Task 38600934

Name MCL1_A16_A04_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1-3-6-RND8240_0
Workunit 31555582
Created 9 Apr 2026, 8:36:16 UTC
Sent 9 Apr 2026, 8:36:20 UTC
Report deadline 14 Apr 2026, 8:36:20 UTC
Received 9 Apr 2026, 12:57:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 181245
Run time 4 hours 15 min 23 sec
CPU time 4 hours 2 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,337.03 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 473.21 MB
Peak swap size 9.67 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:43:58 (293216): wrapper (7.9.26016): starting
10:43:58 (293216): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A04_0.pdb
QB_A16_A04_0.xml
QB_A16_A04.inpcrd
QB_A16_A04_input.yaml
QB_A16_A04.pdb
QB_A16_A04.prmtop
QB_A16_A04_sys.xml
run.bat
run.sh
10:43:59 (293216): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:43:59 (293216): 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\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:\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
14:56:56 (293216): C:/Windows/system32/cmd.exe exited; CPU time 14573.000000
14:56:56 (293216): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 340421509 bytes.
Dumping objects ->
{3835592} normal block at 0x0000022B0F126450, 48 bytes long.
 Data: <PATH=C:\BOINC\sl> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835581} normal block at 0x0000022B11B4A170, 32 bytes long.
 Data: <HOME=C:\BOINC\sl> 48 4F 4D 45 3D 43 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835570} normal block at 0x0000022B11B496F0, 32 bytes long.
 Data: <TMP=C:\BOINC\slo> 54 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835559} normal block at 0x0000022B11B4A1D0, 32 bytes long.
 Data: <TEMP=C:\BOINC\sl> 54 45 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835548} normal block at 0x0000022B11B4A350, 32 bytes long.
 Data: <TMPDIR=C:\BOINC\> 54 4D 50 44 49 52 3D 43 3A 5C 42 4F 49 4E 43 5C 
{3835517} normal block at 0x0000022B0F126840, 48 bytes long.
 Data: <PATH=C:\BOINC\sl> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835506} normal block at 0x0000022B0F1092E0, 125 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) : {3835503} normal block at 0x0000022B0F1216A0, 8 bytes long.
 Data: <  ' +   > 00 00 27 0F 2B 02 00 00 
{3834727} normal block at 0x0000022B0F1090A0, 125 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833997} normal block at 0x0000022B0F120DE0, 8 bytes long.
 Data: < &#163;  +   > 80 A3 10 0F 2B 02 00 00 
..\zip\boinc_zip.cpp(122) : {330} normal block at 0x0000022B0F126D40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{315} normal block at 0x0000022B0F123080, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{314} normal block at 0x0000022B0F1218D0, 16 bytes long.
 Data: <&#216;   +           > D8 7F 12 0F 2B 02 00 00 00 00 00 00 00 00 00 00 
{313} normal block at 0x0000022B0F121880, 16 bytes long.
 Data: <&#176;   +           > B0 7F 12 0F 2B 02 00 00 00 00 00 00 00 00 00 00 
{312} normal block at 0x0000022B0F11FA30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{311} normal block at 0x0000022B0F1215B0, 16 bytes long.
 Data: <    +           > 88 7F 12 0F 2B 02 00 00 00 00 00 00 00 00 00 00 
{310} normal block at 0x0000022B0F121510, 16 bytes long.
 Data: <`   +           > 60 7F 12 0F 2B 02 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x0000022B0F1216F0, 16 bytes long.
 Data: <8   +           > 38 7F 12 0F 2B 02 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x0000022B0F120ED0, 16 bytes long.
 Data: <    +           > 10 7F 12 0F 2B 02 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x0000022B0F126370, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{306} normal block at 0x0000022B0F1213D0, 16 bytes long.
 Data: <&#168;!  +           > A8 21 12 0F 2B 02 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000022B0F120330, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{304} normal block at 0x0000022B0F121470, 16 bytes long.
 Data: < !  +           > 80 21 12 0F 2B 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000022B0F121830, 16 bytes long.
 Data: <X!  +           > 58 21 12 0F 2B 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000022B0F121A10, 16 bytes long.
 Data: <0!  +           > 30 21 12 0F 2B 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000022B0F121150, 16 bytes long.
 Data: < !  +           > 08 21 12 0F 2B 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000022B0F120C00, 16 bytes long.
 Data: <&#224;   +           > E0 20 12 0F 2B 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000022B0F120B10, 16 bytes long.
 Data: <&#184;   +           > B8 20 12 0F 2B 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000022B0F11FC10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{296} normal block at 0x0000022B0F121330, 16 bytes long.
 Data: <    +           > 90 20 12 0F 2B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022B0F122090, 320 bytes long.
 Data: <0   +    &#252;  +   > 30 13 12 0F 2B 02 00 00 10 FC 11 0F 2B 02 00 00 
{294} normal block at 0x0000022B0F121420, 16 bytes long.
 Data: <&#240;~  +           > F0 7E 12 0F 2B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022B0F120C50, 16 bytes long.
 Data: <&#200;~  +           > C8 7E 12 0F 2B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022B0F11F790, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{291} normal block at 0x0000022B0F120D90, 16 bytes long.
 Data: <&#160;~  +           > A0 7E 12 0F 2B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022B0F11F6D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{289} normal block at 0x0000022B0F120BB0, 16 bytes long.
 Data: <&#232;}  +           > E8 7D 12 0F 2B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022B0F121380, 16 bytes long.
 Data: <&#192;}  +           > C0 7D 12 0F 2B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022B0F1217E0, 16 bytes long.
 Data: < }  +           > 98 7D 12 0F 2B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022B0F120CF0, 16 bytes long.
 Data: <p}  +           > 70 7D 12 0F 2B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022B0F121240, 16 bytes long.
 Data: <H}  +           > 48 7D 12 0F 2B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022B0F120E80, 16 bytes long.
 Data: < }  +           > 20 7D 12 0F 2B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022B0F120FC0, 16 bytes long.
 Data: <&#240;f  +           > F0 66 12 0F 2B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022B0F1266F0, 40 bytes long.
 Data: <&#192;   +   @h  +   > C0 0F 12 0F 2B 02 00 00 40 68 12 0F 2B 02 00 00 
{280} normal block at 0x0000022B0F120AC0, 16 bytes long.
 Data: < }  +           > 00 7D 12 0F 2B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022B0F120B60, 16 bytes long.
 Data: <&#216;|  +           > D8 7C 12 0F 2B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022B0F120030, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{277} normal block at 0x0000022B0F121790, 16 bytes long.
 Data: <&#176;|  +           > B0 7C 12 0F 2B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022B0F127CB0, 992 bytes long.
 Data: <    +   0   +   > 90 17 12 0F 2B 02 00 00 30 00 12 0F 2B 02 00 00 
{112} normal block at 0x0000022B0F11F9D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{111} normal block at 0x0000022B0F121290, 16 bytes long.
 Data: < i  +           > 20 69 12 0F 2B 02 00 00 00 00 00 00 00 00 00 00 
{110} normal block at 0x0000022B0F126920, 40 bytes long.
 Data: <    +   &#208;&#249;  +   > 90 12 12 0F 2B 02 00 00 D0 F9 11 0F 2B 02 00 00 
{89} normal block at 0x0000022B0F121010, 16 bytes long.
 Data: < &#234;m&#151;&#246;           > 80 EA 6D 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000022B0F120F20, 16 bytes long.
 Data: <@&#233;m&#151;&#246;           > 40 E9 6D 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000022B0F1214C0, 16 bytes long.
 Data: <&#248;Wj&#151;&#246;           > F8 57 6A 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000022B0F1210B0, 16 bytes long.
 Data: <&#216;Wj&#151;&#246;           > D8 57 6A 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000022B0F114420, 16 bytes long.
 Data: <P j&#151;&#246;           > 50 04 6A 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000022B0F114380, 16 bytes long.
 Data: <0 j&#151;&#246;           > 30 04 6A 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x0000022B0F114330, 16 bytes long.
 Data: <&#224; j&#151;&#246;           > E0 02 6A 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x0000022B0F1142E0, 16 bytes long.
 Data: <  j&#151;&#246;           > 10 04 6A 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x0000022B0F114240, 16 bytes long.
 Data: <p j&#151;&#246;           > 70 04 6A 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x0000022B0F1141F0, 16 bytes long.
 Data: < &#192;h&#151;&#246;           > 18 C0 68 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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