Task 38598798

Name MCL1_A02_A31_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1-1-6-RND0151_1
Workunit 31553850
Created 8 Apr 2026, 12:23:19 UTC
Sent 8 Apr 2026, 12:23:33 UTC
Report deadline 13 Apr 2026, 12:23:33 UTC
Received 8 Apr 2026, 23:25:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646090
Run time 10 hours 40 min 16 sec
CPU time 9 hours 40 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,849.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 449.91 MB
Peak swap size 6.58 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:37:49 (38596): wrapper (7.9.26016): starting
05:37:49 (38596): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A31_0.pdb
QB_A02_A31_0.xml
QB_A02_A31.inpcrd
QB_A02_A31_input.yaml
QB_A02_A31.pdb
QB_A02_A31.prmtop
QB_A02_A31_sys.xml
run.bat
run.sh
05:37:50 (38596): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:37:50 (38596): 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\1\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\1\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
16:25:09 (38596): C:/Windows/system32/cmd.exe exited; CPU time 34829.484375
16:25:09 (38596): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 729052963 bytes.
Dumping objects ->
{3835189} normal block at 0x000002BB824F9A10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835178} normal block at 0x000002BB824D1120, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835167} normal block at 0x000002BB824D1040, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835156} normal block at 0x000002BB824D1580, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835145} normal block at 0x000002BB824D0F60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835114} normal block at 0x000002BB8423B070, 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) : {3835101} normal block at 0x000002BB824CE030, 8 bytes long.
 Data: <  &#148;&#130;&#187;   > 00 00 94 82 BB 02 00 00 
{3833951} normal block at 0x000002BB824CDC70, 8 bytes long.
 Data: <0>)&#132;&#187;   > 30 3E 29 84 BB 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000002BB824C1670, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002BB824C2A20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000002BB824D5740, 16 bytes long.
 Data: <&#232;cM&#130;&#187;           > E8 63 4D 82 BB 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002BB824D59C0, 16 bytes long.
 Data: <&#192;cM&#130;&#187;           > C0 63 4D 82 BB 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002BB824D0540, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000002BB824D5E20, 16 bytes long.
 Data: < cM&#130;&#187;           > 98 63 4D 82 BB 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002BB824D56A0, 16 bytes long.
 Data: <pcM&#130;&#187;           > 70 63 4D 82 BB 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002BB824D5C90, 16 bytes long.
 Data: <HcM&#130;&#187;           > 48 63 4D 82 BB 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002BB824D54C0, 16 bytes long.
 Data: < cM&#130;&#187;           > 20 63 4D 82 BB 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002BB824D12E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000002BB824D53D0, 16 bytes long.
 Data: < &#247;K&#130;&#187;           > 98 F7 4B 82 BB 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002BB824D07E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000002BB824D5600, 16 bytes long.
 Data: <p&#247;K&#130;&#187;           > 70 F7 4B 82 BB 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002BB824D5330, 16 bytes long.
 Data: <H&#247;K&#130;&#187;           > 48 F7 4B 82 BB 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002BB824D5970, 16 bytes long.
 Data: < &#247;K&#130;&#187;           > 20 F7 4B 82 BB 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002BB824D5C40, 16 bytes long.
 Data: <&#248;&#246;K&#130;&#187;           > F8 F6 4B 82 BB 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002BB824D5D30, 16 bytes long.
 Data: <&#208;&#246;K&#130;&#187;           > D0 F6 4B 82 BB 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002BB824D5380, 16 bytes long.
 Data: <&#168;&#246;K&#130;&#187;           > A8 F6 4B 82 BB 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002BB824CFF40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000002BB824D5FB0, 16 bytes long.
 Data: < &#246;K&#130;&#187;           > 80 F6 4B 82 BB 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002BB824BF680, 320 bytes long.
 Data: <&#176;_M&#130;&#187;   @&#255;L&#130;&#187;   > B0 5F 4D 82 BB 02 00 00 40 FF 4C 82 BB 02 00 00 
{271} normal block at 0x000002BB824D55B0, 16 bytes long.
 Data: < cM&#130;&#187;           > 00 63 4D 82 BB 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002BB824D6000, 16 bytes long.
 Data: <&#216;bM&#130;&#187;           > D8 62 4D 82 BB 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002BB824D0720, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000002BB824D5920, 16 bytes long.
 Data: <&#176;bM&#130;&#187;           > B0 62 4D 82 BB 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002BB824D0060, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000002BB824D5420, 16 bytes long.
 Data: <&#248;aM&#130;&#187;           > F8 61 4D 82 BB 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002BB824D58D0, 16 bytes long.
 Data: <&#208;aM&#130;&#187;           > D0 61 4D 82 BB 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002BB824D5B00, 16 bytes long.
 Data: <&#168;aM&#130;&#187;           > A8 61 4D 82 BB 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002BB824D5830, 16 bytes long.
 Data: < aM&#130;&#187;           > 80 61 4D 82 BB 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002BB824D5510, 16 bytes long.
 Data: <XaM&#130;&#187;           > 58 61 4D 82 BB 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002BB824D5290, 16 bytes long.
 Data: <0aM&#130;&#187;           > 30 61 4D 82 BB 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002BB824D5D80, 16 bytes long.
 Data: <0 M&#130;&#187;           > 30 14 4D 82 BB 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002BB824D1430, 40 bytes long.
 Data: < ]M&#130;&#187;   p&#176;#&#132;&#187;   > 80 5D 4D 82 BB 02 00 00 70 B0 23 84 BB 02 00 00 
{257} normal block at 0x000002BB824D5F10, 16 bytes long.
 Data: < aM&#130;&#187;           > 10 61 4D 82 BB 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002BB824D52E0, 16 bytes long.
 Data: <&#232;`M&#130;&#187;           > E8 60 4D 82 BB 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002BB824D0120, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000002BB824D5650, 16 bytes long.
 Data: <&#192;`M&#130;&#187;           > C0 60 4D 82 BB 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002BB824D60C0, 992 bytes long.
 Data: <PVM&#130;&#187;     M&#130;&#187;   > 50 56 4D 82 BB 02 00 00 20 01 4D 82 BB 02 00 00 
{89} normal block at 0x000002BB824D0240, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000002BB824CDEF0, 16 bytes long.
 Data: <&#192;&#233;K&#130;&#187;           > C0 E9 4B 82 BB 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000002BB824BE9C0, 40 bytes long.
 Data: <&#240;&#222;L&#130;&#187;   @ M&#130;&#187;   > F0 DE 4C 82 BB 02 00 00 40 02 4D 82 BB 02 00 00 
{66} normal block at 0x000002BB824CD810, 16 bytes long.
 Data: < &#234;&#188;&#158;&#247;           > 80 EA BC 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002BB824CE210, 16 bytes long.
 Data: <@&#233;&#188;&#158;&#247;           > 40 E9 BC 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002BB824CE6C0, 16 bytes long.
 Data: <&#248;W&#185;&#158;&#247;           > F8 57 B9 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002BB824CE3A0, 16 bytes long.
 Data: <&#216;W&#185;&#158;&#247;           > D8 57 B9 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002BB824CE080, 16 bytes long.
 Data: <P &#185;&#158;&#247;           > 50 04 B9 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002BB824CDF40, 16 bytes long.
 Data: <0 &#185;&#158;&#247;           > 30 04 B9 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002BB824CDDB0, 16 bytes long.
 Data: <&#224; &#185;&#158;&#247;           > E0 02 B9 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002BB824CDC20, 16 bytes long.
 Data: <  &#185;&#158;&#247;           > 10 04 B9 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002BB824CDBD0, 16 bytes long.
 Data: <p &#185;&#158;&#247;           > 70 04 B9 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002BB824CDB30, 16 bytes long.
 Data: < &#192;&#183;&#158;&#247;           > 18 C0 B7 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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