Task 38600283

Name MCL1_A34_A29_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1-5-6-RND3607_0
Workunit 31555034
Created 9 Apr 2026, 1:58:07 UTC
Sent 9 Apr 2026, 1:58:22 UTC
Report deadline 14 Apr 2026, 1:58:22 UTC
Received 9 Apr 2026, 6:34:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 181245
Run time 3 hours 58 min 2 sec
CPU time 3 hours 54 min 7 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 478.95 MB
Peak swap size 9.68 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
04:37:20 (286760): wrapper (7.9.26016): starting
04:37:20 (286760): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A29_0.pdb
QB_A34_A29_0.xml
QB_A34_A29.inpcrd
QB_A34_A29_input.yaml
QB_A34_A29.pdb
QB_A34_A29.prmtop
QB_A34_A29_sys.xml
run.bat
run.sh
04:37:21 (286760): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:37:21 (286760): 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
08:33:54 (286760): C:/Windows/system32/cmd.exe exited; CPU time 14047.187500
08:33:54 (286760): 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: 312025897 bytes.
Dumping objects ->
{3835592} normal block at 0x00000183128764C0, 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 0x000001831532B250, 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 0x000001831532ADD0, 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 0x000001831532B1F0, 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 0x000001831532AF50, 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 0x0000018312876920, 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 0x00000183128590A0, 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 0x0000018312871830, 8 bytes long.
 Data: <  &#132;     > 00 00 84 12 83 01 00 00 
{3834727} normal block at 0x0000018312859220, 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 0x0000018312871650, 8 bytes long.
 Data: < &#163;&#133;     > 80 A3 85 12 83 01 00 00 
..\zip\boinc_zip.cpp(122) : {330} normal block at 0x0000018312876D40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{315} normal block at 0x0000018312873CE0, 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 0x00000183128715B0, 16 bytes long.
 Data: <&#216; &#135;             > D8 7F 87 12 83 01 00 00 00 00 00 00 00 00 00 00 
{313} normal block at 0x0000018312871420, 16 bytes long.
 Data: <&#176; &#135;             > B0 7F 87 12 83 01 00 00 00 00 00 00 00 00 00 00 
{312} normal block at 0x000001831286F4F0, 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 0x0000018312871560, 16 bytes long.
 Data: <  &#135;             > 88 7F 87 12 83 01 00 00 00 00 00 00 00 00 00 00 
{310} normal block at 0x0000018312871330, 16 bytes long.
 Data: <` &#135;             > 60 7F 87 12 83 01 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x0000018312870DE0, 16 bytes long.
 Data: <8 &#135;             > 38 7F 87 12 83 01 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x0000018312870D90, 16 bytes long.
 Data: <  &#135;             > 10 7F 87 12 83 01 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x0000018312876610, 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 0x0000018312870CF0, 16 bytes long.
 Data: <&#168;!&#135;             > A8 21 87 12 83 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000018312870270, 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 0x0000018312870FC0, 16 bytes long.
 Data: < !&#135;             > 80 21 87 12 83 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000183128712E0, 16 bytes long.
 Data: <X!&#135;             > 58 21 87 12 83 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000018312870F70, 16 bytes long.
 Data: <0!&#135;             > 30 21 87 12 83 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000183128716A0, 16 bytes long.
 Data: < !&#135;             > 08 21 87 12 83 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000183128711F0, 16 bytes long.
 Data: <&#224; &#135;             > E0 20 87 12 83 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000018312871380, 16 bytes long.
 Data: <&#184; &#135;             > B8 20 87 12 83 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000183128700F0, 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 0x0000018312870C50, 16 bytes long.
 Data: <  &#135;             > 90 20 87 12 83 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000018312872090, 320 bytes long.
 Data: <P &#135;     &#240; &#135;     > 50 0C 87 12 83 01 00 00 F0 00 87 12 83 01 00 00 
{294} normal block at 0x00000183128711A0, 16 bytes long.
 Data: <&#240;~&#135;             > F0 7E 87 12 83 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018312871150, 16 bytes long.
 Data: <&#200;~&#135;             > C8 7E 87 12 83 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018312870090, 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 0x0000018312870C00, 16 bytes long.
 Data: <&#160;~&#135;             > A0 7E 87 12 83 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001831286FFD0, 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 0x0000018312871A10, 16 bytes long.
 Data: <&#232;}&#135;             > E8 7D 87 12 83 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018312871240, 16 bytes long.
 Data: <&#192;}&#135;             > C0 7D 87 12 83 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018312870E80, 16 bytes long.
 Data: < }&#135;             > 98 7D 87 12 83 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018312871100, 16 bytes long.
 Data: <p}&#135;             > 70 7D 87 12 83 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000183128713D0, 16 bytes long.
 Data: <H}&#135;             > 48 7D 87 12 83 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018312871060, 16 bytes long.
 Data: < }&#135;             > 20 7D 87 12 83 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018312870F20, 16 bytes long.
 Data: <&#160;e&#135;             > A0 65 87 12 83 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000183128765A0, 40 bytes long.
 Data: <  &#135;      i&#135;     > 20 0F 87 12 83 01 00 00 20 69 87 12 83 01 00 00 
{280} normal block at 0x00000183128717E0, 16 bytes long.
 Data: < }&#135;             > 00 7D 87 12 83 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018312871790, 16 bytes long.
 Data: <&#216;|&#135;             > D8 7C 87 12 83 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001831286FF70, 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 0x0000018312870CA0, 16 bytes long.
 Data: <&#176;|&#135;             > B0 7C 87 12 83 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018312877CB0, 992 bytes long.
 Data: <&#160; &#135;     p &#134;     > A0 0C 87 12 83 01 00 00 70 FF 86 12 83 01 00 00 
{112} normal block at 0x0000018312870330, 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 0x00000183128718D0, 16 bytes long.
 Data: < j&#135;             > 00 6A 87 12 83 01 00 00 00 00 00 00 00 00 00 00 
{110} normal block at 0x0000018312876A00, 40 bytes long.
 Data: <&#208; &#135;     0 &#135;     > D0 18 87 12 83 01 00 00 30 03 87 12 83 01 00 00 
{89} normal block at 0x0000018312870B10, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 00 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000018312871290, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 00 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000018312871470, 16 bytes long.
 Data: <&#248;W&#253; &#247;           > F8 57 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000018312870AC0, 16 bytes long.
 Data: <&#216;W&#253; &#247;           > D8 57 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x00000183128636B0, 16 bytes long.
 Data: <P &#253; &#247;           > 50 04 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000018312863660, 16 bytes long.
 Data: <0 &#253; &#247;           > 30 04 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x00000183128641A0, 16 bytes long.
 Data: <&#224; &#253; &#247;           > E0 02 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x00000183128645B0, 16 bytes long.
 Data: <  &#253; &#247;           > 10 04 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x0000018312864150, 16 bytes long.
 Data: <p &#253; &#247;           > 70 04 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x0000018312864560, 16 bytes long.
 Data: < &#192;&#251; &#247;           > 18 C0 FB 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra