Task 38626659

Name MCL1_RE_A34_A08_r0_2-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-0-6-RND4949_0
Workunit 31576744
Created 24 Apr 2026, 9:24:34 UTC
Sent 24 Apr 2026, 9:27:05 UTC
Report deadline 29 Apr 2026, 9:27:05 UTC
Received 24 Apr 2026, 23:44:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610949
Run time 4 hours 53 min 22 sec
CPU time 3 hours 0 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,322.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 494.34 MB
Peak swap size 9.59 GB
Peak disk usage 2.88 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:51:29 (61796): wrapper (7.9.26016): starting
03:51:29 (61796): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A08_0.pdb
QB_A34_A08_0.xml
QB_A34_A08.inpcrd
QB_A34_A08_input.yaml
QB_A34_A08.pdb
QB_A34_A08.prmtop
QB_A34_A08_sys.xml
run.bat
run.sh
03:51:30 (61796): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:51:30 (61796): 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\4\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\4\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
08:43:56 (61796): C:/Windows/system32/cmd.exe exited; CPU time 10835.765625
08:43:56 (61796): 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: 344825693 bytes.
Dumping objects ->
{3835367} normal block at 0x0000022FB4CFF800, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835356} normal block at 0x0000022FB4CFF090, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835345} normal block at 0x0000022FB4CFEE60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835334} normal block at 0x0000022FB4CFF6B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835323} normal block at 0x0000022FB4CFF020, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835292} normal block at 0x0000022FB86D6C00, 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) : {3835279} normal block at 0x0000022FB4CF64B0, 8 bytes long.
 Data: <   &#181;/   > 00 00 13 B5 2F 02 00 00 
{3834065} normal block at 0x0000022FB4CF6CD0, 8 bytes long.
 Data: <p &#220;&#180;/   > 70 EB DC B4 2F 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000022FB4CE1B40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000022FB4CE2490, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x0000022FB4CFC890, 16 bytes long.
 Data: <(&#186;&#207;&#180;/           > 28 BA CF B4 2F 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000022FB4CFBD00, 16 bytes long.
 Data: < &#186;&#207;&#180;/           > 00 BA CF B4 2F 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022FB4CF4700, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000022FB4CFC4D0, 16 bytes long.
 Data: <&#216;&#185;&#207;&#180;/           > D8 B9 CF B4 2F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022FB4CFC570, 16 bytes long.
 Data: <&#176;&#185;&#207;&#180;/           > B0 B9 CF B4 2F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022FB4CFBEE0, 16 bytes long.
 Data: < &#185;&#207;&#180;/           > 88 B9 CF B4 2F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022FB4CFC020, 16 bytes long.
 Data: <`&#185;&#207;&#180;/           > 60 B9 CF B4 2F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022FB4CF5F60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000022FB4CFBB70, 16 bytes long.
 Data: <h&#177;&#207;&#180;/           > 68 B1 CF B4 2F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022FB4CF3F80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000022FB4CFC160, 16 bytes long.
 Data: <@&#177;&#207;&#180;/           > 40 B1 CF B4 2F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022FB4CFC070, 16 bytes long.
 Data: < &#177;&#207;&#180;/           > 18 B1 CF B4 2F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022FB4CFC840, 16 bytes long.
 Data: < &#176;&#207;&#180;/           > F0 B0 CF B4 2F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022FB4CFBF80, 16 bytes long.
 Data: <&#200;&#176;&#207;&#180;/           > C8 B0 CF B4 2F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022FB4CFC340, 16 bytes long.
 Data: < &#176;&#207;&#180;/           > A0 B0 CF B4 2F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022FB4CFC390, 16 bytes long.
 Data: <x&#176;&#207;&#180;/           > 78 B0 CF B4 2F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022FB4CF3E60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000022FB4CFBDA0, 16 bytes long.
 Data: <P&#176;&#207;&#180;/           > 50 B0 CF B4 2F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022FB4CFB050, 320 bytes long.
 Data: < &#189;&#207;&#180;/   `>&#207;&#180;/   > A0 BD CF B4 2F 02 00 00 60 3E CF B4 2F 02 00 00 
{278} normal block at 0x0000022FB4CFBF30, 16 bytes long.
 Data: <@&#185;&#207;&#180;/           > 40 B9 CF B4 2F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022FB4CFC7F0, 16 bytes long.
 Data: < &#185;&#207;&#180;/           > 18 B9 CF B4 2F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022FB4CF3D40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x0000022FB4CFBE90, 16 bytes long.
 Data: < &#184;&#207;&#180;/           > F0 B8 CF B4 2F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022FB4CF4520, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x0000022FB4CFC980, 16 bytes long.
 Data: <8&#184;&#207;&#180;/           > 38 B8 CF B4 2F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022FB4CFC930, 16 bytes long.
 Data: < &#184;&#207;&#180;/           > 10 B8 CF B4 2F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022FB4CFC2A0, 16 bytes long.
 Data: < &#183;&#207;&#180;/           > E8 B7 CF B4 2F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022FB4CF65A0, 16 bytes long.
 Data: <&#192;&#183;&#207;&#180;/           > C0 B7 CF B4 2F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022FB4CF6550, 16 bytes long.
 Data: < &#183;&#207;&#180;/           > 98 B7 CF B4 2F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022FB4CF6460, 16 bytes long.
 Data: <p&#183;&#207;&#180;/           > 70 B7 CF B4 2F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022FB4CF6820, 16 bytes long.
 Data: < b&#207;&#180;/           > E0 62 CF B4 2F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022FB4CF62E0, 40 bytes long.
 Data: < h&#207;&#180;/    lm&#184;/   > 20 68 CF B4 2F 02 00 00 00 6C 6D B8 2F 02 00 00 
{264} normal block at 0x0000022FB4CF6640, 16 bytes long.
 Data: <P&#183;&#207;&#180;/           > 50 B7 CF B4 2F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022FB4CF6FF0, 16 bytes long.
 Data: <(&#183;&#207;&#180;/           > 28 B7 CF B4 2F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022FB4CF3F20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x0000022FB4CF69B0, 16 bytes long.
 Data: < &#183;&#207;&#180;/           > 00 B7 CF B4 2F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022FB4CFB700, 992 bytes long.
 Data: <&#176;i&#207;&#180;/    ?&#207;&#180;/   > B0 69 CF B4 2F 02 00 00 20 3F CF B4 2F 02 00 00 
{96} normal block at 0x0000022FB4CF3C20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x0000022FB4CF7270, 16 bytes long.
 Data: < ^&#207;&#180;/           > F0 5E CF B4 2F 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000022FB4CF5EF0, 40 bytes long.
 Data: <pr&#207;&#180;/    <&#207;&#180;/   > 70 72 CF B4 2F 02 00 00 20 3C CF B4 2F 02 00 00 
{71} normal block at 0x0000022FB4CF7180, 16 bytes long.
 Data: <  ^             > 80 EA 5E F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022FB4CF6A50, 16 bytes long.
 Data: <@ ^             > 40 E9 5E F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022FB4CF6910, 16 bytes long.
 Data: < W[             > F8 57 5B F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022FB4CF6960, 16 bytes long.
 Data: <&#216;W[             > D8 57 5B F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022FB4CF7130, 16 bytes long.
 Data: <P [             > 50 04 5B F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022FB4CF6870, 16 bytes long.
 Data: <0 [             > 30 04 5B F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022FB4CF6C30, 16 bytes long.
 Data: <  [             > E0 02 5B F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022FB4CF6C80, 16 bytes long.
 Data: <  [             > 10 04 5B F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022FB4CF7090, 16 bytes long.
 Data: <p [             > 70 04 5B F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022FB4CF6690, 16 bytes long.
 Data: < &#192;Y             > 18 C0 59 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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