Task 38620853

Name p38_2_A30_A33_r0_4-QUICO_ATM_OpenFF_NAGL_p38_2-1-6-RND8646_0
Workunit 31571954
Created 19 Apr 2026, 12:57:00 UTC
Sent 19 Apr 2026, 12:57:08 UTC
Report deadline 24 Apr 2026, 12:57:08 UTC
Received 20 Apr 2026, 10:26:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 594178
Run time 7 hours 16 min 38 sec
CPU time 4 hours 26 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,495.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 680.05 MB
Peak swap size 9.83 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
12:08:11 (1270920): wrapper (7.9.26016): starting
12:08:11 (1270920): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A33_0.pdb
QB_A30_A33_0.xml
QB_A30_A33.inpcrd
QB_A30_A33_input.yaml
QB_A30_A33.pdb
QB_A30_A33.prmtop
QB_A30_A33_sys.xml
run.bat
run.sh
12:08:12 (1270920): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:08:12 (1270920): 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\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:\ProgramData\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
19:24:23 (1270920): C:/Windows/system32/cmd.exe exited; CPU time 16008.453125
19:24:23 (1270920): 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: 384830511 bytes.
Dumping objects ->
{3835280} normal block at 0x000002151A3E1250, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835269} normal block at 0x000002151A3E1560, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x000002151A3E1330, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835247} normal block at 0x000002151A3E1410, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x000002151A3E14F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835205} normal block at 0x000002151A4D7780, 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) : {3835192} normal block at 0x000002151875E3A0, 8 bytes long.
 Data: <  p     > 00 00 70 18 15 02 00 00 
{3833957} normal block at 0x000002151875E710, 8 bytes long.
 Data: <&#208;&#216;t     > D0 D8 74 18 15 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000021518752170, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002151874DFB0, 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 0x0000021518768460, 16 bytes long.
 Data: <&#184;&#149;v             > B8 95 76 18 15 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021518769090, 16 bytes long.
 Data: < &#149;v             > 90 95 76 18 15 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000215187612F0, 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 0x0000021518768AA0, 16 bytes long.
 Data: <h&#149;v             > 68 95 76 18 15 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021518768A50, 16 bytes long.
 Data: <@&#149;v             > 40 95 76 18 15 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021518768DC0, 16 bytes long.
 Data: < &#149;v             > 18 95 76 18 15 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000215187691D0, 16 bytes long.
 Data: <&#240;&#148;v             > F0 94 76 18 15 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021518760390, 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 0x0000021518768C30, 16 bytes long.
 Data: < &#185;t             > 88 B9 74 18 15 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021518760AB0, 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 0x0000021518768FA0, 16 bytes long.
 Data: <`&#185;t             > 60 B9 74 18 15 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021518768A00, 16 bytes long.
 Data: <8&#185;t             > 38 B9 74 18 15 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021518768F50, 16 bytes long.
 Data: < &#185;t             > 10 B9 74 18 15 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021518768CD0, 16 bytes long.
 Data: <&#232;&#184;t             > E8 B8 74 18 15 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021518768BE0, 16 bytes long.
 Data: <&#192;&#184;t             > C0 B8 74 18 15 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000215187684B0, 16 bytes long.
 Data: < &#184;t             > 98 B8 74 18 15 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021518761650, 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 0x0000021518768960, 16 bytes long.
 Data: <p&#184;t             > 70 B8 74 18 15 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002151874B870, 320 bytes long.
 Data: <`&#137;v     P v     > 60 89 76 18 15 02 00 00 50 16 76 18 15 02 00 00 
{274} normal block at 0x0000021518768870, 16 bytes long.
 Data: <&#208;&#148;v             > D0 94 76 18 15 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021518768820, 16 bytes long.
 Data: <&#168;&#148;v             > A8 94 76 18 15 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021518761170, 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 0x0000021518768910, 16 bytes long.
 Data: < &#148;v             > 80 94 76 18 15 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021518760E70, 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 0x00000215187687D0, 16 bytes long.
 Data: <&#200;&#147;v             > C8 93 76 18 15 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000215187685F0, 16 bytes long.
 Data: <&#160;&#147;v             > A0 93 76 18 15 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021518768410, 16 bytes long.
 Data: <x&#147;v             > 78 93 76 18 15 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000215187685A0, 16 bytes long.
 Data: <P&#147;v             > 50 93 76 18 15 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000215187689B0, 16 bytes long.
 Data: <(&#147;v             > 28 93 76 18 15 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021518768730, 16 bytes long.
 Data: < &#147;v             > 00 93 76 18 15 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021518768F00, 16 bytes long.
 Data: <0 v             > 30 06 76 18 15 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021518760630, 40 bytes long.
 Data: <  v      wM     > 00 8F 76 18 15 02 00 00 80 77 4D 1A 15 02 00 00 
{260} normal block at 0x0000021518769130, 16 bytes long.
 Data: <&#224;&#146;v             > E0 92 76 18 15 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021518768780, 16 bytes long.
 Data: <&#184;&#146;v             > B8 92 76 18 15 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021518760B10, 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 0x0000021518768E60, 16 bytes long.
 Data: < &#146;v             > 90 92 76 18 15 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021518769290, 992 bytes long.
 Data: <`&#142;v       v     > 60 8E 76 18 15 02 00 00 10 0B 76 18 15 02 00 00 
{92} normal block at 0x0000021518761110, 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 0x000002151875DB30, 16 bytes long.
 Data: <&#224; v             > E0 04 76 18 15 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000215187604E0, 40 bytes long.
 Data: <0&#219;u       v     > 30 DB 75 18 15 02 00 00 10 11 76 18 15 02 00 00 
{69} normal block at 0x000002151875E2B0, 16 bytes long.
 Data: < &#234;m&#162;&#246;           > 80 EA 6D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002151875DCC0, 16 bytes long.
 Data: <@&#233;m&#162;&#246;           > 40 E9 6D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002151875E350, 16 bytes long.
 Data: <&#248;Wj&#162;&#246;           > F8 57 6A A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002151875DE50, 16 bytes long.
 Data: <&#216;Wj&#162;&#246;           > D8 57 6A A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002151875DF90, 16 bytes long.
 Data: <P j&#162;&#246;           > 50 04 6A A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002151875E6C0, 16 bytes long.
 Data: <0 j&#162;&#246;           > 30 04 6A A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002151875E440, 16 bytes long.
 Data: <&#224; j&#162;&#246;           > E0 02 6A A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002151875E210, 16 bytes long.
 Data: <  j&#162;&#246;           > 10 04 6A A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002151875E3F0, 16 bytes long.
 Data: <p j&#162;&#246;           > 70 04 6A A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002151875E4E0, 16 bytes long.
 Data: < &#192;h&#162;&#246;           > 18 C0 68 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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