Task 38602272

Name MCL1_A14_A04_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1-2-6-RND2645_1
Workunit 31556705
Created 9 Apr 2026, 23:36:54 UTC
Sent 9 Apr 2026, 23:36:58 UTC
Report deadline 14 Apr 2026, 23:36:58 UTC
Received 10 Apr 2026, 2:49:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627976
Run time 3 hours 2 min 22 sec
CPU time 3 hours 2 min 22 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,319.98 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 513.50 MB
Peak swap size 12.61 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
16:48:00 (10200): wrapper (7.9.26016): starting
16:48:00 (10200): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A04_0.pdb
QB_A14_A04_0.xml
QB_A14_A04.inpcrd
QB_A14_A04_input.yaml
QB_A14_A04.pdb
QB_A14_A04.prmtop
QB_A14_A04_sys.xml
run.bat
run.sh
16:48:02 (10200): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:48:02 (10200): 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\slots\0\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\slots\0\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
19:49:01 (10200): C:/Windows/system32/cmd.exe exited; CPU time 10942.125000
19:49:01 (10200): 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: 165105793 bytes.
Dumping objects ->
{3835313} normal block at 0x0000027C986E6260, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835302} normal block at 0x0000027C9A452610, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835291} normal block at 0x0000027C9A4526D0, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835280} normal block at 0x0000027C9A452430, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835269} normal block at 0x0000027C9A451E30, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835238} normal block at 0x0000027C986E6340, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835227} normal block at 0x0000027C9873BAD0, 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) : {3835224} normal block at 0x0000027C986DEA40, 8 bytes long.
 Data: <  d |   > 00 00 64 98 7C 02 00 00 
{3834576} normal block at 0x0000027C9873CE50, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000027C986DE270, 8 bytes long.
 Data: < &#214;l |   > 90 D6 6C 98 7C 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000027C986D1970, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000027C986D2C80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000027C986E6CC0, 16 bytes long.
 Data: <8wn |           > 38 77 6E 98 7C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000027C986E69F0, 16 bytes long.
 Data: < wn |           > 10 77 6E 98 7C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000027C986E1E40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000027C986E6950, 16 bytes long.
 Data: <&#232;vn |           > E8 76 6E 98 7C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000027C986E6900, 16 bytes long.
 Data: <&#192;vn |           > C0 76 6E 98 7C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027C986E68B0, 16 bytes long.
 Data: < vn |           > 98 76 6E 98 7C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000027C986E72B0, 16 bytes long.
 Data: <pvn |           > 70 76 6E 98 7C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027C986E5F50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000027C986E6A90, 16 bytes long.
 Data: <x m |           > 78 14 6D 98 7C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000027C986E2320, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000027C986E6860, 16 bytes long.
 Data: <P m |           > 50 14 6D 98 7C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027C986E67C0, 16 bytes long.
 Data: <( m |           > 28 14 6D 98 7C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027C986E6720, 16 bytes long.
 Data: <  m |           > 00 14 6D 98 7C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000027C986E7030, 16 bytes long.
 Data: <&#216; m |           > D8 13 6D 98 7C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027C986E66D0, 16 bytes long.
 Data: <&#176; m |           > B0 13 6D 98 7C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027C986E6DB0, 16 bytes long.
 Data: <  m |           > 88 13 6D 98 7C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000027C986E2560, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000027C986E7120, 16 bytes long.
 Data: <` m |           > 60 13 6D 98 7C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000027C986D1360, 320 bytes long.
 Data: < qn |   `%n |   > 20 71 6E 98 7C 02 00 00 60 25 6E 98 7C 02 00 00 
{275} normal block at 0x0000027C986E6680, 16 bytes long.
 Data: <Pvn |           > 50 76 6E 98 7C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000027C986E6A40, 16 bytes long.
 Data: <(vn |           > 28 76 6E 98 7C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027C986E1B40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000027C986E6630, 16 bytes long.
 Data: < vn |           > 00 76 6E 98 7C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000027C986E2740, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000027C986E71C0, 16 bytes long.
 Data: <Hun |           > 48 75 6E 98 7C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000027C986E6810, 16 bytes long.
 Data: < un |           > 20 75 6E 98 7C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027C986E6540, 16 bytes long.
 Data: <&#248;tn |           > F8 74 6E 98 7C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027C986E6EA0, 16 bytes long.
 Data: <&#208;tn |           > D0 74 6E 98 7C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027C986E6770, 16 bytes long.
 Data: <&#168;tn |           > A8 74 6E 98 7C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027C986E64F0, 16 bytes long.
 Data: < tn |           > 80 74 6E 98 7C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000027C986E6D60, 16 bytes long.
 Data: <&#224;^n |           > E0 5E 6E 98 7C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000027C986E5EE0, 40 bytes long.
 Data: <`mn |   @cn |   > 60 6D 6E 98 7C 02 00 00 40 63 6E 98 7C 02 00 00 
{261} normal block at 0x0000027C986E6450, 16 bytes long.
 Data: <`tn |           > 60 74 6E 98 7C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000027C986E6E50, 16 bytes long.
 Data: <8tn |           > 38 74 6E 98 7C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000027C986E2500, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000027C986E6BD0, 16 bytes long.
 Data: < tn |           > 10 74 6E 98 7C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000027C986E7410, 992 bytes long.
 Data: <&#208;kn |    %n |   > D0 6B 6E 98 7C 02 00 00 00 25 6E 98 7C 02 00 00 
{93} normal block at 0x0000027C986E2380, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000027C986DE130, 16 bytes long.
 Data: <&#224;&#226;l |           > E0 E2 6C 98 7C 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000027C986CE2E0, 40 bytes long.
 Data: <0&#225;m |    #n |   > 30 E1 6D 98 7C 02 00 00 80 23 6E 98 7C 02 00 00 
{70} normal block at 0x0000027C986DEAE0, 16 bytes long.
 Data: < &#234; &#252;&#246;           > 80 EA 81 FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000027C986DE2C0, 16 bytes long.
 Data: <@&#233; &#252;&#246;           > 40 E9 81 FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000027C986DE180, 16 bytes long.
 Data: <&#248;W~&#252;&#246;           > F8 57 7E FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000027C986DE770, 16 bytes long.
 Data: <&#216;W~&#252;&#246;           > D8 57 7E FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000027C986DE1D0, 16 bytes long.
 Data: <P ~&#252;&#246;           > 50 04 7E FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000027C986DE9A0, 16 bytes long.
 Data: <0 ~&#252;&#246;           > 30 04 7E FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000027C986DE680, 16 bytes long.
 Data: <&#224; ~&#252;&#246;           > E0 02 7E FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000027C986DDFA0, 16 bytes long.
 Data: <  ~&#252;&#246;           > 10 04 7E FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000027C986DDF50, 16 bytes long.
 Data: <p ~&#252;&#246;           > 70 04 7E FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000027C986DED60, 16 bytes long.
 Data: < &#192;|&#252;&#246;           > 18 C0 7C FC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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