h &#222;            > 30 68 00 DE 08 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000208DE000870, 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 0x00000208DE0063D0, 16 bytes long.
 Data: < h &#222;            > 08 68 00 DE 08 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000208DE005FC0, 16 bytes long.
 Data: <&#224;g &#222;            > E0 67 00 DE 08 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000208DE005890, 16 bytes long.
 Data: <&#184;g &#222;            > B8 67 00 DE 08 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000208DE005610, 16 bytes long.
 Data: < g &#222;            > 90 67 00 DE 08 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000208DE004A40, 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 0x00000208DE005BB0, 16 bytes long.
 Data: <H&#231;&#254;&#221;            > 48 E7 FE DD 08 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000208DE001290, 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 0x00000208DE0057F0, 16 bytes long.
 Data: < &#231;&#254;&#221;            > 20 E7 FE DD 08 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000208DE005F70, 16 bytes long.
 Data: <&#248;&#230;&#254;&#221;            > F8 E6 FE DD 08 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000208DE0057A0, 16 bytes long.
 Data: <&#208;&#230;&#254;&#221;            > D0 E6 FE DD 08 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000208DE005F20, 16 bytes long.
 Data: <&#168;&#230;&#254;&#221;            > A8 E6 FE DD 08 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000208DE005DE0, 16 bytes long.
 Data: < &#230;&#254;&#221;            > 80 E6 FE DD 08 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000208DE006380, 16 bytes long.
 Data: <X&#230;&#254;&#221;            > 58 E6 FE DD 08 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000208DE001470, 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 0x00000208DE005ED0, 16 bytes long.
 Data: <0&#230;&#254;&#221;            > 30 E6 FE DD 08 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000208DDFEE630, 320 bytes long.
 Data: <&#208;^ &#222;    p  &#222;    > D0 5E 00 DE 08 02 00 00 70 14 00 DE 08 02 00 00 
{273} normal block at 0x00000208DE005D40, 16 bytes long.
 Data: <pg &#222;            > 70 67 00 DE 08 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000208DE006330, 16 bytes long.
 Data: <Hg &#222;            > 48 67 00 DE 08 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000208DE000810, 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 0x00000208DE006420, 16 bytes long.
 Data: < g &#222;            > 20 67 00 DE 08 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000208DE001170, 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 0x00000208DE006010, 16 bytes long.
 Data: <hf &#222;            > 68 66 00 DE 08 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000208DE005B10, 16 bytes long.
 Data: <@f &#222;            > 40 66 00 DE 08 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000208DE005B60, 16 bytes long.
 Data: < f &#222;            > 18 66 00 DE 08 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000208DE0061F0, 16 bytes long.
 Data: <&#240;e &#222;            > F0 65 00 DE 08 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000208DE005D90, 16 bytes long.
 Data: <&#200;e &#222;            > C8 65 00 DE 08 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000208DE0061A0, 16 bytes long.
 Data: <&#160;e &#222;            > A0 65 00 DE 08 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000208DE005750, 16 bytes long.
 Data: < K &#222;            > 20 4B 00 DE 08 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000208DE004B20, 40 bytes long.
 Data: <PW &#222;    @i&#216;&#223;    > 50 57 00 DE 08 02 00 00 40 69 D8 DF 08 02 00 00 
{259} normal block at 0x00000208DE0059D0, 16 bytes long.
 Data: < e &#222;            > 80 65 00 DE 08 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000208DE005700, 16 bytes long.
 Data: <Xe &#222;            > 58 65 00 DE 08 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000208DE000990, 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 0x00000208DE005E30, 16 bytes long.
 Data: <0e &#222;            > 30 65 00 DE 08 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000208DE006530, 992 bytes long.
 Data: <0^ &#222;     	 &#222;    > 30 5E 00 DE 08 02 00 00 90 09 00 DE 08 02 00 00 
{91} normal block at 0x00000208DE0009F0, 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 0x00000208DDFFD0D0, 16 bytes long.
 Data: <P&#227;&#254;&#221;            > 50 E3 FE DD 08 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000208DDFEE350, 40 bytes long.
 Data: <&#208;&#208;&#255;&#221;    &#240;	 &#222;    > D0 D0 FF DD 08 02 00 00 F0 09 00 DE 08 02 00 00 
{68} normal block at 0x00000208DDFFD300, 16 bytes long.
 Data: < &#234;r&#248;&#246;           > 80 EA 72 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000208DDFFD350, 16 bytes long.
 Data: <@&#233;r&#248;&#246;           > 40 E9 72 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000208DDFFD490, 16 bytes long.
 Data: <&#248;Wo&#248;&#246;           > F8 57 6F F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000208DDFFCF40, 16 bytes long.
 Data: <&#216;Wo&#248;&#246;           > D8 57 6F F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000208DDFFDE40, 16 bytes long.
 Data: <P o&#248;&#246;           > 50 04 6F F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000208DDFFDDA0, 16 bytes long.
 Data: <0 o&#248;&#246;           > 30 04 6F F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000208DDFFD710, 16 bytes long.
 Data: <&#224; o&#248;&#246;           > E0 02 6F F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000208DDFFD210, 16 bytes long.
 Data: <  o&#248;&#246;           > 10 04 6F F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000208DDFFCF90, 16 bytes long.
 Data: <p o&#248;&#246;           > 70 04 6F F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000208DDFFD120, 16 bytes long.
 Data: < &#192;m&#248;&#246;           > 18 C0 6D F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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