Task 38582492

Name PFKFB3_A28_A37_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND6148_0
Workunit 31546800
Created 13 Dec 2025, 6:04:37 UTC
Sent 13 Dec 2025, 6:04:56 UTC
Report deadline 18 Dec 2025, 6:04:56 UTC
Received 13 Dec 2025, 18:35:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631047
Run time 11 hours 41 min 5 sec
CPU time 11 hours 31 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 14,933.84 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 820.63 MB
Peak swap size 9.32 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:17:02 (2940): wrapper (7.9.26016): starting
15:17:02 (2940): 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
15:17:06 (2940): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:17:06 (2940): 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
02:56:35 (2940): C:/Windows/system32/cmd.exe exited; CPU time 41495.046875
02:56:35 (2940): 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: 730753901 bytes.
Dumping objects ->
{3835552} normal block at 0x000001748D52BF70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835541} normal block at 0x000001748D52BC60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835530} normal block at 0x000001748B3C4CA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835519} normal block at 0x000001748B3C4C30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835508} normal block at 0x000001748B3C4A00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835477} normal block at 0x000001748D575100, 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) : {3835464} normal block at 0x000001748B3BDBE0, 8 bytes long.
 Data: <    t   > 00 00 89 8B 74 01 00 00 
{3834045} normal block at 0x000001748B3BD000, 8 bytes long.
 Data: < &#213;: t   > 80 D5 3A 8B 74 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001748B3B0B10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001748B3B1910, 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 0x000001748B3C5800, 16 bytes long.
 Data: < e< t           > E8 65 3C 8B 74 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001748B3C5760, 16 bytes long.
 Data: <&#192;e< t           > C0 65 3C 8B 74 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001748B3C1610, 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 0x000001748B3C5D50, 16 bytes long.
 Data: < e< t           > 98 65 3C 8B 74 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001748B3C56C0, 16 bytes long.
 Data: <pe< t           > 70 65 3C 8B 74 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001748B3C59E0, 16 bytes long.
 Data: <He< t           > 48 65 3C 8B 74 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001748B3C58A0, 16 bytes long.
 Data: < e< t           > 20 65 3C 8B 74 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001748B3C4AE0, 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 0x000001748B3C57B0, 16 bytes long.
 Data: <8&#179;: t           > 38 B3 3A 8B 74 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001748B3C0F50, 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 0x000001748B3C5F30, 16 bytes long.
 Data: < &#179;: t           > 10 B3 3A 8B 74 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001748B3C6250, 16 bytes long.
 Data: < &#178;: t           > E8 B2 3A 8B 74 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001748B3C5E90, 16 bytes long.
 Data: <&#192;&#178;: t           > C0 B2 3A 8B 74 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001748B3C5620, 16 bytes long.
 Data: < &#178;: t           > 98 B2 3A 8B 74 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001748B3C5BC0, 16 bytes long.
 Data: <p&#178;: t           > 70 B2 3A 8B 74 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001748B3C61B0, 16 bytes long.
 Data: <H&#178;: t           > 48 B2 3A 8B 74 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001748B3C0B90, 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 0x000001748B3C6110, 16 bytes long.
 Data: < &#178;: t           > 20 B2 3A 8B 74 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001748B3AB220, 320 bytes long.
 Data: < a< t     < t   > 10 61 3C 8B 74 01 00 00 90 0B 3C 8B 74 01 00 00 
{273} normal block at 0x000001748B3C5710, 16 bytes long.
 Data: < e< t           > 00 65 3C 8B 74 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001748B3C5530, 16 bytes long.
 Data: <&#216;d< t           > D8 64 3C 8B 74 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001748B3C1550, 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 0x000001748B3C5D00, 16 bytes long.
 Data: <&#176;d< t           > B0 64 3C 8B 74 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001748B3C1010, 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 0x000001748B3C5CB0, 16 bytes long.
 Data: < c< t           > F8 63 3C 8B 74 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001748B3C54E0, 16 bytes long.
 Data: <&#208;c< t           > D0 63 3C 8B 74 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001748B3C6070, 16 bytes long.
 Data: <&#168;c< t           > A8 63 3C 8B 74 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001748B3C5FD0, 16 bytes long.
 Data: < c< t           > 80 63 3C 8B 74 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001748B3C5E40, 16 bytes long.
 Data: <Xc< t           > 58 63 3C 8B 74 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001748B3C5300, 16 bytes long.
 Data: <0c< t           > 30 63 3C 8B 74 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001748B3C6020, 16 bytes long.
 Data: <PK< t           > 50 4B 3C 8B 74 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001748B3C4B50, 40 bytes long.
 Data: < `< t    QW t   > 20 60 3C 8B 74 01 00 00 00 51 57 8D 74 01 00 00 
{259} normal block at 0x000001748B3C5490, 16 bytes long.
 Data: < c< t           > 10 63 3C 8B 74 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001748B3C5580, 16 bytes long.
 Data: < b< t           > E8 62 3C 8B 74 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001748B3C10D0, 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 0x000001748B3C5DF0, 16 bytes long.
 Data: <&#192;b< t           > C0 62 3C 8B 74 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001748B3C62C0, 992 bytes long.
 Data: < ]< t   &#208; < t   > F0 5D 3C 8B 74 01 00 00 D0 10 3C 8B 74 01 00 00 
{91} normal block at 0x000001748B3C0E30, 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 0x000001748B3BDAF0, 16 bytes long.
 Data: <&#192; : t           > C0 EC 3A 8B 74 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001748B3AECC0, 40 bytes long.
 Data: < &#218;; t   0 < t   > F0 DA 3B 8B 74 01 00 00 30 0E 3C 8B 74 01 00 00 
{66} normal block at 0x000001748B3BD8C0, 16 bytes long.
 Data: <  &#201;             > 80 EA C9 F7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001748B3BD870, 16 bytes long.
 Data: <@ &#201;             > 40 E9 C9 F7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001748B3BD960, 16 bytes long.
 Data: < W&#198;             > F8 57 C6 F7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001748B3BD370, 16 bytes long.
 Data: <&#216;W&#198;             > D8 57 C6 F7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001748B3BD780, 16 bytes long.
 Data: <P &#198;             > 50 04 C6 F7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001748B3BDA50, 16 bytes long.
 Data: <0 &#198;             > 30 04 C6 F7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001748B3BD5F0, 16 bytes long.
 Data: <  &#198;             > E0 02 C6 F7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001748B3BD910, 16 bytes long.
 Data: <  &#198;             > 10 04 C6 F7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001748B3BDE10, 16 bytes long.
 Data: <p &#198;             > 70 04 C6 F7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001748B3BDB90, 16 bytes long.
 Data: < &#192;&#196;             > 18 C0 C4 F7 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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