Task 38613466

Name MCL1_A24_A32_r0_3-QUICO_ATM_OpenFF_MCL1-3-6-RND5971_1
Workunit 31565429
Created 16 Apr 2026, 20:30:11 UTC
Sent 16 Apr 2026, 20:30:14 UTC
Report deadline 21 Apr 2026, 20:30:14 UTC
Received 17 Apr 2026, 1:25:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 517637
Run time 4 hours 55 min 35 sec
CPU time 4 hours 57 min 4 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,031.62 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 490.07 MB
Peak swap size 9.45 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
22:36:24 (23072): wrapper (7.9.26016): starting
22:36:24 (23072): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A32_0.pdb
QB_A24_A32_0.xml
QB_A24_A32.inpcrd
QB_A24_A32_input.yaml
QB_A24_A32.pdb
QB_A24_A32.prmtop
QB_A24_A32_sys.xml
run.bat
run.sh
22:36:25 (23072): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:36:25 (23072): 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
03:24:47 (23072): C:/Windows/system32/cmd.exe exited; CPU time 17824.328125
03:24:47 (23072): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 291853609 bytes.
Dumping objects ->
{3835361} normal block at 0x0000023D6AD44520, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835350} normal block at 0x0000023D6AD44D70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835339} normal block at 0x0000023D68ED0900, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835328} normal block at 0x0000023D68ED0820, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835317} normal block at 0x0000023D68ED07B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835286} normal block at 0x0000023D6ACE4BA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x0000023D6AD38610, 102 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) : {3835272} normal block at 0x0000023D68ECD930, 8 bytes long.
 Data: <  =i=   > 00 00 3D 69 3D 02 00 00 
{3834604} normal block at 0x0000023D6AD38560, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000023D68ECD890, 8 bytes long.
 Data: <&#224;3&#212;j=   > E0 33 D4 6A 3D 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000023D68EC1500, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000023D68EC1A60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000023D68ED6600, 16 bytes long.
 Data: < i&#237;h=           > 98 69 ED 68 3D 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000023D68ED5F20, 16 bytes long.
 Data: <pi&#237;h=           > 70 69 ED 68 3D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023D68ED1750, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000023D68ED58E0, 16 bytes long.
 Data: <Hi&#237;h=           > 48 69 ED 68 3D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023D68ED6100, 16 bytes long.
 Data: < i&#237;h=           > 20 69 ED 68 3D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023D68ED6510, 16 bytes long.
 Data: <&#248;h&#237;h=           > F8 68 ED 68 3D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023D68ED5ED0, 16 bytes long.
 Data: <&#208;h&#237;h=           > D0 68 ED 68 3D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023D68ED05F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000023D68ED6560, 16 bytes long.
 Data: <&#168;&#243;&#235;h=           > A8 F3 EB 68 3D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023D68ED0E50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000023D68ED5E80, 16 bytes long.
 Data: < &#243;&#235;h=           > 80 F3 EB 68 3D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023D68ED5E30, 16 bytes long.
 Data: <X&#243;&#235;h=           > 58 F3 EB 68 3D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023D68ED6060, 16 bytes long.
 Data: <0&#243;&#235;h=           > 30 F3 EB 68 3D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023D68ED5CA0, 16 bytes long.
 Data: < &#243;&#235;h=           > 08 F3 EB 68 3D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023D68ED5C50, 16 bytes long.
 Data: <&#224;&#242;&#235;h=           > E0 F2 EB 68 3D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023D68ED5C00, 16 bytes long.
 Data: <&#184;&#242;&#235;h=           > B8 F2 EB 68 3D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023D68ED1450, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000023D68ED61F0, 16 bytes long.
 Data: < &#242;&#235;h=           > 90 F2 EB 68 3D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023D68EBF290, 320 bytes long.
 Data: <&#240;a&#237;h=   P &#237;h=   > F0 61 ED 68 3D 02 00 00 50 14 ED 68 3D 02 00 00 
{277} normal block at 0x0000023D68ED6240, 16 bytes long.
 Data: <&#176;h&#237;h=           > B0 68 ED 68 3D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023D68ED6470, 16 bytes long.
 Data: < h&#237;h=           > 88 68 ED 68 3D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023D68ED1210, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000023D68ED64C0, 16 bytes long.
 Data: <`h&#237;h=           > 60 68 ED 68 3D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023D68ED0CD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000023D68ED5840, 16 bytes long.
 Data: <&#168;g&#237;h=           > A8 67 ED 68 3D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023D68ED6420, 16 bytes long.
 Data: < g&#237;h=           > 80 67 ED 68 3D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023D68ED57F0, 16 bytes long.
 Data: <Xg&#237;h=           > 58 67 ED 68 3D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023D68ED5D90, 16 bytes long.
 Data: <0g&#237;h=           > 30 67 ED 68 3D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023D68ED65B0, 16 bytes long.
 Data: < g&#237;h=           > 08 67 ED 68 3D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023D68ED5750, 16 bytes long.
 Data: <&#224;f&#237;h=           > E0 66 ED 68 3D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023D68ED6010, 16 bytes long.
 Data: <&#160; &#237;h=           > A0 04 ED 68 3D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023D68ED04A0, 40 bytes long.
 Data: < `&#237;h=   &#160;K&#206;j=   > 10 60 ED 68 3D 02 00 00 A0 4B CE 6A 3D 02 00 00 
{263} normal block at 0x0000023D68ED5D40, 16 bytes long.
 Data: <&#192;f&#237;h=           > C0 66 ED 68 3D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023D68ED5FC0, 16 bytes long.
 Data: < f&#237;h=           > 98 66 ED 68 3D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023D68ED1930, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000023D68ED5CF0, 16 bytes long.
 Data: <pf&#237;h=           > 70 66 ED 68 3D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023D68ED6670, 992 bytes long.
 Data: <&#240;\&#237;h=   0 &#237;h=   > F0 5C ED 68 3D 02 00 00 30 19 ED 68 3D 02 00 00 
{95} normal block at 0x0000023D68ED1810, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000023D68ECDBB0, 16 bytes long.
 Data: <&#224;&#228;&#235;h=           > E0 E4 EB 68 3D 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000023D68EBE4E0, 40 bytes long.
 Data: <&#176;&#219;&#236;h=     &#237;h=   > B0 DB EC 68 3D 02 00 00 10 18 ED 68 3D 02 00 00 
{72} normal block at 0x0000023D68ECD570, 16 bytes long.
 Data: < &#234;&#234; &#246;           > 80 EA EA 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000023D68ECD250, 16 bytes long.
 Data: <@&#233;&#234; &#246;           > 40 E9 EA 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000023D68ECD610, 16 bytes long.
 Data: <&#248;W&#231; &#246;           > F8 57 E7 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023D68ECD430, 16 bytes long.
 Data: <&#216;W&#231; &#246;           > D8 57 E7 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023D68ECDFC0, 16 bytes long.
 Data: <P &#231; &#246;           > 50 04 E7 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023D68ECDD40, 16 bytes long.
 Data: <0 &#231; &#246;           > 30 04 E7 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023D68ECD4D0, 16 bytes long.
 Data: <&#224; &#231; &#246;           > E0 02 E7 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023D68ECD5C0, 16 bytes long.
 Data: <  &#231; &#246;           > 10 04 E7 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023D68ECDCF0, 16 bytes long.
 Data: <p &#231; &#246;           > 70 04 E7 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023D68ECD840, 16 bytes long.
 Data: < &#192;&#229; &#246;           > 18 C0 E5 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra