Task 38581110

Name PFKFB3_A15_A03_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND5982_0
Workunit 31545636
Created 12 Dec 2025, 10:34:42 UTC
Sent 12 Dec 2025, 10:34:52 UTC
Report deadline 17 Dec 2025, 10:34:52 UTC
Received 13 Dec 2025, 12:58:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550227
Run time 12 hours 21 min 34 sec
CPU time 11 hours 40 min 45 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,809.25 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 743.79 MB
Peak swap size 5.33 GB
Peak disk usage 3.65 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:35:16 (17896): wrapper (7.9.26016): starting
16:35:16 (17896): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A03_0.pdb
QB_A15_A03_0.xml
QB_A15_A03_equil.pdb
QB_A15_A03.inpcrd
QB_A15_A03_input.yaml
QB_A15_A03_mdlambda.pdb
QB_A15_A03_min.pdb
QB_A15_A03_npt.pdb
QB_A15_A03.pdb
QB_A15_A03.prmtop
QB_A15_A03_sys.xml
QB_A15_A03_therm.pdb
run.bat
run.sh
16:35:20 (17896): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:35:20 (17896): 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\3\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\3\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
04:54:15 (17896): C:/Windows/system32/cmd.exe exited; CPU time 42045.703125
04:54:15 (17896): 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: 663654817 bytes.
Dumping objects ->
{3835215} normal block at 0x000002AC90FD6B70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x000002AC90FD7350, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x000002AC90FD7200, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835182} normal block at 0x000002AC90FD6B00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835171} normal block at 0x000002AC90FD75F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835140} normal block at 0x000002AC92A9D600, 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) : {3835127} normal block at 0x000002AC90FAEA70, 8 bytes long.
 Data: <  &#244; &#172;   > 00 00 F4 90 AC 02 00 00 
{3833943} normal block at 0x000002AC90FAECF0, 8 bytes long.
 Data: < m&#179;&#146;&#172;   > 10 6D B3 92 AC 02 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x000002AC90FB0920, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002AC90F96000, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x000002AC90FA6600, 16 bytes long.
 Data: < .&#251; &#172;           > 18 2E FB 90 AC 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002AC90FA65B0, 16 bytes long.
 Data: <&#240;-&#251; &#172;           > F0 2D FB 90 AC 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002AC90FABAE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x000002AC90FA6470, 16 bytes long.
 Data: <&#200;-&#251; &#172;           > C8 2D FB 90 AC 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002AC90FA61F0, 16 bytes long.
 Data: <&#160;-&#251; &#172;           > A0 2D FB 90 AC 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002AC90FA66A0, 16 bytes long.
 Data: <x-&#251; &#172;           > 78 2D FB 90 AC 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002AC90FA6150, 16 bytes long.
 Data: <P-&#251; &#172;           > 50 2D FB 90 AC 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002AC90FACD20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x000002AC90FA6100, 16 bytes long.
 Data: < _&#249; &#172;           > 98 5F F9 90 AC 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002AC90FAB0C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x000002AC90FA6970, 16 bytes long.
 Data: <p_&#249; &#172;           > 70 5F F9 90 AC 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002AC90FA6420, 16 bytes long.
 Data: <H_&#249; &#172;           > 48 5F F9 90 AC 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002AC90FA7050, 16 bytes long.
 Data: < _&#249; &#172;           > 20 5F F9 90 AC 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002AC90FA6510, 16 bytes long.
 Data: <&#248;^&#249; &#172;           > F8 5E F9 90 AC 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002AC90FAEA20, 16 bytes long.
 Data: <&#208;^&#249; &#172;           > D0 5E F9 90 AC 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002AC90FAE9D0, 16 bytes long.
 Data: <&#168;^&#249; &#172;           > A8 5E F9 90 AC 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002AC90FAB8A0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{269} normal block at 0x000002AC90FAEF70, 16 bytes long.
 Data: < ^&#249; &#172;           > 80 5E F9 90 AC 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002AC90F95E80, 320 bytes long.
 Data: <p&#239;&#250; &#172;   &#160;&#184;&#250; &#172;   > 70 EF FA 90 AC 02 00 00 A0 B8 FA 90 AC 02 00 00 
{267} normal block at 0x000002AC90FAE890, 16 bytes long.
 Data: <0-&#251; &#172;           > 30 2D FB 90 AC 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002AC90FAEC50, 16 bytes long.
 Data: < -&#251; &#172;           > 08 2D FB 90 AC 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002AC90FAB720, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x000002AC90FAEC00, 16 bytes long.
 Data: <&#224;,&#251; &#172;           > E0 2C FB 90 AC 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002AC90FAB840, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x000002AC90FAEBB0, 16 bytes long.
 Data: <(,&#251; &#172;           > 28 2C FB 90 AC 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002AC90FAEF20, 16 bytes long.
 Data: < ,&#251; &#172;           > 00 2C FB 90 AC 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002AC90FAED90, 16 bytes long.
 Data: <&#216;+&#251; &#172;           > D8 2B FB 90 AC 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002AC90FAEAC0, 16 bytes long.
 Data: <&#176;+&#251; &#172;           > B0 2B FB 90 AC 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002AC90FAEED0, 16 bytes long.
 Data: < +&#251; &#172;           > 88 2B FB 90 AC 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002AC90FAECA0, 16 bytes long.
 Data: <`+&#251; &#172;           > 60 2B FB 90 AC 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002AC90FAED40, 16 bytes long.
 Data: < &#205;&#250; &#172;           > 90 CD FA 90 AC 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002AC90FACD90, 40 bytes long.
 Data: <@&#237;&#250; &#172;    &#214;&#169;&#146;&#172;   > 40 ED FA 90 AC 02 00 00 00 D6 A9 92 AC 02 00 00 
{253} normal block at 0x000002AC90FAEB10, 16 bytes long.
 Data: <@+&#251; &#172;           > 40 2B FB 90 AC 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002AC90FAEB60, 16 bytes long.
 Data: < +&#251; &#172;           > 18 2B FB 90 AC 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000002AC90FAB060, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x000002AC90FAEE80, 16 bytes long.
 Data: <&#240;*&#251; &#172;           > F0 2A FB 90 AC 02 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000002AC90FB2AF0, 992 bytes long.
 Data: < &#238;&#250; &#172;   `&#176;&#250; &#172;   > 80 EE FA 90 AC 02 00 00 60 B0 FA 90 AC 02 00 00 
{85} normal block at 0x000002AC90FAB600, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x000002AC90FA6920, 16 bytes long.
 Data: <&#240;&#209;&#250; &#172;           > F0 D1 FA 90 AC 02 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000002AC90FAD1F0, 40 bytes long.
 Data: < i&#250; &#172;    &#182;&#250; &#172;   > 20 69 FA 90 AC 02 00 00 00 B6 FA 90 AC 02 00 00 
{62} normal block at 0x000002AC90FA6330, 16 bytes long.
 Data: < &#234;&#137;q&#246;           > 80 EA 89 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002AC90FA6EC0, 16 bytes long.
 Data: <@&#233;&#137;q&#246;           > 40 E9 89 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002AC90FA68D0, 16 bytes long.
 Data: <&#248;W&#134;q&#246;           > F8 57 86 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002AC90FA6650, 16 bytes long.
 Data: <&#216;W&#134;q&#246;           > D8 57 86 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002AC90FA62E0, 16 bytes long.
 Data: <P &#134;q&#246;           > 50 04 86 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002AC90FA6BA0, 16 bytes long.
 Data: <0 &#134;q&#246;           > 30 04 86 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002AC90FA6E70, 16 bytes long.
 Data: <&#224; &#134;q&#246;           > E0 02 86 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002AC90FA6BF0, 16 bytes long.
 Data: <  &#134;q&#246;           > 10 04 86 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002AC90FA6DD0, 16 bytes long.
 Data: <p &#134;q&#246;           > 70 04 86 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000002AC90FA61A0, 16 bytes long.
 Data: < &#192;&#132;q&#246;           > 18 C0 84 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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