Task 38627926

Name MCL1_RE_A40_A11_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1_RE-1-6-RND1162_0
Workunit 31577677
Created 24 Apr 2026, 14:22:05 UTC
Sent 24 Apr 2026, 14:22:43 UTC
Report deadline 29 Apr 2026, 14:22:43 UTC
Received 24 Apr 2026, 19:18:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 640525
Run time 2 hours 19 min 1 sec
CPU time 2 hours 19 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,684.17 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 496.84 MB
Peak swap size 9.58 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
12:52:18 (45636): wrapper (7.9.26016): starting
12:52:18 (45636): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A40_A11_0.pdb
QB_A40_A11_0.xml
QB_A40_A11.inpcrd
QB_A40_A11_input.yaml
QB_A40_A11.pdb
QB_A40_A11.prmtop
QB_A40_A11_sys.xml
run.bat
run.sh
12:52:19 (45636): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:52:19 (45636): 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\9\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\9\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
15:15:08 (45636): C:/Windows/system32/cmd.exe exited; CPU time 8341.203125
15:15:08 (45636): 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: 144795413 bytes.
Dumping objects ->
{3835195} normal block at 0x000002852E534580, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x000002852E5347B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835173} normal block at 0x000002852E534970, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835162} normal block at 0x000002852C6F6240, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835151} normal block at 0x000002852C6F6010, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835120} normal block at 0x000002852E4A5A90, 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) : {3835107} normal block at 0x000002852C6EE6B0, 8 bytes long.
 Data: <  &#206;,&#133;   > 00 00 CE 2C 85 02 00 00 
{3833957} normal block at 0x000002852C6EE340, 8 bytes long.
 Data: < RP.&#133;   > 00 52 50 2E 85 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002852C6E0C50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002852C6E1DD0, 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 0x000002852C6F6A40, 16 bytes long.
 Data: <&#184;yo,&#133;           > B8 79 6F 2C 85 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002852C6F6860, 16 bytes long.
 Data: < yo,&#133;           > 90 79 6F 2C 85 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002852C6F2A20, 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 0x000002852C6F67C0, 16 bytes long.
 Data: <hyo,&#133;           > 68 79 6F 2C 85 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002852C6F70D0, 16 bytes long.
 Data: <@yo,&#133;           > 40 79 6F 2C 85 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002852C6F7080, 16 bytes long.
 Data: < yo,&#133;           > 18 79 6F 2C 85 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002852C6F66D0, 16 bytes long.
 Data: <&#240;xo,&#133;           > F0 78 6F 2C 85 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002852C6F6080, 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 0x000002852C6F6950, 16 bytes long.
 Data: <&#184;&#243;m,&#133;           > B8 F3 6D 2C 85 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002852C6F20C0, 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 0x000002852C6F6810, 16 bytes long.
 Data: < &#243;m,&#133;           > 90 F3 6D 2C 85 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002852C6F6720, 16 bytes long.
 Data: <h&#243;m,&#133;           > 68 F3 6D 2C 85 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002852C6F7030, 16 bytes long.
 Data: <@&#243;m,&#133;           > 40 F3 6D 2C 85 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002852C6F7580, 16 bytes long.
 Data: < &#243;m,&#133;           > 18 F3 6D 2C 85 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002852C6F7530, 16 bytes long.
 Data: <&#240;&#242;m,&#133;           > F0 F2 6D 2C 85 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002852C6F7620, 16 bytes long.
 Data: <&#200;&#242;m,&#133;           > C8 F2 6D 2C 85 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002852C6F21E0, 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 0x000002852C6F6D60, 16 bytes long.
 Data: <&#160;&#242;m,&#133;           > A0 F2 6D 2C 85 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002852C6DF2A0, 320 bytes long.
 Data: <`mo,&#133;   &#224;!o,&#133;   > 60 6D 6F 2C 85 02 00 00 E0 21 6F 2C 85 02 00 00 
{274} normal block at 0x000002852C6F7440, 16 bytes long.
 Data: <&#208;xo,&#133;           > D0 78 6F 2C 85 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002852C6F73F0, 16 bytes long.
 Data: <&#168;xo,&#133;           > A8 78 6F 2C 85 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002852C6F2900, 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 0x000002852C6F6770, 16 bytes long.
 Data: < xo,&#133;           > 80 78 6F 2C 85 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002852C6F1B20, 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 0x000002852C6F6E00, 16 bytes long.
 Data: <&#200;wo,&#133;           > C8 77 6F 2C 85 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002852C6F6FE0, 16 bytes long.
 Data: <&#160;wo,&#133;           > A0 77 6F 2C 85 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002852C6F6D10, 16 bytes long.
 Data: <xwo,&#133;           > 78 77 6F 2C 85 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002852C6F6F90, 16 bytes long.
 Data: <Pwo,&#133;           > 50 77 6F 2C 85 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002852C6F75D0, 16 bytes long.
 Data: <(wo,&#133;           > 28 77 6F 2C 85 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002852C6F74E0, 16 bytes long.
 Data: < wo,&#133;           > 00 77 6F 2C 85 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002852C6F72B0, 16 bytes long.
 Data: <&#176;bo,&#133;           > B0 62 6F 2C 85 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002852C6F62B0, 40 bytes long.
 Data: <&#176;ro,&#133;    ZJ.&#133;   > B0 72 6F 2C 85 02 00 00 90 5A 4A 2E 85 02 00 00 
{260} normal block at 0x000002852C6F6CC0, 16 bytes long.
 Data: <&#224;vo,&#133;           > E0 76 6F 2C 85 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002852C6F6E50, 16 bytes long.
 Data: <&#184;vo,&#133;           > B8 76 6F 2C 85 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002852C6F29C0, 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 0x000002852C6F7490, 16 bytes long.
 Data: < vo,&#133;           > 90 76 6F 2C 85 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002852C6F7690, 992 bytes long.
 Data: < to,&#133;   &#192;)o,&#133;   > 90 74 6F 2C 85 02 00 00 C0 29 6F 2C 85 02 00 00 
{92} normal block at 0x000002852C6F2300, 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 0x000002852C6EE700, 16 bytes long.
 Data: < co,&#133;           > 20 63 6F 2C 85 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002852C6F6320, 40 bytes long.
 Data: < &#231;n,&#133;    #o,&#133;   > 00 E7 6E 2C 85 02 00 00 00 23 6F 2C 85 02 00 00 
{69} normal block at 0x000002852C6EED90, 16 bytes long.
 Data: < &#234;&#178;&#203;&#246;           > 80 EA B2 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002852C6EEA70, 16 bytes long.
 Data: <@&#233;&#178;&#203;&#246;           > 40 E9 B2 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002852C6EEF70, 16 bytes long.
 Data: <&#248;W&#175;&#203;&#246;           > F8 57 AF CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002852C6EEE30, 16 bytes long.
 Data: <&#216;W&#175;&#203;&#246;           > D8 57 AF CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002852C6EEE80, 16 bytes long.
 Data: <P &#175;&#203;&#246;           > 50 04 AF CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002852C6EE7A0, 16 bytes long.
 Data: <0 &#175;&#203;&#246;           > 30 04 AF CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002852C6EE8E0, 16 bytes long.
 Data: <&#224; &#175;&#203;&#246;           > E0 02 AF CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002852C6EE2F0, 16 bytes long.
 Data: <  &#175;&#203;&#246;           > 10 04 AF CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002852C6EEB10, 16 bytes long.
 Data: <p &#175;&#203;&#246;           > 70 04 AF CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002852C6EEAC0, 16 bytes long.
 Data: < &#192;&#173;&#203;&#246;           > 18 C0 AD CB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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