Task 38584902

Name PFKFB3_A39_A10_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-4-5-RND0533_0
Workunit 31548387
Created 18 Dec 2025, 6:31:39 UTC
Sent 18 Dec 2025, 6:31:44 UTC
Report deadline 23 Dec 2025, 6:31:44 UTC
Received 18 Dec 2025, 16:57:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 551162
Run time 7 hours 48 min 13 sec
CPU time 7 hours 48 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,032.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 774.21 MB
Peak swap size 5.35 GB
Peak disk usage 3.62 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
00:37:16 (117816): wrapper (7.9.26016): starting
00:37:16 (117816): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A10_0.pdb
QB_A39_A10_0.xml
QB_A39_A10_equil.pdb
QB_A39_A10.inpcrd
QB_A39_A10_input.yaml
QB_A39_A10_mdlambda.pdb
QB_A39_A10_min.pdb
QB_A39_A10_npt.pdb
QB_A39_A10.pdb
QB_A39_A10.prmtop
QB_A39_A10_sys.xml
QB_A39_A10_therm.pdb
run.bat
run.sh
00:37:38 (117816): Library/usr/bin/tar.exe exited; CPU time 1.125000
00:37:38 (117816): 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\2\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\2\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
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835443} normal block at 0x0000023DC63F80D0, 8 bytes long.
 Data: <    =   > 00 00 E9 C7 3D 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833972} normal block at 0x0000023DC833A010, 1080 bytes long.
 Data: <                > E4 E1 00 00 CD CD CD CD E0 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000023DC63F4C40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
10:51:08 (50852): wrapper (7.9.26016): starting
10:51:08 (50852): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\2\tmp already exists.
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
10:56:03 (50852): C:/Windows/system32/cmd.exe exited; CPU time 107.203125
10:56:03 (50852): 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: 7944070 bytes.
Dumping objects ->
{3850214} normal block at 0x000001ECAB24D260, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850203} normal block at 0x000001ECAB24D6C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850192} normal block at 0x000001ECAB24CAF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850181} normal block at 0x000001ECAB24D1F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850170} normal block at 0x000001ECA94FD810, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850139} normal block at 0x000001ECAAFD09D0, 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) : {3850126} normal block at 0x000001ECA94F7D60, 8 bytes long.
 Data: <  &#227;&#170;&#236;   > 00 00 E3 AA EC 01 00 00 
{3848656} normal block at 0x000001ECA94F8A30, 8 bytes long.
 Data: < &#160;.&#171;&#236;   > 10 A0 2E AB EC 01 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001ECA94F4380, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001ECA94E9E20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x000001ECA9503DB0, 16 bytes long.
 Data: < JP&#169;&#236;           > 08 4A 50 A9 EC 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001ECA9503CC0, 16 bytes long.
 Data: <&#224;IP&#169;&#236;           > E0 49 50 A9 EC 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001ECA94FC4E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x000001ECA9503C20, 16 bytes long.
 Data: <&#184;IP&#169;&#236;           > B8 49 50 A9 EC 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001ECA9503B80, 16 bytes long.
 Data: < IP&#169;&#236;           > 90 49 50 A9 EC 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001ECA9503AE0, 16 bytes long.
 Data: <hIP&#169;&#236;           > 68 49 50 A9 EC 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001ECA9503A40, 16 bytes long.
 Data: <@IP&#169;&#236;           > 40 49 50 A9 EC 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001ECA94FDB20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x000001ECA95039F0, 16 bytes long.
 Data: <X&#174;N&#169;&#236;           > 58 AE 4E A9 EC 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001ECA94FC480, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x000001ECA95034F0, 16 bytes long.
 Data: <0&#174;N&#169;&#236;           > 30 AE 4E A9 EC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001ECA9504350, 16 bytes long.
 Data: < &#174;N&#169;&#236;           > 08 AE 4E A9 EC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001ECA9503C70, 16 bytes long.
 Data: <&#224;&#173;N&#169;&#236;           > E0 AD 4E A9 EC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001ECA9503950, 16 bytes long.
 Data: <&#184;&#173;N&#169;&#236;           > B8 AD 4E A9 EC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001ECA95037C0, 16 bytes long.
 Data: < &#173;N&#169;&#236;           > 90 AD 4E A9 EC 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001ECA9504260, 16 bytes long.
 Data: <h&#173;N&#169;&#236;           > 68 AD 4E A9 EC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001ECA94FC7E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x000001ECA9503680, 16 bytes long.
 Data: <@&#173;N&#169;&#236;           > 40 AD 4E A9 EC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001ECA94EAD40, 320 bytes long.
 Data: < 6P&#169;&#236;   &#224;&#199;O&#169;&#236;   > 80 36 50 A9 EC 01 00 00 E0 C7 4F A9 EC 01 00 00 
{282} normal block at 0x000001ECA9503900, 16 bytes long.
 Data: < IP&#169;&#236;           > 20 49 50 A9 EC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001ECA9504210, 16 bytes long.
 Data: <&#248;HP&#169;&#236;           > F8 48 50 A9 EC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001ECA94FD0E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x000001ECA9503F40, 16 bytes long.
 Data: <&#208;HP&#169;&#236;           > D0 48 50 A9 EC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001ECA94FD380, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x000001ECA9503EF0, 16 bytes long.
 Data: < HP&#169;&#236;           > 18 48 50 A9 EC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001ECA9504440, 16 bytes long.
 Data: <&#240;GP&#169;&#236;           > F0 47 50 A9 EC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001ECA9503BD0, 16 bytes long.
 Data: <&#200;GP&#169;&#236;           > C8 47 50 A9 EC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001ECA95038B0, 16 bytes long.
 Data: <&#160;GP&#169;&#236;           > A0 47 50 A9 EC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001ECA9503D60, 16 bytes long.
 Data: <xGP&#169;&#236;           > 78 47 50 A9 EC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001ECA9503A90, 16 bytes long.
 Data: <PGP&#169;&#236;           > 50 47 50 A9 EC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001ECA9503860, 16 bytes long.
 Data: <&#176;&#218;O&#169;&#236;           > B0 DA 4F A9 EC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001ECA94FDAB0, 40 bytes long.
 Data: <`8P&#169;&#236;   &#208;	&#253;&#170;&#236;   > 60 38 50 A9 EC 01 00 00 D0 09 FD AA EC 01 00 00 
{268} normal block at 0x000001ECA9504300, 16 bytes long.
 Data: <0GP&#169;&#236;           > 30 47 50 A9 EC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001ECA9503EA0, 16 bytes long.
 Data: < GP&#169;&#236;           > 08 47 50 A9 EC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001ECA94FC780, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x000001ECA9503630, 16 bytes long.
 Data: <&#224;FP&#169;&#236;           > E0 46 50 A9 EC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001ECA95046E0, 992 bytes long.
 Data: <06P&#169;&#236;    &#199;O&#169;&#236;   > 30 36 50 A9 EC 01 00 00 80 C7 4F A9 EC 01 00 00 
{100} normal block at 0x000001ECA94FCB40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x000001ECA94F7AE0, 16 bytes long.
 Data: <&#208;&#217;O&#169;&#236;           > D0 D9 4F A9 EC 01 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x000001ECA94FD9D0, 40 bytes long.
 Data: <&#224;zO&#169;&#236;   @&#203;O&#169;&#236;   > E0 7A 4F A9 EC 01 00 00 40 CB 4F A9 EC 01 00 00 
{77} normal block at 0x000001ECA94F7E00, 16 bytes long.
 Data: < &#234;	y&#246;           > 80 EA 09 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001ECA94F8170, 16 bytes long.
 Data: <@&#233;	y&#246;           > 40 E9 09 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001ECA94F89E0, 16 bytes long.
 Data: <&#248;W y&#246;           > F8 57 06 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001ECA94F80D0, 16 bytes long.
 Data: <&#216;W y&#246;           > D8 57 06 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001ECA94F8760, 16 bytes long.
 Data: <P  y&#246;           > 50 04 06 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001ECA94F7E50, 16 bytes long.
 Data: <0  y&#246;           > 30 04 06 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001ECA94F86C0, 16 bytes long.
 Data: <&#224;  y&#246;           > E0 02 06 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001ECA94F87B0, 16 bytes long.
 Data: <   y&#246;           > 10 04 06 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001ECA94F7C70, 16 bytes long.
 Data: <p  y&#246;           > 70 04 06 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001ECA94F83F0, 16 bytes long.
 Data: < &#192; y&#246;           > 18 C0 04 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra