Task 38608451

Name MCL1_A35_A06_r0_4-QUICO_ATM_OpenFF_MCL1-3-6-RND2727_0
Workunit 31561760
Created 14 Apr 2026, 16:18:33 UTC
Sent 14 Apr 2026, 16:18:45 UTC
Report deadline 19 Apr 2026, 16:18:45 UTC
Received 15 Apr 2026, 15:20:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651871
Run time 3 hours 49 min 19 sec
CPU time 3 hours 49 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,690.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 466.56 MB
Peak swap size 9.46 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
13:44:46 (10368): wrapper (7.9.26016): starting
13:44:46 (10368): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A35_A06_0.pdb
QB_A35_A06_0.xml
QB_A35_A06.inpcrd
QB_A35_A06_input.yaml
QB_A35_A06.pdb
QB_A35_A06.prmtop
QB_A35_A06_sys.xml
run.bat
run.sh
13:44:48 (10368): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:44:48 (10368): 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
17:20:12 (10368): C:/Windows/system32/cmd.exe exited; CPU time 13759.421875
17:20:12 (10368): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 127230103 bytes.
Dumping objects ->
{3835306} normal block at 0x0000023845200BC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835295} normal block at 0x00000238452013A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835284} normal block at 0x0000023845201330, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835273} normal block at 0x0000023845200CA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x00000238452015D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835231} normal block at 0x00000238452AB520, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x0000023845248290, 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) : {3835217} normal block at 0x00000238435C79C0, 8 bytes long.
 Data: <  WC8   > 00 00 57 43 38 02 00 00 
{3834572} normal block at 0x0000023845247CF0, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x00000238435C7EC0, 8 bytes long.
 Data: <&#240;c0E8   > F0 63 30 45 38 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x00000238435D13C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000238435CD120, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x00000238435D2B30, 16 bytes long.
 Data: <h6]C8           > 68 36 5D 43 38 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000238435D2CC0, 16 bytes long.
 Data: <@6]C8           > 40 36 5D 43 38 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000238435CD8D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x00000238435D29A0, 16 bytes long.
 Data: < 6]C8           > 18 36 5D 43 38 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000238435D29F0, 16 bytes long.
 Data: <&#240;5]C8           > F0 35 5D 43 38 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000238435D2DB0, 16 bytes long.
 Data: <&#200;5]C8           > C8 35 5D 43 38 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000238435D2E00, 16 bytes long.
 Data: <&#160;5]C8           > A0 35 5D 43 38 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000238435CC340, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x00000238435D28B0, 16 bytes long.
 Data: <&#184;&#208;\C8           > B8 D0 5C 43 38 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000238435CDED0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x00000238435D2860, 16 bytes long.
 Data: <&#144;&#208;\C8           > 90 D0 5C 43 38 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000238435D2810, 16 bytes long.
 Data: <h&#208;\C8           > 68 D0 5C 43 38 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000238435D2630, 16 bytes long.
 Data: <@&#208;\C8           > 40 D0 5C 43 38 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000238435D3120, 16 bytes long.
 Data: < &#208;\C8           > 18 D0 5C 43 38 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000238435D2A90, 16 bytes long.
 Data: <&#240;&#207;\C8           > F0 CF 5C 43 38 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000238435D25E0, 16 bytes long.
 Data: <&#200;&#207;\C8           > C8 CF 5C 43 38 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000238435CDB10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x00000238435D24F0, 16 bytes long.
 Data: <&#160;&#207;\C8           > A0 CF 5C 43 38 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000238435CCFA0, 320 bytes long.
 Data: <&#240;$]C8    &#219;\C8   > F0 24 5D 43 38 02 00 00 10 DB 5C 43 38 02 00 00 
{268} normal block at 0x00000238435D2400, 16 bytes long.
 Data: <&#128;5]C8           > 80 35 5D 43 38 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000238435D23B0, 16 bytes long.
 Data: <X5]C8           > 58 35 5D 43 38 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000238435CD690, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x00000238435D2AE0, 16 bytes long.
 Data: <05]C8           > 30 35 5D 43 38 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000238435CDB70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x00000238435D2B80, 16 bytes long.
 Data: <x4]C8           > 78 34 5D 43 38 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000238435D2BD0, 16 bytes long.
 Data: <P4]C8           > 50 34 5D 43 38 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000238435D22C0, 16 bytes long.
 Data: <(4]C8           > 28 34 5D 43 38 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000238435D2EA0, 16 bytes long.
 Data: < 4]C8           > 00 34 5D 43 38 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000238435D2270, 16 bytes long.
 Data: <&#216;3]C8           > D8 33 5D 43 38 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000238435D2F40, 16 bytes long.
 Data: <&#176;3]C8           > B0 33 5D 43 38 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000238435D2590, 16 bytes long.
 Data: < &#197;\C8           > 00 C5 5C 43 38 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000238435CC500, 40 bytes long.
 Data: <&#144;%]C8    &#181;*E8   > 90 25 5D 43 38 02 00 00 20 B5 2A 45 38 02 00 00 
{254} normal block at 0x00000238435D2A40, 16 bytes long.
 Data: <&#144;3]C8           > 90 33 5D 43 38 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000238435D27C0, 16 bytes long.
 Data: <h3]C8           > 68 33 5D 43 38 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000238435CDF90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x00000238435D2720, 16 bytes long.
 Data: <@3]C8           > 40 33 5D 43 38 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000238435D3340, 992 bytes long.
 Data: < ']C8   &#144;&#223;\C8   > 20 27 5D 43 38 02 00 00 90 DF 5C 43 38 02 00 00 
{86} normal block at 0x00000238435CDC30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x00000238435C77E0, 16 bytes long.
 Data: <&#192;&#191;\C8           > C0 BF 5C 43 38 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x00000238435CBFC0, 40 bytes long.
 Data: <&#224;w\C8   0&#220;\C8   > E0 77 5C 43 38 02 00 00 30 DC 5C 43 38 02 00 00 
{63} normal block at 0x00000238435C7C40, 16 bytes long.
 Data: <&#128;&#234;&#203;&#166;&#246;           > 80 EA CB A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000238435C7C90, 16 bytes long.
 Data: <@&#233;&#203;&#166;&#246;           > 40 E9 CB A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000238435C7E20, 16 bytes long.
 Data: <&#248;W&#200;&#166;&#246;           > F8 57 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000238435C7240, 16 bytes long.
 Data: <&#216;W&#200;&#166;&#246;           > D8 57 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000238435C73D0, 16 bytes long.
 Data: <P &#200;&#166;&#246;           > 50 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000238435C7790, 16 bytes long.
 Data: <0 &#200;&#166;&#246;           > 30 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000238435C7830, 16 bytes long.
 Data: <&#224; &#200;&#166;&#246;           > E0 02 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000238435C7650, 16 bytes long.
 Data: <  &#200;&#166;&#246;           > 10 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000238435C7970, 16 bytes long.
 Data: <p &#200;&#166;&#246;           > 70 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000238435C7600, 16 bytes long.
 Data: < &#192;&#198;&#166;&#246;           > 18 C0 C6 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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