Task 38601781

Name MCL1_A19_A23_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1-3-6-RND6742_0
Workunit 31556289
Created 9 Apr 2026, 17:34:56 UTC
Sent 9 Apr 2026, 17:35:03 UTC
Report deadline 14 Apr 2026, 17:35:03 UTC
Received 9 Apr 2026, 20:35:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629599
Run time 2 hours 16 min 20 sec
CPU time 1 hours 59 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,507.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 476.07 MB
Peak swap size 5.05 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:19:08 (216616): wrapper (7.9.26016): starting
20:19:08 (216616): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A23_0.pdb
QB_A19_A23_0.xml
QB_A19_A23.inpcrd
QB_A19_A23_input.yaml
QB_A19_A23.pdb
QB_A19_A23.prmtop
QB_A19_A23_sys.xml
run.bat
run.sh
20:19:09 (216616): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:19:09 (216616): 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\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 'C:\ProgramData\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
22:35:01 (216616): C:/Windows/system32/cmd.exe exited; CPU time 7171.578125
22:35:01 (216616): 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: 154000213 bytes.
Dumping objects ->
{3835577} normal block at 0x000001D738E40830, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835566} normal block at 0x000001D738E40520, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x000001D738E404B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835544} normal block at 0x000001D738E40210, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835533} normal block at 0x000001D738E407C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835502} normal block at 0x000001D73A997930, 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) : {3835489} normal block at 0x000001D738E3D920, 8 bytes long.
 Data: <   9&#215;   > 00 00 14 39 D7 01 00 00 
{3833949} normal block at 0x000001D738E3D380, 8 bytes long.
 Data: <&#224;&#214;&#226;8&#215;   > E0 D6 E2 38 D7 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001D738E32210, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D738E2EA40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001D738E45880, 16 bytes long.
 Data: <Xg&#228;8&#215;           > 58 67 E4 38 D7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D738E45CE0, 16 bytes long.
 Data: <0g&#228;8&#215;           > 30 67 E4 38 D7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D738E41980, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001D738E45BF0, 16 bytes long.
 Data: < g&#228;8&#215;           > 08 67 E4 38 D7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D738E45E20, 16 bytes long.
 Data: <&#224;f&#228;8&#215;           > E0 66 E4 38 D7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D738E45830, 16 bytes long.
 Data: <&#184;f&#228;8&#215;           > B8 66 E4 38 D7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D738E45790, 16 bytes long.
 Data: < f&#228;8&#215;           > 90 66 E4 38 D7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D738E40280, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001D738E46370, 16 bytes long.
 Data: <X &#227;8&#215;           > 58 14 E3 38 D7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D738E40D80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001D738E45C90, 16 bytes long.
 Data: <0 &#227;8&#215;           > 30 14 E3 38 D7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D738E46190, 16 bytes long.
 Data: <  &#227;8&#215;           > 08 14 E3 38 D7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D738E45970, 16 bytes long.
 Data: <&#224; &#227;8&#215;           > E0 13 E3 38 D7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D738E457E0, 16 bytes long.
 Data: <&#184; &#227;8&#215;           > B8 13 E3 38 D7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D738E45BA0, 16 bytes long.
 Data: <  &#227;8&#215;           > 90 13 E3 38 D7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D738E45C40, 16 bytes long.
 Data: <h &#227;8&#215;           > 68 13 E3 38 D7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D738E414A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001D738E456F0, 16 bytes long.
 Data: <@ &#227;8&#215;           > 40 13 E3 38 D7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D738E31340, 320 bytes long.
 Data: <&#240;V&#228;8&#215;   &#160; &#228;8&#215;   > F0 56 E4 38 D7 01 00 00 A0 14 E4 38 D7 01 00 00 
{270} normal block at 0x000001D738E46320, 16 bytes long.
 Data: <pf&#228;8&#215;           > 70 66 E4 38 D7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D738E456A0, 16 bytes long.
 Data: <Hf&#228;8&#215;           > 48 66 E4 38 D7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D738E41740, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001D738E45740, 16 bytes long.
 Data: < f&#228;8&#215;           > 20 66 E4 38 D7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D738E41560, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001D738E463C0, 16 bytes long.
 Data: <he&#228;8&#215;           > 68 65 E4 38 D7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D738E45650, 16 bytes long.
 Data: <@e&#228;8&#215;           > 40 65 E4 38 D7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D738E45920, 16 bytes long.
 Data: < e&#228;8&#215;           > 18 65 E4 38 D7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D738E45470, 16 bytes long.
 Data: <&#240;d&#228;8&#215;           > F0 64 E4 38 D7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D738E454C0, 16 bytes long.
 Data: <&#200;d&#228;8&#215;           > C8 64 E4 38 D7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D738E45600, 16 bytes long.
 Data: <&#160;d&#228;8&#215;           > A0 64 E4 38 D7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D738E45B00, 16 bytes long.
 Data: <&#224; &#228;8&#215;           > E0 06 E4 38 D7 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D738E406E0, 40 bytes long.
 Data: < [&#228;8&#215;   0y :&#215;   > 00 5B E4 38 D7 01 00 00 30 79 99 3A D7 01 00 00 
{256} normal block at 0x000001D738E45A10, 16 bytes long.
 Data: < d&#228;8&#215;           > 80 64 E4 38 D7 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D738E455B0, 16 bytes long.
 Data: <Xd&#228;8&#215;           > 58 64 E4 38 D7 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001D738E40F00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001D738E45F60, 16 bytes long.
 Data: <0d&#228;8&#215;           > 30 64 E4 38 D7 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001D738E46430, 992 bytes long.
 Data: <`_&#228;8&#215;     &#228;8&#215;   > 60 5F E4 38 D7 01 00 00 00 0F E4 38 D7 01 00 00 
{88} normal block at 0x000001D738E419E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001D738E3D7E0, 16 bytes long.
 Data: < &#220;&#226;8&#215;           > 20 DC E2 38 D7 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001D738E2DC20, 40 bytes long.
 Data: <&#224;&#215;&#227;8&#215;   &#224; &#228;8&#215;   > E0 D7 E3 38 D7 01 00 00 E0 19 E4 38 D7 01 00 00 
{65} normal block at 0x000001D738E3D100, 16 bytes long.
 Data: < &#234;&#130;&#209;&#247;           > 80 EA 82 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D738E3D0B0, 16 bytes long.
 Data: <@&#233;&#130;&#209;&#247;           > 40 E9 82 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D738E3D8D0, 16 bytes long.
 Data: <&#248;W &#209;&#247;           > F8 57 7F D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D738E3D010, 16 bytes long.
 Data: <&#216;W &#209;&#247;           > D8 57 7F D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D738E3D790, 16 bytes long.
 Data: <P  &#209;&#247;           > 50 04 7F D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D738E3D6F0, 16 bytes long.
 Data: <0  &#209;&#247;           > 30 04 7F D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D738E3CFC0, 16 bytes long.
 Data: <&#224;  &#209;&#247;           > E0 02 7F D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D738E3D880, 16 bytes long.
 Data: <   &#209;&#247;           > 10 04 7F D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001D738E3DC40, 16 bytes long.
 Data: <p  &#209;&#247;           > 70 04 7F D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001D738E3CED0, 16 bytes long.
 Data: < &#192;}&#209;&#247;           > 18 C0 7D D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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