Task 38583297

Name PFKFB3_A39_A34_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-4-5-RND8492_0
Workunit 31547453
Created 14 Dec 2025, 0:50:17 UTC
Sent 14 Dec 2025, 0:50:23 UTC
Report deadline 19 Dec 2025, 0:50:23 UTC
Received 14 Dec 2025, 20:15:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648089
Run time 5 hours 26 min 21 sec
CPU time 5 hours 26 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 48,745.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 793.71 MB
Peak swap size 7.14 GB
Peak disk usage 3.73 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:25:07 (7320): wrapper (7.9.26016): starting
08:25:07 (7320): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A34_0.pdb
QB_A39_A34_0.xml
QB_A39_A34_equil.pdb
QB_A39_A34.inpcrd
QB_A39_A34_input.yaml
QB_A39_A34_mdlambda.pdb
QB_A39_A34_min.pdb
QB_A39_A34_npt.pdb
QB_A39_A34.pdb
QB_A39_A34.prmtop
QB_A39_A34_sys.xml
QB_A39_A34_therm.pdb
run.bat
run.sh
08:25:09 (7320): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:25:09 (7320): 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
13:47:34 (7320): C:/Windows/system32/cmd.exe exited; CPU time 19581.765625
13:47:34 (7320): 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: 238166991 bytes.
Dumping objects ->
{3835564} normal block at 0x00000204E29B1BD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835553} normal block at 0x00000204E29B19A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x00000204E29B1EE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835531} normal block at 0x00000204E29B1A10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835520} normal block at 0x00000204E29B1A80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835489} normal block at 0x00000204E2AA63B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835478} normal block at 0x00000204E0D3B3E0, 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) : {3835475} normal block at 0x00000204E0D4CDA0, 8 bytes long.
 Data: <   &#225;    > 00 00 1E E1 04 02 00 00 
{3834699} normal block at 0x00000204E0D3B690, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x00000204E0D4C800, 8 bytes long.
 Data: <&#192;&#227;&#155;&#226;    > C0 E3 9B E2 04 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000204E0D413F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000204E0D3E940, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x00000204E0D54950, 16 bytes long.
 Data: <&#216;V&#213;&#224;            > D8 56 D5 E0 04 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000204E0D54A90, 16 bytes long.
 Data: <&#176;V&#213;&#224;            > B0 56 D5 E0 04 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000204E0D4FDD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x00000204E0D54B30, 16 bytes long.
 Data: < V&#213;&#224;            > 88 56 D5 E0 04 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000204E0D54AE0, 16 bytes long.
 Data: <`V&#213;&#224;            > 60 56 D5 E0 04 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000204E0D54220, 16 bytes long.
 Data: <8V&#213;&#224;            > 38 56 D5 E0 04 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000204E0D54EF0, 16 bytes long.
 Data: < V&#213;&#224;            > 10 56 D5 E0 04 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000204E0D3F980, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x00000204E0D54DB0, 16 bytes long.
 Data: < &#253;&#211;&#224;            > 08 FD D3 E0 04 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000204E0D50430, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x00000204E0D54630, 16 bytes long.
 Data: <&#224;&#252;&#211;&#224;            > E0 FC D3 E0 04 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000204E0D54130, 16 bytes long.
 Data: <&#184;&#252;&#211;&#224;            > B8 FC D3 E0 04 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000204E0D53FF0, 16 bytes long.
 Data: < &#252;&#211;&#224;            > 90 FC D3 E0 04 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000204E0D54540, 16 bytes long.
 Data: <h&#252;&#211;&#224;            > 68 FC D3 E0 04 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000204E0D54090, 16 bytes long.
 Data: <@&#252;&#211;&#224;            > 40 FC D3 E0 04 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000204E0D544F0, 16 bytes long.
 Data: < &#252;&#211;&#224;            > 18 FC D3 E0 04 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000204E0D4FD10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x00000204E0D544A0, 16 bytes long.
 Data: <&#240;&#251;&#211;&#224;            > F0 FB D3 E0 04 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000204E0D3FBF0, 320 bytes long.
 Data: <&#160;D&#213;&#224;     &#253;&#212;&#224;    > A0 44 D5 E0 04 02 00 00 10 FD D4 E0 04 02 00 00 
{271} normal block at 0x00000204E0D54BD0, 16 bytes long.
 Data: <&#240;U&#213;&#224;            > F0 55 D5 E0 04 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000204E0D54680, 16 bytes long.
 Data: <&#200;U&#213;&#224;            > C8 55 D5 E0 04 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000204E0D507F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x00000204E0D542C0, 16 bytes long.
 Data: <&#160;U&#213;&#224;            > A0 55 D5 E0 04 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000204E0D503D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x00000204E0D54F40, 16 bytes long.
 Data: <&#232;T&#213;&#224;            > E8 54 D5 E0 04 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000204E0D549A0, 16 bytes long.
 Data: <&#192;T&#213;&#224;            > C0 54 D5 E0 04 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000204E0D543B0, 16 bytes long.
 Data: < T&#213;&#224;            > 98 54 D5 E0 04 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000204E0D540E0, 16 bytes long.
 Data: <pT&#213;&#224;            > 70 54 D5 E0 04 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000204E0D54180, 16 bytes long.
 Data: <HT&#213;&#224;            > 48 54 D5 E0 04 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000204E0D54450, 16 bytes long.
 Data: < T&#213;&#224;            > 20 54 D5 E0 04 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000204E0D54770, 16 bytes long.
 Data: < &#206;&#211;&#224;            > 20 CE D3 E0 04 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000204E0D3CE20, 40 bytes long.
 Data: <pG&#213;&#224;    &#176;c&#170;&#226;    > 70 47 D5 E0 04 02 00 00 B0 63 AA E2 04 02 00 00 
{257} normal block at 0x00000204E0D54310, 16 bytes long.
 Data: < T&#213;&#224;            > 00 54 D5 E0 04 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000204E0D54040, 16 bytes long.
 Data: <&#216;S&#213;&#224;            > D8 53 D5 E0 04 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000204E0D509D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x00000204E0D54360, 16 bytes long.
 Data: <&#176;S&#213;&#224;            > B0 53 D5 E0 04 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000204E0D553B0, 992 bytes long.
 Data: <`C&#213;&#224;    &#208;	&#213;&#224;    > 60 43 D5 E0 04 02 00 00 D0 09 D5 E0 04 02 00 00 
{89} normal block at 0x00000204E0D500D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x00000204E0D4CD50, 16 bytes long.
 Data: <0&#194;&#211;&#224;            > 30 C2 D3 E0 04 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x00000204E0D3C230, 40 bytes long.
 Data: <P&#205;&#212;&#224;    &#208; &#213;&#224;    > 50 CD D4 E0 04 02 00 00 D0 00 D5 E0 04 02 00 00 
{66} normal block at 0x00000204E0D4CBC0, 16 bytes long.
 Data: < &#234;&#147;&#192;&#247;           > 80 EA 93 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000204E0D4C850, 16 bytes long.
 Data: <@&#233;&#147;&#192;&#247;           > 40 E9 93 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000204E0D4CF30, 16 bytes long.
 Data: <&#248;W &#192;&#247;           > F8 57 90 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000204E0D4CA30, 16 bytes long.
 Data: <&#216;W &#192;&#247;           > D8 57 90 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000204E0D4C940, 16 bytes long.
 Data: <P  &#192;&#247;           > 50 04 90 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000204E0D4CD00, 16 bytes long.
 Data: <0  &#192;&#247;           > 30 04 90 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000204E0D4D340, 16 bytes long.
 Data: <&#224;  &#192;&#247;           > E0 02 90 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000204E0D4CCB0, 16 bytes long.
 Data: <   &#192;&#247;           > 10 04 90 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000204E0D4CA80, 16 bytes long.
 Data: <p  &#192;&#247;           > 70 04 90 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000204E0D4D250, 16 bytes long.
 Data: < &#192;&#142;&#192;&#247;           > 18 C0 8E C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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