Task 38624504

Name p38_2_A15_A03_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-5-6-RND7536_0
Workunit 31574871
Created 23 Apr 2026, 2:34:34 UTC
Sent 23 Apr 2026, 2:34:37 UTC
Report deadline 28 Apr 2026, 2:34:37 UTC
Received 23 Apr 2026, 8:17:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 616003
Run time 4 hours 17 min 30 sec
CPU time 4 hours 12 min 34 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 19,822.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 734.99 MB
Peak swap size 5.38 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:52:27 (4464): wrapper (7.9.26016): starting
05:52:27 (4464): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A03_0.pdb
QB_A15_A03_0.xml
QB_A15_A03.inpcrd
QB_A15_A03_input.yaml
QB_A15_A03.pdb
QB_A15_A03.prmtop
QB_A15_A03_sys.xml
run.bat
run.sh
05:52:28 (4464): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:52:28 (4464): 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 'E:\Boinc\Data\slots\12\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 'E:\Boinc\Data\slots\12\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
10:15:56 (4464): C:/Windows/system32/cmd.exe exited; CPU time 15154.375000
10:15:56 (4464): called boinc_finish(0)
0 bytes in 0 Free Blocks.
686 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: 268651875 bytes.
Dumping objects ->
{3835549} normal block at 0x0000013A082052A0, 48 bytes long.
 Data: <PATH=E:\Boinc\Da> 50 41 54 48 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835538} normal block at 0x0000013A09FB7AD0, 32 bytes long.
 Data: <HOME=E:\Boinc\Da> 48 4F 4D 45 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835527} normal block at 0x0000013A09FB7A70, 32 bytes long.
 Data: <TMP=E:\Boinc\Dat> 54 4D 50 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61 74 
{3835516} normal block at 0x0000013A09FB7DD0, 32 bytes long.
 Data: <TEMP=E:\Boinc\Da> 54 45 4D 50 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835505} normal block at 0x0000013A09FB7830, 32 bytes long.
 Data: <TMPDIR=E:\Boinc\> 54 4D 50 44 49 52 3D 45 3A 5C 42 6F 69 6E 63 5C 
{3835474} normal block at 0x0000013A082051C0, 48 bytes long.
 Data: <PATH=E:\Boinc\Da> 50 41 54 48 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835463} normal block at 0x0000013A081F0FC0, 255 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) : {3835460} normal block at 0x0000013A081FD9C0, 8 bytes long.
 Data: <  f :   > 00 00 66 08 3A 01 00 00 
{3834710} normal block at 0x0000013A081F0C00, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000013A081FE0A0, 8 bytes long.
 Data: <0I&#252;	:   > 30 49 FC 09 3A 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000013A081F0D40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000013A081F2AB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000013A08205ED0, 16 bytes long.
 Data: <Xo  :           > 58 6F 20 08 3A 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000013A08205E80, 16 bytes long.
 Data: <0o  :           > 30 6F 20 08 3A 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000013A08200620, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000013A08205C00, 16 bytes long.
 Data: < o  :           > 08 6F 20 08 3A 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000013A082069C0, 16 bytes long.
 Data: <&#224;n  :           > E0 6E 20 08 3A 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000013A08206970, 16 bytes long.
 Data: <&#184;n  :           > B8 6E 20 08 3A 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000013A08206100, 16 bytes long.
 Data: < n  :           > 90 6E 20 08 3A 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000013A08204C80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000013A082060B0, 16 bytes long.
 Data: <&#232;&#245;  :           > E8 F5 1E 08 3A 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000013A082003E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000013A08206920, 16 bytes long.
 Data: <&#192;&#245;  :           > C0 F5 1E 08 3A 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000013A08206330, 16 bytes long.
 Data: < &#245;  :           > 98 F5 1E 08 3A 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000013A08206880, 16 bytes long.
 Data: <p&#245;  :           > 70 F5 1E 08 3A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000013A082065B0, 16 bytes long.
 Data: <H&#245;  :           > 48 F5 1E 08 3A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000013A08206060, 16 bytes long.
 Data: < &#245;  :           > 20 F5 1E 08 3A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000013A08206830, 16 bytes long.
 Data: <&#248;&#244;  :           > F8 F4 1E 08 3A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000013A081FFF60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000013A08206740, 16 bytes long.
 Data: <&#208;&#244;  :           > D0 F4 1E 08 3A 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000013A081EF4D0, 320 bytes long.
 Data: <@g  :   `&#255;  :   > 40 67 20 08 3A 01 00 00 60 FF 1F 08 3A 01 00 00 
{277} normal block at 0x0000013A08206600, 16 bytes long.
 Data: <pn  :           > 70 6E 20 08 3A 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000013A08206560, 16 bytes long.
 Data: <Hn  :           > 48 6E 20 08 3A 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000013A08200080, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000013A08205E30, 16 bytes long.
 Data: < n  :           > 20 6E 20 08 3A 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000013A08200200, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000013A082067E0, 16 bytes long.
 Data: <hm  :           > 68 6D 20 08 3A 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000013A08206790, 16 bytes long.
 Data: <@m  :           > 40 6D 20 08 3A 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000013A082061A0, 16 bytes long.
 Data: < m  :           > 18 6D 20 08 3A 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000013A08206240, 16 bytes long.
 Data: <&#240;l  :           > F0 6C 20 08 3A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000013A082062E0, 16 bytes long.
 Data: <&#200;l  :           > C8 6C 20 08 3A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000013A08205C50, 16 bytes long.
 Data: <&#160;l  :           > A0 6C 20 08 3A 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000013A08205DE0, 16 bytes long.
 Data: < S  :           > 80 53 20 08 3A 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000013A08205380, 40 bytes long.
 Data: <&#224;]  :   &#192;Q  :   > E0 5D 20 08 3A 01 00 00 C0 51 20 08 3A 01 00 00 
{263} normal block at 0x0000013A08205D90, 16 bytes long.
 Data: < l  :           > 80 6C 20 08 3A 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000013A08205CA0, 16 bytes long.
 Data: <Xl  :           > 58 6C 20 08 3A 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000013A081FFA20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000013A08205CF0, 16 bytes long.
 Data: <0l  :           > 30 6C 20 08 3A 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000013A08206C30, 992 bytes long.
 Data: <&#240;\  :    &#250;  :   > F0 5C 20 08 3A 01 00 00 20 FA 1F 08 3A 01 00 00 
{95} normal block at 0x0000013A081FF9C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000013A081FE500, 16 bytes long.
 Data: <&#240;&#213;  :           > F0 D5 1E 08 3A 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000013A081ED5F0, 40 bytes long.
 Data: < &#229;  :   &#192;&#249;  :   > 00 E5 1F 08 3A 01 00 00 C0 F9 1F 08 3A 01 00 00 
{72} normal block at 0x0000013A081FE2D0, 16 bytes long.
 Data: < &#234;$ &#247;           > 80 EA 24 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000013A081FE460, 16 bytes long.
 Data: <@&#233;$ &#247;           > 40 E9 24 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000013A081FE050, 16 bytes long.
 Data: <&#248;W! &#247;           > F8 57 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000013A081FE230, 16 bytes long.
 Data: <&#216;W! &#247;           > D8 57 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000013A081FD970, 16 bytes long.
 Data: <P ! &#247;           > 50 04 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000013A081FD920, 16 bytes long.
 Data: <0 ! &#247;           > 30 04 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000013A081FD880, 16 bytes long.
 Data: <&#224; ! &#247;           > E0 02 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000013A081FE000, 16 bytes long.
 Data: <  ! &#247;           > 10 04 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000013A081FD830, 16 bytes long.
 Data: <p ! &#247;           > 70 04 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000013A081FDB00, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 1F 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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