Task 38582794

Name PFKFB3_A27_A10_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND9460_2
Workunit 31545732
Created 13 Dec 2025, 12:05:47 UTC
Sent 13 Dec 2025, 12:05:56 UTC
Report deadline 18 Dec 2025, 12:05:56 UTC
Received 14 Dec 2025, 9:14:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628418
Run time 12 hours 22 min 32 sec
CPU time 12 hours 22 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,334.02 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 760.32 MB
Peak swap size 9.94 GB
Peak disk usage 3.61 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
19:51:40 (16716): wrapper (7.9.26016): starting
19:51:40 (16716): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A10_0.pdb
QB_A27_A10_0.xml
QB_A27_A10_equil.pdb
QB_A27_A10.inpcrd
QB_A27_A10_input.yaml
QB_A27_A10_mdlambda.pdb
QB_A27_A10_min.pdb
QB_A27_A10_npt.pdb
QB_A27_A10.pdb
QB_A27_A10.prmtop
QB_A27_A10_sys.xml
QB_A27_A10_therm.pdb
run.bat
run.sh
19:51:42 (16716): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:51:42 (16716): 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 'D:\BOINC_DATA\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 'D:\BOINC_DATA\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
08:08:51 (16716): C:/Windows/system32/cmd.exe exited; CPU time 44552.171875
08:08:51 (16716): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 876399435 bytes.
Dumping objects ->
{3835327} normal block at 0x0000017506D90ED0, 48 bytes long.
 Data: <PATH=D:\BOINC_DA> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835316} normal block at 0x0000017506ED65D0, 32 bytes long.
 Data: <HOME=D:\BOINC_DA> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835305} normal block at 0x0000017506ED6270, 32 bytes long.
 Data: <TMP=D:\BOINC_DAT> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835294} normal block at 0x0000017506ED64B0, 32 bytes long.
 Data: <TEMP=D:\BOINC_DA> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835283} normal block at 0x0000017506ED6450, 32 bytes long.
 Data: <TMPDIR=D:\BOINC_> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5F 
{3835252} normal block at 0x0000017506D908B0, 48 bytes long.
 Data: <PATH=D:\BOINC_DA> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835241} normal block at 0x0000017506F292A0, 180 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) : {3835238} normal block at 0x0000017505297020, 8 bytes long.
 Data: <  &#178; u   > 00 00 B2 06 75 01 00 00 
{3834596} normal block at 0x0000017506F29C00, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x00000175052972A0, 8 bytes long.
 Data: <P`&#242; u   > 50 60 F2 06 75 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000175052A18B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000017505286230, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x00000175052A2850, 16 bytes long.
 Data: <&#168;=* u           > A8 3D 2A 05 75 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000175052A27B0, 16 bytes long.
 Data: < =* u           > 80 3D 2A 05 75 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001750529BAC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x00000175052A3070, 16 bytes long.
 Data: <X=* u           > 58 3D 2A 05 75 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000175052A2BC0, 16 bytes long.
 Data: <0=* u           > 30 3D 2A 05 75 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000175052A3020, 16 bytes long.
 Data: < =* u           > 08 3D 2A 05 75 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000175052A26C0, 16 bytes long.
 Data: <&#224;<* u           > E0 3C 2A 05 75 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001750529DA20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x00000175052A3480, 16 bytes long.
 Data: <&#200;a( u           > C8 61 28 05 75 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001750529BD60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x00000175052A2B70, 16 bytes long.
 Data: <&#160;a( u           > A0 61 28 05 75 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000175052A33E0, 16 bytes long.
 Data: <xa( u           > 78 61 28 05 75 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000175052A32F0, 16 bytes long.
 Data: <Pa( u           > 50 61 28 05 75 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000175052A3610, 16 bytes long.
 Data: <(a( u           > 28 61 28 05 75 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000175052A32A0, 16 bytes long.
 Data: < a( u           > 00 61 28 05 75 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000175052A2FD0, 16 bytes long.
 Data: <&#216;`( u           > D8 60 28 05 75 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001750529C2A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x00000175052A29E0, 16 bytes long.
 Data: <&#176;`( u           > B0 60 28 05 75 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000175052860B0, 320 bytes long.
 Data: <&#224;)* u   &#160;&#194;) u   > E0 29 2A 05 75 01 00 00 A0 C2 29 05 75 01 00 00 
{279} normal block at 0x00000175052A2940, 16 bytes long.
 Data: <&#192;<* u           > C0 3C 2A 05 75 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000175052A2F30, 16 bytes long.
 Data: < <* u           > 98 3C 2A 05 75 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001750529C120, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x00000175052A2EE0, 16 bytes long.
 Data: <p<* u           > 70 3C 2A 05 75 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001750529C420, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x00000175052A2760, 16 bytes long.
 Data: <&#184;;* u           > B8 3B 2A 05 75 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000175052A2E90, 16 bytes long.
 Data: < ;* u           > 90 3B 2A 05 75 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000175052A35C0, 16 bytes long.
 Data: <h;* u           > 68 3B 2A 05 75 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000175052A3250, 16 bytes long.
 Data: <@;* u           > 40 3B 2A 05 75 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000175052A3430, 16 bytes long.
 Data: < ;* u           > 18 3B 2A 05 75 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000175052A2A30, 16 bytes long.
 Data: <&#240;:* u           > F0 3A 2A 05 75 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000175052A3200, 16 bytes long.
 Data: <&#176;&#217;) u           > B0 D9 29 05 75 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001750529D9B0, 40 bytes long.
 Data: < 2* u   &#176; &#217; u   > 00 32 2A 05 75 01 00 00 B0 08 D9 06 75 01 00 00 
{265} normal block at 0x00000175052A3520, 16 bytes long.
 Data: <&#208;:* u           > D0 3A 2A 05 75 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000175052A3340, 16 bytes long.
 Data: <&#168;:* u           > A8 3A 2A 05 75 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001750529C3C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x00000175052A30C0, 16 bytes long.
 Data: < :* u           > 80 3A 2A 05 75 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000175052A3A80, 992 bytes long.
 Data: <&#192;0* u   &#192;&#195;) u   > C0 30 2A 05 75 01 00 00 C0 C3 29 05 75 01 00 00 
{97} normal block at 0x000001750529C540, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000017505296C60, 16 bytes long.
 Data: <&#240;&#215;) u           > F0 D7 29 05 75 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001750529D7F0, 40 bytes long.
 Data: <`l) u   @&#197;) u   > 60 6C 29 05 75 01 00 00 40 C5 29 05 75 01 00 00 
{74} normal block at 0x0000017505296E40, 16 bytes long.
 Data: < &#234; =&#247;           > 80 EA 1C 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000017505296CB0, 16 bytes long.
 Data: <@&#233; =&#247;           > 40 E9 1C 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000017505297340, 16 bytes long.
 Data: <&#248;W =&#247;           > F8 57 19 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000017505297840, 16 bytes long.
 Data: <&#216;W =&#247;           > D8 57 19 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000017505296A80, 16 bytes long.
 Data: <P  =&#247;           > 50 04 19 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000175052977A0, 16 bytes long.
 Data: <0  =&#247;           > 30 04 19 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000175052978E0, 16 bytes long.
 Data: <&#224;  =&#247;           > E0 02 19 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000017505296BC0, 16 bytes long.
 Data: <   =&#247;           > 10 04 19 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017505297700, 16 bytes long.
 Data: <p  =&#247;           > 70 04 19 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017505296B70, 16 bytes long.
 Data: < &#192; =&#247;           > 18 C0 17 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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