Task 38581263

Name PFKFB3_A35_A20_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND3525_0
Workunit 31545789
Created 12 Dec 2025, 10:41:23 UTC
Sent 12 Dec 2025, 10:41:32 UTC
Report deadline 17 Dec 2025, 10:41:32 UTC
Received 13 Dec 2025, 3:26:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 549691
Run time 6 hours 16 min 57 sec
CPU time 6 hours 16 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,144.21 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 738.00 MB
Peak swap size 6.84 GB
Peak disk usage 3.48 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
11:46:56 (10728): wrapper (7.9.26016): starting
11:46:56 (10728): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A35_A20_0.pdb
QB_A35_A20_0.xml
QB_A35_A20_equil.pdb
QB_A35_A20.inpcrd
QB_A35_A20_input.yaml
QB_A35_A20_mdlambda.pdb
QB_A35_A20_min.pdb
QB_A35_A20_npt.pdb
QB_A35_A20.pdb
QB_A35_A20.prmtop
QB_A35_A20_sys.xml
QB_A35_A20_therm.pdb
run.bat
run.sh
11:47:18 (10728): Library/usr/bin/tar.exe exited; CPU time 0.125000
11:47:18 (10728): 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
22:22:11 (10728): C:/Windows/system32/cmd.exe exited; CPU time 22617.671875
22:22:11 (10728): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 615165207 bytes.
Dumping objects ->
{3835407} normal block at 0x00000143039E1330, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835396} normal block at 0x00000143039E0F40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835385} normal block at 0x00000143039E0990, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835374} normal block at 0x00000143039E0A70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835363} normal block at 0x00000143039E14F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835332} normal block at 0x0000014303AD38E0, 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) : {3835319} normal block at 0x0000014301F683E0, 8 bytes long.
 Data: <  &#134; C   > 00 00 86 03 43 01 00 00 
{3833957} normal block at 0x0000014301F684D0, 8 bytes long.
 Data: < 5&#179; C   > 90 35 B3 03 43 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000014301F71DB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000014301F5B4C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000014301F73520, 16 bytes long.
 Data: <8Q&#247; C           > 38 51 F7 01 43 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000014301F73610, 16 bytes long.
 Data: < Q&#247; C           > 10 51 F7 01 43 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000014301F6F190, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000014301F73CF0, 16 bytes long.
 Data: <&#232;P&#247; C           > E8 50 F7 01 43 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000014301F73B60, 16 bytes long.
 Data: <&#192;P&#247; C           > C0 50 F7 01 43 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000014301F734D0, 16 bytes long.
 Data: < P&#247; C           > 98 50 F7 01 43 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000014301F732F0, 16 bytes long.
 Data: <pP&#247; C           > 70 50 F7 01 43 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000014301F6E8E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000014301F732A0, 16 bytes long.
 Data: < `&#245; C           > 98 60 F5 01 43 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000014301F6EF50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000014301F73750, 16 bytes long.
 Data: <p`&#245; C           > 70 60 F5 01 43 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000014301F73B10, 16 bytes long.
 Data: <H`&#245; C           > 48 60 F5 01 43 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000014301F73250, 16 bytes long.
 Data: < `&#245; C           > 20 60 F5 01 43 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000014301F73980, 16 bytes long.
 Data: <&#248;_&#245; C           > F8 5F F5 01 43 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000014301F73200, 16 bytes long.
 Data: <&#208;_&#245; C           > D0 5F F5 01 43 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000014301F733E0, 16 bytes long.
 Data: <&#168;_&#245; C           > A8 5F F5 01 43 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000014301F6F310, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000014301F73D90, 16 bytes long.
 Data: < _&#245; C           > 80 5F F5 01 43 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000014301F55F80, 320 bytes long.
 Data: < =&#247; C    &#243;&#246; C   > 90 3D F7 01 43 01 00 00 10 F3 F6 01 43 01 00 00 
{274} normal block at 0x0000014301F73A70, 16 bytes long.
 Data: <PP&#247; C           > 50 50 F7 01 43 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000014301F736B0, 16 bytes long.
 Data: <(P&#247; C           > 28 50 F7 01 43 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000014301F6ED70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000014301F73BB0, 16 bytes long.
 Data: < P&#247; C           > 00 50 F7 01 43 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000014301F6F250, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000014301F73160, 16 bytes long.
 Data: <HO&#247; C           > 48 4F F7 01 43 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000014301F72F80, 16 bytes long.
 Data: < O&#247; C           > 20 4F F7 01 43 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000014301F72F30, 16 bytes long.
 Data: <&#248;N&#247; C           > F8 4E F7 01 43 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000014301F735C0, 16 bytes long.
 Data: <&#208;N&#247; C           > D0 4E F7 01 43 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000014301F73480, 16 bytes long.
 Data: <&#168;N&#247; C           > A8 4E F7 01 43 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000014301F731B0, 16 bytes long.
 Data: < N&#247; C           > 80 4E F7 01 43 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000014301F73070, 16 bytes long.
 Data: < &#235;&#246; C           > 10 EB F6 01 43 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000014301F6EB10, 40 bytes long.
 Data: <p0&#247; C   &#224;8&#173; C   > 70 30 F7 01 43 01 00 00 E0 38 AD 03 43 01 00 00 
{260} normal block at 0x0000014301F73110, 16 bytes long.
 Data: <`N&#247; C           > 60 4E F7 01 43 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000014301F73A20, 16 bytes long.
 Data: <8N&#247; C           > 38 4E F7 01 43 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000014301F6EDD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000014301F738E0, 16 bytes long.
 Data: < N&#247; C           > 10 4E F7 01 43 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000014301F74E10, 992 bytes long.
 Data: <&#224;8&#247; C   &#208;&#237;&#246; C   > E0 38 F7 01 43 01 00 00 D0 ED F6 01 43 01 00 00 
{92} normal block at 0x0000014301F6F070, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000014301F67D50, 16 bytes long.
 Data: <0&#234;&#246; C           > 30 EA F6 01 43 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000014301F6EA30, 40 bytes long.
 Data: <P}&#246; C   p&#240;&#246; C   > 50 7D F6 01 43 01 00 00 70 F0 F6 01 43 01 00 00 
{69} normal block at 0x0000014301F67FD0, 16 bytes long.
 Data: < &#234;^ &#246;           > 80 EA 5E 02 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000014301F67CB0, 16 bytes long.
 Data: <@&#233;^ &#246;           > 40 E9 5E 02 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000014301F680C0, 16 bytes long.
 Data: <&#248;W[ &#246;           > F8 57 5B 02 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000014301F67C60, 16 bytes long.
 Data: <&#216;W[ &#246;           > D8 57 5B 02 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000014301F67BC0, 16 bytes long.
 Data: <P [ &#246;           > 50 04 5B 02 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000014301F681B0, 16 bytes long.
 Data: <0 [ &#246;           > 30 04 5B 02 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000014301F68340, 16 bytes long.
 Data: <&#224; [ &#246;           > E0 02 5B 02 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000014301F67EE0, 16 bytes long.
 Data: <  [ &#246;           > 10 04 5B 02 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000014301F67B20, 16 bytes long.
 Data: <p [ &#246;           > 70 04 5B 02 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000014301F67DA0, 16 bytes long.
 Data: < &#192;Y &#246;           > 18 C0 59 02 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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