Task 38604661

Name MCL1_A16_A11_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1-1-6-RND5647_1
Workunit 31553764
Created 12 Apr 2026, 14:43:01 UTC
Sent 12 Apr 2026, 14:43:05 UTC
Report deadline 17 Apr 2026, 14:43:05 UTC
Received 12 Apr 2026, 16:51:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 605006
Run time 2 hours 7 min 23 sec
CPU time 1 hours 47 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 84,050.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 489.82 MB
Peak swap size 12.82 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
16:44:03 (7884): wrapper (7.9.26016): starting
16:44:03 (7884): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A11_0.pdb
QB_A16_A11_0.xml
QB_A16_A11.inpcrd
QB_A16_A11_input.yaml
QB_A16_A11.pdb
QB_A16_A11.prmtop
QB_A16_A11_sys.xml
run.bat
run.sh
16:44:04 (7884): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:44:04 (7884): 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:\BOINC\005\slots\3\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:\BOINC\005\slots\3\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
18:50:39 (7884): C:/Windows/system32/cmd.exe exited; CPU time 6436.281250
18:50:39 (7884): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 250918397 bytes.
Dumping objects ->
{3835246} normal block at 0x0000021DD1CA6D10, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835235} normal block at 0x0000021DD3A95C50, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835224} normal block at 0x0000021DD3A95D70, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835213} normal block at 0x0000021DD3A96610, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835202} normal block at 0x0000021DD3A96010, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835171} normal block at 0x0000021DD1CA6840, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835160} normal block at 0x0000021DD1CEEA50, 140 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) : {3835157} normal block at 0x0000021DD1C9D330, 8 bytes long.
 Data: <  &#194;&#209;    > 00 00 C2 D1 1D 02 00 00 
{3834543} normal block at 0x0000021DD1CEF340, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833941} normal block at 0x0000021DD1C9CFC0, 8 bytes long.
 Data: < &#213;&#200;&#209;    > 20 D5 C8 D1 1D 02 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x0000021DD1C91C90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021DD1C8ED90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x0000021DD1CA5730, 16 bytes long.
 Data: <&#248;f&#202;&#209;            > F8 66 CA D1 1D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021DD1CA59B0, 16 bytes long.
 Data: <&#208;f&#202;&#209;            > D0 66 CA D1 1D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021DD1CA0890, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{283} normal block at 0x0000021DD1CA5C30, 16 bytes long.
 Data: <&#168;f&#202;&#209;            > A8 66 CA D1 1D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021DD1CA54B0, 16 bytes long.
 Data: < f&#202;&#209;            > 80 66 CA D1 1D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021DD1CA5A50, 16 bytes long.
 Data: <Xf&#202;&#209;            > 58 66 CA D1 1D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021DD1CA5FA0, 16 bytes long.
 Data: <0f&#202;&#209;            > 30 66 CA D1 1D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021DD1CA6A00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{278} normal block at 0x0000021DD1CA5D70, 16 bytes long.
 Data: <  &#201;&#209;            > 98 12 C9 D1 1D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021DD1CA0230, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x0000021DD1CA5960, 16 bytes long.
 Data: <p &#201;&#209;            > 70 12 C9 D1 1D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021DD1CA5F50, 16 bytes long.
 Data: <H &#201;&#209;            > 48 12 C9 D1 1D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021DD1CA56E0, 16 bytes long.
 Data: <  &#201;&#209;            > 20 12 C9 D1 1D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021DD1CA5B40, 16 bytes long.
 Data: <&#248; &#201;&#209;            > F8 11 C9 D1 1D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021DD1CA5690, 16 bytes long.
 Data: <&#208; &#201;&#209;            > D0 11 C9 D1 1D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021DD1CA58C0, 16 bytes long.
 Data: <&#168; &#201;&#209;            > A8 11 C9 D1 1D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021DD1CA07D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x0000021DD1CA6220, 16 bytes long.
 Data: <  &#201;&#209;            > 80 11 C9 D1 1D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021DD1C91180, 320 bytes long.
 Data: < b&#202;&#209;    &#208; &#202;&#209;    > 20 62 CA D1 1D 02 00 00 D0 07 CA D1 1D 02 00 00 
{266} normal block at 0x0000021DD1CA5D20, 16 bytes long.
 Data: < f&#202;&#209;            > 10 66 CA D1 1D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021DD1CA6270, 16 bytes long.
 Data: <&#232;e&#202;&#209;            > E8 65 CA D1 1D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021DD1CA0830, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x0000021DD1CA6180, 16 bytes long.
 Data: <&#192;e&#202;&#209;            > C0 65 CA D1 1D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021DD1CA0590, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x0000021DD1CA5870, 16 bytes long.
 Data: < e&#202;&#209;            > 08 65 CA D1 1D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021DD1CA5BE0, 16 bytes long.
 Data: <&#224;d&#202;&#209;            > E0 64 CA D1 1D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021DD1CA5820, 16 bytes long.
 Data: <&#184;d&#202;&#209;            > B8 64 CA D1 1D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021DD1CA5640, 16 bytes long.
 Data: < d&#202;&#209;            > 90 64 CA D1 1D 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021DD1CA61D0, 16 bytes long.
 Data: <hd&#202;&#209;            > 68 64 CA D1 1D 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021DD1CA5410, 16 bytes long.
 Data: <@d&#202;&#209;            > 40 64 CA D1 1D 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000021DD1CA5780, 16 bytes long.
 Data: <&#176;&#225;&#200;&#209;            > B0 E1 C8 D1 1D 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000021DD1C8E1B0, 40 bytes long.
 Data: < W&#202;&#209;    @h&#202;&#209;    > 80 57 CA D1 1D 02 00 00 40 68 CA D1 1D 02 00 00 
{252} normal block at 0x0000021DD1CA5910, 16 bytes long.
 Data: < d&#202;&#209;            > 20 64 CA D1 1D 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000021DD1CA5550, 16 bytes long.
 Data: <&#248;c&#202;&#209;            > F8 63 CA D1 1D 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000021DD1CA02F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x0000021DD1CA5CD0, 16 bytes long.
 Data: <&#208;c&#202;&#209;            > D0 63 CA D1 1D 02 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x0000021DD1CA63D0, 992 bytes long.
 Data: <&#208;\&#202;&#209;    &#240; &#202;&#209;    > D0 5C CA D1 1D 02 00 00 F0 02 CA D1 1D 02 00 00 
{84} normal block at 0x0000021DD1C9FFF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x0000021DD1C9C930, 16 bytes long.
 Data: <p&#251;&#200;&#209;            > 70 FB C8 D1 1D 02 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x0000021DD1C8FB70, 40 bytes long.
 Data: <0&#201;&#201;&#209;    &#240;&#255;&#201;&#209;    > 30 C9 C9 D1 1D 02 00 00 F0 FF C9 D1 1D 02 00 00 
{61} normal block at 0x0000021DD1C9D2E0, 16 bytes long.
 Data: < &#234;&#238;&&#247;           > 80 EA EE 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021DD1C9D880, 16 bytes long.
 Data: <@&#233;&#238;&&#247;           > 40 E9 EE 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000021DD1C9D380, 16 bytes long.
 Data: <&#248;W&#235;&&#247;           > F8 57 EB 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000021DD1C9D740, 16 bytes long.
 Data: <&#216;W&#235;&&#247;           > D8 57 EB 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000021DD1C9D6F0, 16 bytes long.
 Data: <P &#235;&&#247;           > 50 04 EB 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000021DD1C9CAC0, 16 bytes long.
 Data: <0 &#235;&&#247;           > 30 04 EB 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000021DD1C9D560, 16 bytes long.
 Data: <&#224; &#235;&&#247;           > E0 02 EB 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000021DD1C9D830, 16 bytes long.
 Data: <  &#235;&&#247;           > 10 04 EB 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x0000021DD1C9CBB0, 16 bytes long.
 Data: <p &#235;&&#247;           > 70 04 EB 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x0000021DD1C9CED0, 16 bytes long.
 Data: < &#192;&#233;&&#247;           > 18 C0 E9 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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