Task 38642034

Name MCL1_RE_A41_A12_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1_RE-5-6-RND7596_1
Workunit 31584836
Created 4 May 2026, 8:08:54 UTC
Sent 4 May 2026, 8:08:56 UTC
Report deadline 9 May 2026, 8:08:56 UTC
Received 8 May 2026, 10:20:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 596053
Run time 5 hours 49 min 37 sec
CPU time 5 hours 49 min 37 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 3,095.85 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 457.54 MB
Peak swap size 4.92 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
17:11:13 (40596): wrapper (7.9.26016): starting
17:11:13 (40596): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A12_0.pdb
QB_A41_A12_0.xml
QB_A41_A12.inpcrd
QB_A41_A12_input.yaml
QB_A41_A12.pdb
QB_A41_A12.prmtop
QB_A41_A12_sys.xml
run.bat
run.sh
17:11:14 (40596): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:11:14 (40596): 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\15\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\15\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
10:56:59 (40596): C:/Windows/system32/cmd.exe exited; CPU time 20977.203125
10:56:59 (40596): 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: 558145123 bytes.
Dumping objects ->
{3835393} normal block at 0x00000279BCDA0A70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835382} normal block at 0x00000279BCDA15D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835371} normal block at 0x00000279BCDA11E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835360} normal block at 0x00000279BCDA16B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835349} normal block at 0x00000279BCDA0ED0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835318} normal block at 0x00000279BD203C80, 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) : {3835305} normal block at 0x00000279BB30D780, 8 bytes long.
 Data: <  i&#187;y   > 00 00 69 BB 79 02 00 00 
{3834077} normal block at 0x00000279BB30D960, 8 bytes long.
 Data: <p&#218;/&#187;y   > 70 DA 2F BB 79 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x00000279BB302070, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000279BB2FF2F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x00000279BB316A40, 16 bytes long.
 Data: < o1&#187;y           > 18 6F 31 BB 79 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000279BB316400, 16 bytes long.
 Data: < n1&#187;y           > F0 6E 31 BB 79 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000279BB30FB70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x00000279BB3169F0, 16 bytes long.
 Data: <&#200;n1&#187;y           > C8 6E 31 BB 79 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000279BB316630, 16 bytes long.
 Data: < n1&#187;y           > A0 6E 31 BB 79 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000279BB315EB0, 16 bytes long.
 Data: <xn1&#187;y           > 78 6E 31 BB 79 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000279BB316040, 16 bytes long.
 Data: <Pn1&#187;y           > 50 6E 31 BB 79 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000279BB311770, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x00000279BB3169A0, 16 bytes long.
 Data: <(&#184;/&#187;y           > 28 B8 2F BB 79 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000279BB310470, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x00000279BB3164A0, 16 bytes long.
 Data: < &#184;/&#187;y           > 00 B8 2F BB 79 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000279BB316950, 16 bytes long.
 Data: <&#216;&#183;/&#187;y           > D8 B7 2F BB 79 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000279BB3168B0, 16 bytes long.
 Data: <&#176;&#183;/&#187;y           > B0 B7 2F BB 79 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000279BB3163B0, 16 bytes long.
 Data: < &#183;/&#187;y           > 88 B7 2F BB 79 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000279BB315F50, 16 bytes long.
 Data: <`&#183;/&#187;y           > 60 B7 2F BB 79 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000279BB316360, 16 bytes long.
 Data: <8&#183;/&#187;y           > 38 B7 2F BB 79 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000279BB30FE10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x00000279BB3165E0, 16 bytes long.
 Data: < &#183;/&#187;y           > 10 B7 2F BB 79 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000279BB2FB710, 320 bytes long.
 Data: < e1&#187;y     0&#187;y   > E0 65 31 BB 79 02 00 00 10 FE 30 BB 79 02 00 00 
{281} normal block at 0x00000279BB316A90, 16 bytes long.
 Data: <0n1&#187;y           > 30 6E 31 BB 79 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000279BB316900, 16 bytes long.
 Data: < n1&#187;y           > 08 6E 31 BB 79 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000279BB30FB10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x00000279BB316B30, 16 bytes long.
 Data: < m1&#187;y           > E0 6D 31 BB 79 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000279BB30FBD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x00000279BB316860, 16 bytes long.
 Data: <(m1&#187;y           > 28 6D 31 BB 79 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000279BB316310, 16 bytes long.
 Data: < m1&#187;y           > 00 6D 31 BB 79 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000279BB316810, 16 bytes long.
 Data: <&#216;l1&#187;y           > D8 6C 31 BB 79 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000279BB315F00, 16 bytes long.
 Data: <&#176;l1&#187;y           > B0 6C 31 BB 79 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000279BB315C80, 16 bytes long.
 Data: < l1&#187;y           > 88 6C 31 BB 79 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000279BB316270, 16 bytes long.
 Data: <`l1&#187;y           > 60 6C 31 BB 79 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000279BB316090, 16 bytes long.
 Data: <&#176; 1&#187;y           > B0 15 31 BB 79 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000279BB3115B0, 40 bytes long.
 Data: < `1&#187;y    < &#189;y   > 90 60 31 BB 79 02 00 00 80 3C 20 BD 79 02 00 00 
{267} normal block at 0x00000279BB316220, 16 bytes long.
 Data: <@l1&#187;y           > 40 6C 31 BB 79 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000279BB3162C0, 16 bytes long.
 Data: < l1&#187;y           > 18 6C 31 BB 79 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000279BB30F810, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x00000279BB316130, 16 bytes long.
 Data: < k1&#187;y           > F0 6B 31 BB 79 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000279BB316BF0, 992 bytes long.
 Data: <0a1&#187;y     0&#187;y   > 30 61 31 BB 79 02 00 00 10 F8 30 BB 79 02 00 00 
{99} normal block at 0x00000279BB3101D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x00000279BB30DEB0, 16 bytes long.
 Data: <  1&#187;y           > 10 1A 31 BB 79 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x00000279BB311A10, 40 bytes long.
 Data: <&#176;&#222;0&#187;y   &#208; 1&#187;y   > B0 DE 30 BB 79 02 00 00 D0 01 31 BB 79 02 00 00 
{74} normal block at 0x00000279BB30DA50, 16 bytes long.
 Data: <   &#173;            > 80 EA 7F AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000279BB30DAF0, 16 bytes long.
 Data: <@  &#173;            > 40 E9 7F AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000279BB30DA00, 16 bytes long.
 Data: < W|&#173;            > F8 57 7C AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000279BB30DC30, 16 bytes long.
 Data: <&#216;W|&#173;            > D8 57 7C AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000279BB30D730, 16 bytes long.
 Data: <P |&#173;            > 50 04 7C AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000279BB30DB40, 16 bytes long.
 Data: <0 |&#173;            > 30 04 7C AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000279BB30E040, 16 bytes long.
 Data: <  |&#173;            > E0 02 7C AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000279BB30DB90, 16 bytes long.
 Data: <  |&#173;            > 10 04 7C AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000279BB30E1D0, 16 bytes long.
 Data: <p |&#173;            > 70 04 7C AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000279BB30D6E0, 16 bytes long.
 Data: < &#192;z&#173;            > 18 C0 7A AD F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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