Task 38583071

Name PFKFB3_A28_A37_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND8094_0
Workunit 31547272
Created 13 Dec 2025, 18:43:28 UTC
Sent 13 Dec 2025, 18:43:31 UTC
Report deadline 18 Dec 2025, 18:43:31 UTC
Received 14 Dec 2025, 19:28:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639498
Run time 1 days 0 hours 36 min 37 sec
CPU time 23 hours 36 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 4,086.43 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 708.83 MB
Peak swap size 2.28 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:50:38 (1148): wrapper (7.9.26016): starting
11:50:39 (1148): 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
11:50:44 (1148): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:50:44 (1148): 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\2\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\2\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
12:24:43 (1148): C:/Windows/system32/cmd.exe exited; CPU time 84989.000000
12:24:43 (1148): 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: 962316751 bytes.
Dumping objects ->
{3835280} normal block at 0x000001E9E6520A70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835269} normal block at 0x000001E9E6521100, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x000001E9E65208B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835247} normal block at 0x000001E9E65207D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x000001E9E6520920, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835205} normal block at 0x000001E9E65EB280, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835194} normal block at 0x000001E9E4B92810, 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) : {3835190} normal block at 0x000001E9E4B868E0, 8 bytes long.
 Data: <  &#182;&#228;&#233;   > 00 00 B6 E4 E9 01 00 00 
{3834573} normal block at 0x000001E9E4B926E0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000001E9E4B866B0, 8 bytes long.
 Data: <P?R&#230;&#233;   > 50 3F 52 E6 E9 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001E9E4B90160, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E9E4B910A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001E9E4B91290, 16 bytes long.
 Data: <H:&#185;&#228;&#233;           > 48 3A B9 E4 E9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E9E4B91A60, 16 bytes long.
 Data: < :&#185;&#228;&#233;           > 20 3A B9 E4 E9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E9E4B8D410, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001E9E4B91790, 16 bytes long.
 Data: <&#248;9&#185;&#228;&#233;           > F8 39 B9 E4 E9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E9E4B91560, 16 bytes long.
 Data: <&#208;9&#185;&#228;&#233;           > D0 39 B9 E4 E9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E9E4B91650, 16 bytes long.
 Data: <&#168;9&#185;&#228;&#233;           > A8 39 B9 E4 E9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E9E4B911A0, 16 bytes long.
 Data: < 9&#185;&#228;&#233;           > 80 39 B9 E4 E9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E9E4B8CD10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001E9E4B91740, 16 bytes long.
 Data: <8 &#185;&#228;&#233;           > 38 10 B9 E4 E9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E9E4B8DB90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001E9E4B91600, 16 bytes long.
 Data: <  &#185;&#228;&#233;           > 10 10 B9 E4 E9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E9E4B920F0, 16 bytes long.
 Data: <&#232; &#185;&#228;&#233;           > E8 0F B9 E4 E9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E9E4B91A10, 16 bytes long.
 Data: <&#192; &#185;&#228;&#233;           > C0 0F B9 E4 E9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E9E4B916A0, 16 bytes long.
 Data: <  &#185;&#228;&#233;           > 98 0F B9 E4 E9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E9E4B919C0, 16 bytes long.
 Data: <p &#185;&#228;&#233;           > 70 0F B9 E4 E9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E9E4B920A0, 16 bytes long.
 Data: <H &#185;&#228;&#233;           > 48 0F B9 E4 E9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E9E4B8DA70, 32 bytes long.
 Data: <CUDA_DEVICE=2 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 32 00 50 55 
{270} normal block at 0x000001E9E4B913D0, 16 bytes long.
 Data: <  &#185;&#228;&#233;           > 20 0F B9 E4 E9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E9E4B90F20, 320 bytes long.
 Data: <&#208; &#185;&#228;&#233;   p&#218;&#184;&#228;&#233;   > D0 13 B9 E4 E9 01 00 00 70 DA B8 E4 E9 01 00 00 
{268} normal block at 0x000001E9E4B91510, 16 bytes long.
 Data: <`9&#185;&#228;&#233;           > 60 39 B9 E4 E9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E9E4B91970, 16 bytes long.
 Data: <89&#185;&#228;&#233;           > 38 39 B9 E4 E9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E9E4B8DA10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001E9E4B912E0, 16 bytes long.
 Data: < 9&#185;&#228;&#233;           > 10 39 B9 E4 E9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E9E4B8D1D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001E9E4B916F0, 16 bytes long.
 Data: <X8&#185;&#228;&#233;           > 58 38 B9 E4 E9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E9E4B91BF0, 16 bytes long.
 Data: <08&#185;&#228;&#233;           > 30 38 B9 E4 E9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E9E4B92050, 16 bytes long.
 Data: < 8&#185;&#228;&#233;           > 08 38 B9 E4 E9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E9E4B91CE0, 16 bytes long.
 Data: <&#224;7&#185;&#228;&#233;           > E0 37 B9 E4 E9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E9E4B91EC0, 16 bytes long.
 Data: <&#184;7&#185;&#228;&#233;           > B8 37 B9 E4 E9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E9E4B91920, 16 bytes long.
 Data: < 7&#185;&#228;&#233;           > 90 37 B9 E4 E9 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E9E4B918D0, 16 bytes long.
 Data: <&#192;&#203;&#184;&#228;&#233;           > C0 CB B8 E4 E9 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001E9E4B8CBC0, 40 bytes long.
 Data: <&#208; &#185;&#228;&#233;    &#178;^&#230;&#233;   > D0 18 B9 E4 E9 01 00 00 80 B2 5E E6 E9 01 00 00 
{254} normal block at 0x000001E9E4B915B0, 16 bytes long.
 Data: <p7&#185;&#228;&#233;           > 70 37 B9 E4 E9 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001E9E4B91240, 16 bytes long.
 Data: <H7&#185;&#228;&#233;           > 48 37 B9 E4 E9 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001E9E4B8DCB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001E9E4B91F10, 16 bytes long.
 Data: < 7&#185;&#228;&#233;           > 20 37 B9 E4 E9 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001E9E4B93720, 992 bytes long.
 Data: <  &#185;&#228;&#233;   &#176;&#220;&#184;&#228;&#233;   > 10 1F B9 E4 E9 01 00 00 B0 DC B8 E4 E9 01 00 00 
{86} normal block at 0x000001E9E4B8DDD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001E9E4B87240, 16 bytes long.
 Data: <P&#203;&#184;&#228;&#233;           > 50 CB B8 E4 E9 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001E9E4B8CB50, 40 bytes long.
 Data: <@r&#184;&#228;&#233;   &#208;&#221;&#184;&#228;&#233;   > 40 72 B8 E4 E9 01 00 00 D0 DD B8 E4 E9 01 00 00 
{63} normal block at 0x000001E9E4B87420, 16 bytes long.
 Data: < &#234;3&#239;&#246;           > 80 EA 33 EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E9E4B869D0, 16 bytes long.
 Data: <@&#233;3&#239;&#246;           > 40 E9 33 EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E9E4B871A0, 16 bytes long.
 Data: <&#248;W0&#239;&#246;           > F8 57 30 EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E9E4B87150, 16 bytes long.
 Data: <&#216;W0&#239;&#246;           > D8 57 30 EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E9E4B86840, 16 bytes long.
 Data: <P 0&#239;&#246;           > 50 04 30 EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001E9E4B87100, 16 bytes long.
 Data: <0 0&#239;&#246;           > 30 04 30 EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001E9E4B86660, 16 bytes long.
 Data: <&#224; 0&#239;&#246;           > E0 02 30 EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001E9E4B86DE0, 16 bytes long.
 Data: <  0&#239;&#246;           > 10 04 30 EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001E9E4B86890, 16 bytes long.
 Data: <p 0&#239;&#246;           > 70 04 30 EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001E9E4B87060, 16 bytes long.
 Data: < &#192;.&#239;&#246;           > 18 C0 2E EF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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