Task 38582055

Name PFKFB3_A09_A37_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND3743_0
Workunit 31546424
Created 12 Dec 2025, 19:55:50 UTC
Sent 12 Dec 2025, 19:55:56 UTC
Report deadline 17 Dec 2025, 19:55:56 UTC
Received 13 Dec 2025, 19:41:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 549691
Run time 7 hours 55 min 9 sec
CPU time 7 hours 55 min 9 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 755.34 MB
Peak swap size 6.85 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
06:39:50 (3964): wrapper (7.9.26016): starting
06:39:50 (3964): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A37_0.pdb
QB_A09_A37_0.xml
QB_A09_A37_equil.pdb
QB_A09_A37.inpcrd
QB_A09_A37_input.yaml
QB_A09_A37_mdlambda.pdb
QB_A09_A37_min.pdb
QB_A09_A37_npt.pdb
QB_A09_A37.pdb
QB_A09_A37.prmtop
QB_A09_A37_sys.xml
QB_A09_A37_therm.pdb
run.bat
run.sh
06:40:11 (3964): Library/usr/bin/tar.exe exited; CPU time 0.203125
06:40:11 (3964): 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
14:33:52 (3964): C:/Windows/system32/cmd.exe exited; CPU time 28509.468750
14:33:52 (3964): 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: 521405947 bytes.
Dumping objects ->
{3835407} normal block at 0x000001FC49BE0840, 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 0x000001FC49BE1480, 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 0x000001FC49BE0990, 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 0x000001FC49BE0AE0, 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 0x000001FC49BE0BC0, 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 0x000001FC49D1C780, 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 0x000001FC48187110, 8 bytes long.
 Data: <   H&#252;   > 00 00 13 48 FC 01 00 00 
{3833957} normal block at 0x000001FC48187890, 8 bytes long.
 Data: <&#176;v&#215;I&#252;   > B0 76 D7 49 FC 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001FC48190C60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FC48176100, 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 0x000001FC48192060, 16 bytes long.
 Data: <hA H&#252;           > 68 41 19 48 FC 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FC481926F0, 16 bytes long.
 Data: <@A H&#252;           > 40 41 19 48 FC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FC4818EC30, 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 0x000001FC481927E0, 16 bytes long.
 Data: < A H&#252;           > 18 41 19 48 FC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FC48191F70, 16 bytes long.
 Data: <&#240;@ H&#252;           > F0 40 19 48 FC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FC48191E30, 16 bytes long.
 Data: <&#200;@ H&#252;           > C8 40 19 48 FC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FC48191DE0, 16 bytes long.
 Data: <&#160;@ H&#252;           > A0 40 19 48 FC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FC4818DCD0, 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 0x000001FC48192650, 16 bytes long.
 Data: < ` H&#252;           > 98 60 17 48 FC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FC4818E330, 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 0x000001FC48192880, 16 bytes long.
 Data: <p` H&#252;           > 70 60 17 48 FC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FC48192970, 16 bytes long.
 Data: <H` H&#252;           > 48 60 17 48 FC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FC481926A0, 16 bytes long.
 Data: < ` H&#252;           > 20 60 17 48 FC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FC481929C0, 16 bytes long.
 Data: <&#248;_ H&#252;           > F8 5F 17 48 FC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FC48191FC0, 16 bytes long.
 Data: <&#208;_ H&#252;           > D0 5F 17 48 FC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FC48191D40, 16 bytes long.
 Data: <&#168;_ H&#252;           > A8 5F 17 48 FC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FC4818E630, 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 0x000001FC48192240, 16 bytes long.
 Data: < _ H&#252;           > 80 5F 17 48 FC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FC48175F80, 320 bytes long.
 Data: <@" H&#252;   0&#230; H&#252;   > 40 22 19 48 FC 01 00 00 30 E6 18 48 FC 01 00 00 
{274} normal block at 0x000001FC48192740, 16 bytes long.
 Data: < @ H&#252;           > 80 40 19 48 FC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FC48192790, 16 bytes long.
 Data: <X@ H&#252;           > 58 40 19 48 FC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FC4818E8D0, 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 0x000001FC48191CF0, 16 bytes long.
 Data: <0@ H&#252;           > 30 40 19 48 FC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FC4818EE70, 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 0x000001FC48191BB0, 16 bytes long.
 Data: <x? H&#252;           > 78 3F 19 48 FC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FC48192510, 16 bytes long.
 Data: <P? H&#252;           > 50 3F 19 48 FC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FC48192560, 16 bytes long.
 Data: <(? H&#252;           > 28 3F 19 48 FC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FC481928D0, 16 bytes long.
 Data: < ? H&#252;           > 00 3F 19 48 FC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FC48192600, 16 bytes long.
 Data: <&#216;> H&#252;           > D8 3E 19 48 FC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FC481921F0, 16 bytes long.
 Data: <&#176;> H&#252;           > B0 3E 19 48 FC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FC481921A0, 16 bytes long.
 Data: <0&#218; H&#252;           > 30 DA 18 48 FC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FC4818DA30, 40 bytes long.
 Data: <&#160;! H&#252;    &#199;&#209;I&#252;   > A0 21 19 48 FC 01 00 00 80 C7 D1 49 FC 01 00 00 
{260} normal block at 0x000001FC48192470, 16 bytes long.
 Data: < > H&#252;           > 90 3E 19 48 FC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FC48191CA0, 16 bytes long.
 Data: <h> H&#252;           > 68 3E 19 48 FC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FC4818E210, 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 0x000001FC481920B0, 16 bytes long.
 Data: <@> H&#252;           > 40 3E 19 48 FC 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001FC48193E40, 992 bytes long.
 Data: <&#176;  H&#252;    &#226; H&#252;   > B0 20 19 48 FC 01 00 00 10 E2 18 48 FC 01 00 00 
{92} normal block at 0x000001FC4818E750, 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 0x000001FC48187520, 16 bytes long.
 Data: <&#160;&#218; H&#252;           > A0 DA 18 48 FC 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001FC4818DAA0, 40 bytes long.
 Data: < u H&#252;   P&#231; H&#252;   > 20 75 18 48 FC 01 00 00 50 E7 18 48 FC 01 00 00 
{69} normal block at 0x000001FC48187480, 16 bytes long.
 Data: < &#234;>{&#247;           > 80 EA 3E 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FC48186BC0, 16 bytes long.
 Data: <@&#233;>{&#247;           > 40 E9 3E 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FC48187AC0, 16 bytes long.
 Data: <&#248;W;{&#247;           > F8 57 3B 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FC48187390, 16 bytes long.
 Data: <&#216;W;{&#247;           > D8 57 3B 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FC48187B10, 16 bytes long.
 Data: <P ;{&#247;           > 50 04 3B 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FC48187160, 16 bytes long.
 Data: <0 ;{&#247;           > 30 04 3B 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FC481872A0, 16 bytes long.
 Data: <&#224; ;{&#247;           > E0 02 3B 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FC48187700, 16 bytes long.
 Data: <  ;{&#247;           > 10 04 3B 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FC48187930, 16 bytes long.
 Data: <p ;{&#247;           > 70 04 3B 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001FC48187840, 16 bytes long.
 Data: < &#192;9{&#247;           > 18 C0 39 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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