Task 38629540

Name MCL1_RE_A14_A06_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1_RE-2-6-RND9943_0
Workunit 31578994
Created 25 Apr 2026, 5:14:11 UTC
Sent 25 Apr 2026, 5:14:26 UTC
Report deadline 30 Apr 2026, 5:14:26 UTC
Received 25 Apr 2026, 13:03:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 156955
Run time 3 hours 55 min 30 sec
CPU time 3 hours 40 min 6 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,244.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 488.12 MB
Peak swap size 8.15 GB
Peak disk usage 3.21 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
11:08:38 (27124): wrapper (7.9.26016): starting
11:08:38 (27124): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A06_0.pdb
QB_A14_A06_0.xml
QB_A14_A06.inpcrd
QB_A14_A06_input.yaml
QB_A14_A06.pdb
QB_A14_A06.prmtop
QB_A14_A06_sys.xml
run.bat
run.sh
11:08:39 (27124): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:08:46 (27124): 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 'D:\Boinc_data\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 'D:\Boinc_data\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
15:02:31 (27124): C:/Windows/system32/cmd.exe exited; CPU time 13206.625000
15:02:31 (27124): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 293943015 bytes.
Dumping objects ->
{3835307} normal block at 0x0000017A943B71A0, 48 bytes long.
 Data: <PATH=D:\Boinc_da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835296} normal block at 0x0000017A96174750, 32 bytes long.
 Data: <HOME=D:\Boinc_da> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835285} normal block at 0x0000017A96173A90, 32 bytes long.
 Data: <TMP=D:\Boinc_dat> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 74 
{3835274} normal block at 0x0000017A96173A30, 32 bytes long.
 Data: <TEMP=D:\Boinc_da> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835263} normal block at 0x0000017A96173C70, 32 bytes long.
 Data: <TMPDIR=D:\Boinc_> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5F 
{3835232} normal block at 0x0000017A943B7130, 48 bytes long.
 Data: <PATH=D:\Boinc_da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835221} normal block at 0x0000017A9613E2F0, 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) : {3835218} normal block at 0x0000017A94387960, 8 bytes long.
 Data: <  6&#148;z   > 00 00 36 94 7A 01 00 00 
{3834570} normal block at 0x0000017A9613E5B0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000017A94387910, 8 bytes long.
 Data: <&#176;&#228; &#150;z   > B0 E4 03 96 7A 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000017A94391AB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000017A9438D690, 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 0x0000017A94392D20, 16 bytes long.
 Data: <&#216;A9&#148;z           > D8 41 39 94 7A 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000017A94393310, 16 bytes long.
 Data: <&#176;A9&#148;z           > B0 41 39 94 7A 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000017A9438C690, 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 0x0000017A94392F50, 16 bytes long.
 Data: < A9&#148;z           > 88 41 39 94 7A 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017A94393950, 16 bytes long.
 Data: <`A9&#148;z           > 60 41 39 94 7A 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000017A94393810, 16 bytes long.
 Data: <8A9&#148;z           > 38 41 39 94 7A 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000017A943932C0, 16 bytes long.
 Data: < A9&#148;z           > 10 41 39 94 7A 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017A9438E0D0, 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 0x0000017A94392D70, 16 bytes long.
 Data: < )9&#148;z           > 88 29 39 94 7A 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000017A9438C630, 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 0x0000017A94392FF0, 16 bytes long.
 Data: <`)9&#148;z           > 60 29 39 94 7A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017A94392C80, 16 bytes long.
 Data: <8)9&#148;z           > 38 29 39 94 7A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017A94393720, 16 bytes long.
 Data: < )9&#148;z           > 10 29 39 94 7A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017A943936D0, 16 bytes long.
 Data: <&#232;(9&#148;z           > E8 28 39 94 7A 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017A94392B90, 16 bytes long.
 Data: <&#192;(9&#148;z           > C0 28 39 94 7A 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017A94393270, 16 bytes long.
 Data: < (9&#148;z           > 98 28 39 94 7A 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017A9438C5D0, 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 0x0000017A943938B0, 16 bytes long.
 Data: <p(9&#148;z           > 70 28 39 94 7A 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017A94392870, 320 bytes long.
 Data: <&#176;89&#148;z   &#208;&#197;8&#148;z   > B0 38 39 94 7A 01 00 00 D0 C5 38 94 7A 01 00 00 
{274} normal block at 0x0000017A943933B0, 16 bytes long.
 Data: <&#240;@9&#148;z           > F0 40 39 94 7A 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017A94393220, 16 bytes long.
 Data: <&#200;@9&#148;z           > C8 40 39 94 7A 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000017A9438C3F0, 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 0x0000017A94393450, 16 bytes long.
 Data: <&#160;@9&#148;z           > A0 40 39 94 7A 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017A9438BBB0, 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 0x0000017A94392F00, 16 bytes long.
 Data: <&#232;?9&#148;z           > E8 3F 39 94 7A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000017A94392B40, 16 bytes long.
 Data: <&#192;?9&#148;z           > C0 3F 39 94 7A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017A943934F0, 16 bytes long.
 Data: < ?9&#148;z           > 98 3F 39 94 7A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017A94393630, 16 bytes long.
 Data: <p?9&#148;z           > 70 3F 39 94 7A 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000017A94392BE0, 16 bytes long.
 Data: <H?9&#148;z           > 48 3F 39 94 7A 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017A94393A40, 16 bytes long.
 Data: < ?9&#148;z           > 20 3F 39 94 7A 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000017A94393360, 16 bytes long.
 Data: < &#219;8&#148;z           > 90 DB 38 94 7A 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000017A9438DB90, 40 bytes long.
 Data: <`39&#148;z   0q;&#148;z   > 60 33 39 94 7A 01 00 00 30 71 3B 94 7A 01 00 00 
{260} normal block at 0x0000017A94393860, 16 bytes long.
 Data: < ?9&#148;z           > 00 3F 39 94 7A 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000017A943931D0, 16 bytes long.
 Data: <&#216;>9&#148;z           > D8 3E 39 94 7A 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000017A9438BD30, 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 0x0000017A943939A0, 16 bytes long.
 Data: <&#176;>9&#148;z           > B0 3E 39 94 7A 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000017A94393EB0, 992 bytes long.
 Data: <&#160;99&#148;z   0 8&#148;z   > A0 39 39 94 7A 01 00 00 30 BD 38 94 7A 01 00 00 
{92} normal block at 0x0000017A9438C270, 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 0x0000017A943870F0, 16 bytes long.
 Data: <`&#224;8&#148;z           > 60 E0 38 94 7A 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000017A9438E060, 40 bytes long.
 Data: <&#240;p8&#148;z   p&#194;8&#148;z   > F0 70 38 94 7A 01 00 00 70 C2 38 94 7A 01 00 00 
{69} normal block at 0x0000017A94386C40, 16 bytes long.
 Data: < &#234;&#229;h&#246;           > 80 EA E5 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000017A943874B0, 16 bytes long.
 Data: <@&#233;&#229;h&#246;           > 40 E9 E5 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000017A94387550, 16 bytes long.
 Data: <&#248;W&#226;h&#246;           > F8 57 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017A94387280, 16 bytes long.
 Data: <&#216;W&#226;h&#246;           > D8 57 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017A94387050, 16 bytes long.
 Data: <P &#226;h&#246;           > 50 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000017A94387AA0, 16 bytes long.
 Data: <0 &#226;h&#246;           > 30 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000017A943877D0, 16 bytes long.
 Data: <&#224; &#226;h&#246;           > E0 02 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000017A943878C0, 16 bytes long.
 Data: <  &#226;h&#246;           > 10 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000017A943873C0, 16 bytes long.
 Data: <p &#226;h&#246;           > 70 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000017A94387780, 16 bytes long.
 Data: < &#192;&#224;h&#246;           > 18 C0 E0 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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