Task 38623572

Name p38_A27_A09_r0_3-QUICO_ATM_OpenFF_p38-4-6-RND1216_2
Workunit 31565369
Created 21 Apr 2026, 16:34:37 UTC
Sent 21 Apr 2026, 16:34:43 UTC
Report deadline 26 Apr 2026, 16:34:43 UTC
Received 22 Apr 2026, 3:25:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648619
Run time 5 hours 13 min 18 sec
CPU time 5 hours 13 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,555.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 656.53 MB
Peak swap size 10.00 GB
Peak disk usage 3.49 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
00:15:23 (17272): wrapper (7.9.26016): starting
00:15:23 (17272): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A09_0.pdb
QB_A27_A09_0.xml
QB_A27_A09.inpcrd
QB_A27_A09_input.yaml
QB_A27_A09.pdb
QB_A27_A09.prmtop
QB_A27_A09_sys.xml
run.bat
run.sh
00:15:24 (17272): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:15:24 (17272): 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 'X:\BOINC_Data\02_9002\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 'X:\BOINC_Data\02_9002\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
05:24:26 (17272): C:/Windows/system32/cmd.exe exited; CPU time 18798.500000
05:24:26 (17272): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 316125975 bytes.
Dumping objects ->
{3835650} normal block at 0x000001E1D0CB5900, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835639} normal block at 0x000001E1D0CB5580, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835628} normal block at 0x000001E1CEEE5480, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835617} normal block at 0x000001E1CEEE53A0, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835606} normal block at 0x000001E1CEEE5170, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835575} normal block at 0x000001E1D0C277B0, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835564} normal block at 0x000001E1D0C38D10, 195 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) : {3835561} normal block at 0x000001E1CEEDAC70, 8 bytes long.
 Data: <  &#229;&#206;&#225;   > 00 00 E5 CE E1 01 00 00 
{3834735} normal block at 0x000001E1D0C39810, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001E1CEEDB3F0, 8 bytes long.
 Data: < &#220;&#236;&#206;&#225;   > 10 DC EC CE E1 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001E1CEED1140, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E1CEED2450, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001E1CEEE6080, 16 bytes long.
 Data: <&#248;o&#238;&#206;&#225;           > F8 6F EE CE E1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E1CEEE6030, 16 bytes long.
 Data: <&#208;o&#238;&#206;&#225;           > D0 6F EE CE E1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E1CEEE0880, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001E1CEEE69E0, 16 bytes long.
 Data: <&#168;o&#238;&#206;&#225;           > A8 6F EE CE E1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E1CEEE5FE0, 16 bytes long.
 Data: < o&#238;&#206;&#225;           > 80 6F EE CE E1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E1CEEE68A0, 16 bytes long.
 Data: <Xo&#238;&#206;&#225;           > 58 6F EE CE E1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E1CEEE6940, 16 bytes long.
 Data: <0o&#238;&#206;&#225;           > 30 6F EE CE E1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E1CEEE54F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001E1CEEE63F0, 16 bytes long.
 Data: <( &#237;&#206;&#225;           > 28 03 ED CE E1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E1CEEE0100, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001E1CEEE6AD0, 16 bytes long.
 Data: <  &#237;&#206;&#225;           > 00 03 ED CE E1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E1CEEE63A0, 16 bytes long.
 Data: <&#216; &#237;&#206;&#225;           > D8 02 ED CE E1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E1CEEE6760, 16 bytes long.
 Data: <&#176; &#237;&#206;&#225;           > B0 02 ED CE E1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E1CEEE66C0, 16 bytes long.
 Data: <  &#237;&#206;&#225;           > 88 02 ED CE E1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E1CEEE6B70, 16 bytes long.
 Data: <` &#237;&#206;&#225;           > 60 02 ED CE E1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E1CEEE6350, 16 bytes long.
 Data: <8 &#237;&#206;&#225;           > 38 02 ED CE E1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E1CEEE0280, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001E1CEEE6300, 16 bytes long.
 Data: <  &#237;&#206;&#225;           > 10 02 ED CE E1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E1CEED0210, 320 bytes long.
 Data: < c&#238;&#206;&#225;     &#238;&#206;&#225;   > 00 63 EE CE E1 01 00 00 80 02 EE CE E1 01 00 00 
{274} normal block at 0x000001E1CEEE62B0, 16 bytes long.
 Data: < o&#238;&#206;&#225;           > 10 6F EE CE E1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E1CEEE6170, 16 bytes long.
 Data: <&#232;n&#238;&#206;&#225;           > E8 6E EE CE E1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E1CEEE03A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001E1CEEE5F90, 16 bytes long.
 Data: <&#192;n&#238;&#206;&#225;           > C0 6E EE CE E1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E1CEEDF9E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001E1CEEE60D0, 16 bytes long.
 Data: < n&#238;&#206;&#225;           > 08 6E EE CE E1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E1CEEE5F40, 16 bytes long.
 Data: <&#224;m&#238;&#206;&#225;           > E0 6D EE CE E1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E1CEEE6670, 16 bytes long.
 Data: <&#184;m&#238;&#206;&#225;           > B8 6D EE CE E1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E1CEEE5EF0, 16 bytes long.
 Data: < m&#238;&#206;&#225;           > 90 6D EE CE E1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E1CEEE6210, 16 bytes long.
 Data: <hm&#238;&#206;&#225;           > 68 6D EE CE E1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E1CEEE6580, 16 bytes long.
 Data: <@m&#238;&#206;&#225;           > 40 6D EE CE E1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E1CEEE6850, 16 bytes long.
 Data: <PR&#238;&#206;&#225;           > 50 52 EE CE E1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E1CEEE5250, 40 bytes long.
 Data: <Ph&#238;&#206;&#225;   &#176;w&#194;&#208;&#225;   > 50 68 EE CE E1 01 00 00 B0 77 C2 D0 E1 01 00 00 
{260} normal block at 0x000001E1CEEE6260, 16 bytes long.
 Data: < m&#238;&#206;&#225;           > 20 6D EE CE E1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E1CEEE6620, 16 bytes long.
 Data: <&#248;l&#238;&#206;&#225;           > F8 6C EE CE E1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E1CEEE0700, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001E1CEEE6530, 16 bytes long.
 Data: <&#208;l&#238;&#206;&#225;           > D0 6C EE CE E1 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E1CEEE6CD0, 992 bytes long.
 Data: <0e&#238;&#206;&#225;     &#238;&#206;&#225;   > 30 65 EE CE E1 01 00 00 00 07 EE CE E1 01 00 00 
{92} normal block at 0x000001E1CEEDFF80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001E1CEEDAA40, 16 bytes long.
 Data: <&#224;&#215;&#236;&#206;&#225;           > E0 D7 EC CE E1 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001E1CEECD7E0, 40 bytes long.
 Data: <@&#170;&#237;&#206;&#225;    &#255;&#237;&#206;&#225;   > 40 AA ED CE E1 01 00 00 80 FF ED CE E1 01 00 00 
{69} normal block at 0x000001E1CEEDAFE0, 16 bytes long.
 Data: < &#234;&#160;&#133;&#247;           > 80 EA A0 85 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E1CEEDB300, 16 bytes long.
 Data: <@&#233;&#160;&#133;&#247;           > 40 E9 A0 85 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E1CEEDB530, 16 bytes long.
 Data: <&#248;W &#133;&#247;           > F8 57 9D 85 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E1CEEDAF90, 16 bytes long.
 Data: <&#216;W &#133;&#247;           > D8 57 9D 85 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E1CEEDB850, 16 bytes long.
 Data: <P  &#133;&#247;           > 50 04 9D 85 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E1CEEDADB0, 16 bytes long.
 Data: <0  &#133;&#247;           > 30 04 9D 85 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E1CEEDAAE0, 16 bytes long.
 Data: <&#224;  &#133;&#247;           > E0 02 9D 85 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E1CEEDAF40, 16 bytes long.
 Data: <   &#133;&#247;           > 10 04 9D 85 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E1CEEDB120, 16 bytes long.
 Data: <p  &#133;&#247;           > 70 04 9D 85 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E1CEEDACC0, 16 bytes long.
 Data: < &#192;&#155;&#133;&#247;           > 18 C0 9B 85 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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