Task 38626582

Name MCL1_RE_A42_A22_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1_RE-0-6-RND1932_0
Workunit 31576677
Created 24 Apr 2026, 9:20:03 UTC
Sent 24 Apr 2026, 9:26:44 UTC
Report deadline 29 Apr 2026, 9:26:44 UTC
Received 24 Apr 2026, 18:52:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610949
Run time 5 hours 38 min 8 sec
CPU time 4 hours 1 min 19 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 482.39 MB
Peak swap size 9.57 GB
Peak disk usage 2.88 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
22:13:12 (32076): wrapper (7.9.26016): starting
22:13:12 (32076): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A42_A22_0.pdb
QB_A42_A22_0.xml
QB_A42_A22.inpcrd
QB_A42_A22_input.yaml
QB_A42_A22.pdb
QB_A42_A22.prmtop
QB_A42_A22_sys.xml
run.bat
run.sh
22:13:13 (32076): Library/usr/bin/tar.exe exited; CPU time 0.031250
22:13:13 (32076): 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
03:50:18 (32076): C:/Windows/system32/cmd.exe exited; CPU time 14479.093750
03:50:18 (32076): 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: 418226395 bytes.
Dumping objects ->
{3835367} normal block at 0x00000284B3FA2450, 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 0x00000284B3FA1EA0, 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 0x00000284B3FA25A0, 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 0x00000284B05A9D60, 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 0x00000284B05AA070, 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 0x00000284B3FF3270, 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 0x00000284B05A5E60, 8 bytes long.
 Data: <   &#178;    > 00 00 1D B2 84 02 00 00 
{3834065} normal block at 0x00000284B05A61D0, 8 bytes long.
 Data: <P&#204;Z&#176;    > 50 CC 5A B0 84 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000284B0591AA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000284B0592AB0, 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 0x00000284B05AC6E0, 16 bytes long.
 Data: <H&#187;Z&#176;            > 48 BB 5A B0 84 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000284B05AC9B0, 16 bytes long.
 Data: < &#187;Z&#176;            > 20 BB 5A B0 84 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000284B05A4430, 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 0x00000284B05AC460, 16 bytes long.
 Data: < &#186;Z&#176;            > F8 BA 5A B0 84 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000284B05ABCE0, 16 bytes long.
 Data: <&#208;&#186;Z&#176;            > D0 BA 5A B0 84 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000284B05AC960, 16 bytes long.
 Data: <&#168;&#186;Z&#176;            > A8 BA 5A B0 84 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000284B05AC4B0, 16 bytes long.
 Data: < &#186;Z&#176;            > 80 BA 5A B0 84 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000284B05A9AC0, 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 0x00000284B05AC690, 16 bytes long.
 Data: < &#178;Z&#176;            > 88 B2 5A B0 84 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000284B05A4130, 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 0x00000284B05AC910, 16 bytes long.
 Data: <`&#178;Z&#176;            > 60 B2 5A B0 84 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000284B05AC870, 16 bytes long.
 Data: <8&#178;Z&#176;            > 38 B2 5A B0 84 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000284B05ACB40, 16 bytes long.
 Data: < &#178;Z&#176;            > 10 B2 5A B0 84 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000284B05ABF60, 16 bytes long.
 Data: < &#177;Z&#176;            > E8 B1 5A B0 84 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000284B05ACAF0, 16 bytes long.
 Data: <&#192;&#177;Z&#176;            > C0 B1 5A B0 84 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000284B05AC3C0, 16 bytes long.
 Data: < &#177;Z&#176;            > 98 B1 5A B0 84 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000284B05A3EF0, 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 0x00000284B05AC050, 16 bytes long.
 Data: <p&#177;Z&#176;            > 70 B1 5A B0 84 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000284B05AB170, 320 bytes long.
 Data: <P&#192;Z&#176;     >Z&#176;    > 50 C0 5A B0 84 02 00 00 F0 3E 5A B0 84 02 00 00 
{278} normal block at 0x00000284B05AC190, 16 bytes long.
 Data: <`&#186;Z&#176;            > 60 BA 5A B0 84 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000284B05AC640, 16 bytes long.
 Data: <8&#186;Z&#176;            > 38 BA 5A B0 84 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000284B05A3E90, 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 0x00000284B05AC280, 16 bytes long.
 Data: < &#186;Z&#176;            > 10 BA 5A B0 84 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000284B05A3FB0, 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 0x00000284B05ABD30, 16 bytes long.
 Data: <X&#185;Z&#176;            > 58 B9 5A B0 84 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000284B05ABD80, 16 bytes long.
 Data: <0&#185;Z&#176;            > 30 B9 5A B0 84 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000284B05ABF10, 16 bytes long.
 Data: < &#185;Z&#176;            > 08 B9 5A B0 84 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000284B05A6950, 16 bytes long.
 Data: < &#184;Z&#176;            > E0 B8 5A B0 84 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000284B05A63B0, 16 bytes long.
 Data: <&#184;&#184;Z&#176;            > B8 B8 5A B0 84 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000284B05A6C20, 16 bytes long.
 Data: < &#184;Z&#176;            > 90 B8 5A B0 84 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000284B05A6900, 16 bytes long.
 Data: <  Z&#176;            > E0 99 5A B0 84 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000284B05A99E0, 40 bytes long.
 Data: < iZ&#176;    p2 &#179;    > 00 69 5A B0 84 02 00 00 70 32 FF B3 84 02 00 00 
{264} normal block at 0x00000284B05A68B0, 16 bytes long.
 Data: <p&#184;Z&#176;            > 70 B8 5A B0 84 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000284B05A6770, 16 bytes long.
 Data: <H&#184;Z&#176;            > 48 B8 5A B0 84 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000284B05A3F50, 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 0x00000284B05A69F0, 16 bytes long.
 Data: < &#184;Z&#176;            > 20 B8 5A B0 84 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000284B05AB820, 992 bytes long.
 Data: < iZ&#176;    P?Z&#176;    > F0 69 5A B0 84 02 00 00 50 3F 5A B0 84 02 00 00 
{96} normal block at 0x00000284B05A3D10, 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 0x00000284B05A69A0, 16 bytes long.
 Data: <&#208; Z&#176;            > D0 9D 5A B0 84 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x00000284B05A9DD0, 40 bytes long.
 Data: < iZ&#176;     =Z&#176;    > A0 69 5A B0 84 02 00 00 10 3D 5A B0 84 02 00 00 
{71} normal block at 0x00000284B05A6180, 16 bytes long.
 Data: <  ^             > 80 EA 5E F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000284B05A65E0, 16 bytes long.
 Data: <@ ^             > 40 E9 5E F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000284B05A6540, 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 0x00000284B05A6C70, 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 0x00000284B05A6130, 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 0x00000284B05A5F50, 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 0x00000284B05A60E0, 16 bytes long.
 Data: <  [             > E0 02 5B F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000284B05A6090, 16 bytes long.
 Data: <  [             > 10 04 5B F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000284B05A5EB0, 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 0x00000284B05A6400, 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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