Task 38584771

Name PFKFB3_A28_A32_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND4258_0
Workunit 31548286
Created 17 Dec 2025, 23:56:23 UTC
Sent 17 Dec 2025, 23:56:23 UTC
Report deadline 22 Dec 2025, 23:56:23 UTC
Received 18 Dec 2025, 17:11:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 620997
Run time 16 hours 43 min 42 sec
CPU time 16 hours 43 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,610.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 711.05 MB
Peak swap size 6.98 GB
Peak disk usage 3.72 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:16:13 (7012): wrapper (7.9.26016): starting
17:16:13 (7012): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A32_0.pdb
QB_A28_A32_0.xml
QB_A28_A32_equil.pdb
QB_A28_A32.inpcrd
QB_A28_A32_input.yaml
QB_A28_A32_mdlambda.pdb
QB_A28_A32_min.pdb
QB_A28_A32_npt.pdb
QB_A28_A32.pdb
QB_A28_A32.prmtop
QB_A28_A32_sys.xml
QB_A28_A32_therm.pdb
run.bat
run.sh
17:16:17 (7012): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:16:17 (7012): 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
10:10:14 (7012): C:/Windows/system32/cmd.exe exited; CPU time 60222.625000
10:10:14 (7012): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 953777367 bytes.
Dumping objects ->
{3835557} normal block at 0x000002A19016A550, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835546} normal block at 0x000002A190145520, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835535} normal block at 0x000002A1901453D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835524} normal block at 0x000002A190145440, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835513} normal block at 0x000002A190145360, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835482} normal block at 0x000002A191DCAE00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835471} normal block at 0x000002A191CF0D50, 160 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) : {3835468} normal block at 0x000002A19013D800, 8 bytes long.
 Data: <  a &#161;   > 00 00 61 90 A1 02 00 00 
{3834691} normal block at 0x000002A191CF0730, 160 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 0x000002A19013DCB0, 8 bytes long.
 Data: < &#215;  &#161;   > 10 D7 12 90 A1 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002A1901313C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002A190132730, 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 0x000002A190145C70, 16 bytes long.
 Data: <hn  &#161;           > 68 6E 14 90 A1 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002A190145EA0, 16 bytes long.
 Data: <@n  &#161;           > 40 6E 14 90 A1 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002A190141650, 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 0x000002A190146A30, 16 bytes long.
 Data: < n  &#161;           > 18 6E 14 90 A1 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002A190146670, 16 bytes long.
 Data: <&#240;m  &#161;           > F0 6D 14 90 A1 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002A190146760, 16 bytes long.
 Data: <&#200;m  &#161;           > C8 6D 14 90 A1 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A1901468F0, 16 bytes long.
 Data: <&#160;m  &#161;           > A0 6D 14 90 A1 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A190145130, 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 0x000002A1901468A0, 16 bytes long.
 Data: <H   &#161;           > 48 07 13 90 A1 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A190141950, 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 0x000002A190146530, 16 bytes long.
 Data: <    &#161;           > 20 07 13 90 A1 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A190145DB0, 16 bytes long.
 Data: <&#248;   &#161;           > F8 06 13 90 A1 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A190146710, 16 bytes long.
 Data: <&#208;   &#161;           > D0 06 13 90 A1 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A190146850, 16 bytes long.
 Data: <&#168;   &#161;           > A8 06 13 90 A1 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A190146580, 16 bytes long.
 Data: <    &#161;           > 80 06 13 90 A1 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A190146940, 16 bytes long.
 Data: <X   &#161;           > 58 06 13 90 A1 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A190141B30, 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 0x000002A1901464E0, 16 bytes long.
 Data: <0   &#161;           > 30 06 13 90 A1 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A190130630, 320 bytes long.
 Data: <&#224;d  &#161;   0   &#161;   > E0 64 14 90 A1 02 00 00 30 1B 14 90 A1 02 00 00 
{275} normal block at 0x000002A1901461C0, 16 bytes long.
 Data: < m  &#161;           > 80 6D 14 90 A1 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A190146440, 16 bytes long.
 Data: <Xm  &#161;           > 58 6D 14 90 A1 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A190141DD0, 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 0x000002A1901463F0, 16 bytes long.
 Data: <0m  &#161;           > 30 6D 14 90 A1 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A190141A10, 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 0x000002A190146490, 16 bytes long.
 Data: <xl  &#161;           > 78 6C 14 90 A1 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A190146620, 16 bytes long.
 Data: <Pl  &#161;           > 50 6C 14 90 A1 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A190146A80, 16 bytes long.
 Data: <(l  &#161;           > 28 6C 14 90 A1 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A190145FE0, 16 bytes long.
 Data: < l  &#161;           > 00 6C 14 90 A1 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A190146350, 16 bytes long.
 Data: <&#216;k  &#161;           > D8 6B 14 90 A1 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A190146120, 16 bytes long.
 Data: <&#176;k  &#161;           > B0 6B 14 90 A1 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A1901469E0, 16 bytes long.
 Data: <pV  &#161;           > 70 56 14 90 A1 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A190145670, 40 bytes long.
 Data: <&#224;i  &#161;    &#174;&#220;&#145;&#161;   > E0 69 14 90 A1 02 00 00 00 AE DC 91 A1 02 00 00 
{261} normal block at 0x000002A190146990, 16 bytes long.
 Data: < k  &#161;           > 90 6B 14 90 A1 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002A1901462B0, 16 bytes long.
 Data: <hk  &#161;           > 68 6B 14 90 A1 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002A190141EF0, 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 0x000002A190146080, 16 bytes long.
 Data: <@k  &#161;           > 40 6B 14 90 A1 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002A190146B40, 992 bytes long.
 Data: < `  &#161;   &#240;   &#161;   > 80 60 14 90 A1 02 00 00 F0 1E 14 90 A1 02 00 00 
{93} normal block at 0x000002A190141110, 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 0x000002A19013D530, 16 bytes long.
 Data: < &#198;  &#161;           > 10 C6 12 90 A1 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002A19012C610, 40 bytes long.
 Data: <0&#213;  &#161;       &#161;   > 30 D5 13 90 A1 02 00 00 10 11 14 90 A1 02 00 00 
{70} normal block at 0x000002A19013DF80, 16 bytes long.
 Data: < &#234;&#189;&#251;&#247;           > 80 EA BD FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002A19013D8A0, 16 bytes long.
 Data: <@&#233;&#189;&#251;&#247;           > 40 E9 BD FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002A19013D670, 16 bytes long.
 Data: <&#248;W&#186;&#251;&#247;           > F8 57 BA FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A19013DC10, 16 bytes long.
 Data: <&#216;W&#186;&#251;&#247;           > D8 57 BA FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A19013DD00, 16 bytes long.
 Data: <P &#186;&#251;&#247;           > 50 04 BA FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A19013E070, 16 bytes long.
 Data: <0 &#186;&#251;&#247;           > 30 04 BA FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A19013D580, 16 bytes long.
 Data: <&#224; &#186;&#251;&#247;           > E0 02 BA FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A19013DF30, 16 bytes long.
 Data: <  &#186;&#251;&#247;           > 10 04 BA FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002A19013D3F0, 16 bytes long.
 Data: <p &#186;&#251;&#247;           > 70 04 BA FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002A19013D850, 16 bytes long.
 Data: < &#192;&#184;&#251;&#247;           > 18 C0 B8 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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