Task 38583348

Name PFKFB3_A40_A05_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND3679_0
Workunit 31547493
Created 14 Dec 2025, 2:08:45 UTC
Sent 14 Dec 2025, 2:08:50 UTC
Report deadline 19 Dec 2025, 2:08:50 UTC
Received 14 Dec 2025, 17:24:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 615763
Run time 11 hours 30 min 33 sec
CPU time 11 hours 30 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,254.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 772.09 MB
Peak swap size 7.13 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
20:36:43 (15536): wrapper (7.9.26016): starting
20:36:43 (15536): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A40_A05_0.pdb
QB_A40_A05_0.xml
QB_A40_A05_equil.pdb
QB_A40_A05.inpcrd
QB_A40_A05_input.yaml
QB_A40_A05_mdlambda.pdb
QB_A40_A05_min.pdb
QB_A40_A05_npt.pdb
QB_A40_A05.pdb
QB_A40_A05.prmtop
QB_A40_A05_sys.xml
QB_A40_A05_therm.pdb
run.bat
run.sh
20:36:46 (15536): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:36:46 (15536): 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\11\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\11\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
09:22:49 (15536): C:/Windows/system32/cmd.exe exited; CPU time 41433.500000
09:22:49 (15536): 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: 613352257 bytes.
Dumping objects ->
{3835333} normal block at 0x000002D34BB1FA80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835322} normal block at 0x000002D349F549A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835311} normal block at 0x000002D349F54850, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835300} normal block at 0x000002D349F54770, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835289} normal block at 0x000002D349F548C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835258} normal block at 0x000002D34BB97500, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835247} normal block at 0x000002D34BBAA980, 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) : {3835244} normal block at 0x000002D349F4D480, 8 bytes long.
 Data: <  ;J&#211;   > 00 00 3B 4A D3 02 00 00 
{3834596} normal block at 0x000002D34BAAEBD0, 235 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 0x000002D349F4D2F0, 8 bytes long.
 Data: < &#213;&#243;I&#211;   > 90 D5 F3 49 D3 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002D349F40C10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002D349F41E70, 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 0x000002D349F559C0, 16 bytes long.
 Data: <hf&#245;I&#211;           > 68 66 F5 49 D3 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002D349F56190, 16 bytes long.
 Data: <@f&#245;I&#211;           > 40 66 F5 49 D3 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002D349F514B0, 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 0x000002D349F55AB0, 16 bytes long.
 Data: < f&#245;I&#211;           > 18 66 F5 49 D3 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002D349F55510, 16 bytes long.
 Data: <&#240;e&#245;I&#211;           > F0 65 F5 49 D3 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002D349F560A0, 16 bytes long.
 Data: <&#200;e&#245;I&#211;           > C8 65 F5 49 D3 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002D349F55BF0, 16 bytes long.
 Data: <&#160;e&#245;I&#211;           > A0 65 F5 49 D3 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002D349F54C40, 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 0x000002D349F556A0, 16 bytes long.
 Data: <h&#191;&#243;I&#211;           > 68 BF F3 49 D3 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002D349F516F0, 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 0x000002D349F55970, 16 bytes long.
 Data: <@&#191;&#243;I&#211;           > 40 BF F3 49 D3 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002D349F561E0, 16 bytes long.
 Data: < &#191;&#243;I&#211;           > 18 BF F3 49 D3 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002D349F554C0, 16 bytes long.
 Data: <&#240;&#190;&#243;I&#211;           > F0 BE F3 49 D3 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002D349F558D0, 16 bytes long.
 Data: <&#200;&#190;&#243;I&#211;           > C8 BE F3 49 D3 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002D349F55D80, 16 bytes long.
 Data: <&#160;&#190;&#243;I&#211;           > A0 BE F3 49 D3 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002D349F55880, 16 bytes long.
 Data: <x&#190;&#243;I&#211;           > 78 BE F3 49 D3 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002D349F51450, 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 0x000002D349F56140, 16 bytes long.
 Data: <P&#190;&#243;I&#211;           > 50 BE F3 49 D3 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002D349F3BE50, 320 bytes long.
 Data: <@a&#245;I&#211;   P &#245;I&#211;   > 40 61 F5 49 D3 02 00 00 50 14 F5 49 D3 02 00 00 
{275} normal block at 0x000002D349F55A10, 16 bytes long.
 Data: < e&#245;I&#211;           > 80 65 F5 49 D3 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002D349F55F60, 16 bytes long.
 Data: <Xe&#245;I&#211;           > 58 65 F5 49 D3 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002D349F51210, 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 0x000002D349F55470, 16 bytes long.
 Data: <0e&#245;I&#211;           > 30 65 F5 49 D3 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002D349F50F10, 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 0x000002D349F55920, 16 bytes long.
 Data: <xd&#245;I&#211;           > 78 64 F5 49 D3 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002D349F55790, 16 bytes long.
 Data: <Pd&#245;I&#211;           > 50 64 F5 49 D3 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002D349F562D0, 16 bytes long.
 Data: <(d&#245;I&#211;           > 28 64 F5 49 D3 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002D349F55BA0, 16 bytes long.
 Data: < d&#245;I&#211;           > 00 64 F5 49 D3 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002D349F55B50, 16 bytes long.
 Data: <&#216;c&#245;I&#211;           > D8 63 F5 49 D3 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002D349F56280, 16 bytes long.
 Data: <&#176;c&#245;I&#211;           > B0 63 F5 49 D3 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002D349F55420, 16 bytes long.
 Data: < J&#245;I&#211;           > 10 4A F5 49 D3 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002D349F54A10, 40 bytes long.
 Data: < T&#245;I&#211;    u&#185;K&#211;   > 20 54 F5 49 D3 02 00 00 00 75 B9 4B D3 02 00 00 
{261} normal block at 0x000002D349F55F10, 16 bytes long.
 Data: < c&#245;I&#211;           > 90 63 F5 49 D3 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002D349F55FB0, 16 bytes long.
 Data: <hc&#245;I&#211;           > 68 63 F5 49 D3 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002D349F50BB0, 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 0x000002D349F553D0, 16 bytes long.
 Data: <@c&#245;I&#211;           > 40 63 F5 49 D3 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002D349F56340, 992 bytes long.
 Data: <&#208;S&#245;I&#211;   &#176; &#245;I&#211;   > D0 53 F5 49 D3 02 00 00 B0 0B F5 49 D3 02 00 00 
{93} normal block at 0x000002D349F511B0, 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 0x000002D349F4DBB0, 16 bytes long.
 Data: < &#236;&#243;I&#211;           > 90 EC F3 49 D3 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002D349F3EC90, 40 bytes long.
 Data: <&#176;&#219;&#244;I&#211;   &#176; &#245;I&#211;   > B0 DB F4 49 D3 02 00 00 B0 11 F5 49 D3 02 00 00 
{70} normal block at 0x000002D349F4D1B0, 16 bytes long.
 Data: < &#234;M$&#246;           > 80 EA 4D 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002D349F4D930, 16 bytes long.
 Data: <@&#233;M$&#246;           > 40 E9 4D 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002D349F4DB60, 16 bytes long.
 Data: <&#248;WJ$&#246;           > F8 57 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002D349F4D430, 16 bytes long.
 Data: <&#216;WJ$&#246;           > D8 57 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002D349F4D610, 16 bytes long.
 Data: <P J$&#246;           > 50 04 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002D349F4D250, 16 bytes long.
 Data: <0 J$&#246;           > 30 04 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002D349F4D3E0, 16 bytes long.
 Data: <&#224; J$&#246;           > E0 02 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002D349F4D200, 16 bytes long.
 Data: <  J$&#246;           > 10 04 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002D349F4D7F0, 16 bytes long.
 Data: <p J$&#246;           > 70 04 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002D349F4D2A0, 16 bytes long.
 Data: < &#192;H$&#246;           > 18 C0 48 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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