Task 38622853

Name p38_2_A23_A28_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-5-6-RND7705_1
Workunit 31573501
Created 21 Apr 2026, 0:30:53 UTC
Sent 21 Apr 2026, 0:30:56 UTC
Report deadline 26 Apr 2026, 0:30:56 UTC
Received 22 Apr 2026, 4:40:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 623084
Run time 12 hours 27 min 26 sec
CPU time 12 hours 0 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,508.08 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 742.95 MB
Peak swap size 12.76 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:12:47 (53304): wrapper (7.9.26016): starting
01:12:47 (53304): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A28_0.pdb
QB_A23_A28_0.xml
QB_A23_A28.inpcrd
QB_A23_A28_input.yaml
QB_A23_A28.pdb
QB_A23_A28.prmtop
QB_A23_A28_sys.xml
run.bat
run.sh
01:12:48 (53304): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:12:48 (53304): 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
13:39:28 (53304): C:/Windows/system32/cmd.exe exited; CPU time 43226.343750
13:39:28 (53304): called boinc_finish(0)
0 bytes in 0 Free Blocks.
464 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: 661242359 bytes.
Dumping objects ->
{3835580} normal block at 0x000002586FECD220, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835569} normal block at 0x000002586FECCDC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835558} normal block at 0x000002586DDD5570, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835547} normal block at 0x000002586DDD5500, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835536} normal block at 0x000002586DDD55E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835505} normal block at 0x000002586FF17830, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835494} normal block at 0x000002586FF2E700, 104 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) : {3835491} normal block at 0x000002586DDCE2E0, 8 bytes long.
 Data: <  9nX   > 00 00 39 6E 58 02 00 00 
{3834777} normal block at 0x000002586FF2E910, 104 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834085} normal block at 0x000002586DDCDD40, 8 bytes long.
 Data: < s oX   > 90 73 F6 6F 58 02 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x000002586DDC1D80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000002586DDBF340, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x000002586DDD6B80, 16 bytes long.
 Data: < p&#221;mX           > 08 70 DD 6D 58 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000002586DDD69F0, 16 bytes long.
 Data: < o&#221;mX           > E0 6F DD 6D 58 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002586DDCFEE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x000002586DDD5E10, 16 bytes long.
 Data: <&#184;o&#221;mX           > B8 6F DD 6D 58 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002586DDD6720, 16 bytes long.
 Data: < o&#221;mX           > 90 6F DD 6D 58 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002586DDD65E0, 16 bytes long.
 Data: <ho&#221;mX           > 68 6F DD 6D 58 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002586DDD5D20, 16 bytes long.
 Data: <@o&#221;mX           > 40 6F DD 6D 58 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002586DDD5650, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x000002586DDD6540, 16 bytes long.
 Data: <  &#220;mX           > 18 06 DC 6D 58 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002586DDCFC40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x000002586DDD64F0, 16 bytes long.
 Data: <  &#220;mX           > F0 05 DC 6D 58 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002586DDD67C0, 16 bytes long.
 Data: <&#200; &#220;mX           > C8 05 DC 6D 58 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002586DDD6450, 16 bytes long.
 Data: <  &#220;mX           > A0 05 DC 6D 58 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002586DDD6400, 16 bytes long.
 Data: <x &#220;mX           > 78 05 DC 6D 58 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002586DDD6B30, 16 bytes long.
 Data: <P &#220;mX           > 50 05 DC 6D 58 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002586DDD66D0, 16 bytes long.
 Data: <( &#220;mX           > 28 05 DC 6D 58 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002586DDCFA60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x000002586DDD6310, 16 bytes long.
 Data: <  &#220;mX           > 00 05 DC 6D 58 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002586DDC0500, 320 bytes long.
 Data: < c&#221;mX   ` &#220;mX   > 10 63 DD 6D 58 02 00 00 60 FA DC 6D 58 02 00 00 
{283} normal block at 0x000002586DDD6270, 16 bytes long.
 Data: < o&#221;mX           > 20 6F DD 6D 58 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002586DDD6C20, 16 bytes long.
 Data: < n&#221;mX           > F8 6E DD 6D 58 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002586DDCFA00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x000002586DDD6680, 16 bytes long.
 Data: <&#208;n&#221;mX           > D0 6E DD 6D 58 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002586DDD0660, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x000002586DDD6180, 16 bytes long.
 Data: < n&#221;mX           > 18 6E DD 6D 58 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002586DDD6220, 16 bytes long.
 Data: < m&#221;mX           > F0 6D DD 6D 58 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002586DDD6770, 16 bytes long.
 Data: <&#200;m&#221;mX           > C8 6D DD 6D 58 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002586DDD6C70, 16 bytes long.
 Data: < m&#221;mX           > A0 6D DD 6D 58 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002586DDD6130, 16 bytes long.
 Data: <xm&#221;mX           > 78 6D DD 6D 58 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002586DDD60E0, 16 bytes long.
 Data: <Pm&#221;mX           > 50 6D DD 6D 58 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002586DDD64A0, 16 bytes long.
 Data: < X&#221;mX           > 10 58 DD 6D 58 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002586DDD5810, 40 bytes long.
 Data: < d&#221;mX   0x oX   > A0 64 DD 6D 58 02 00 00 30 78 F1 6F 58 02 00 00 
{269} normal block at 0x000002586DDD61D0, 16 bytes long.
 Data: <0m&#221;mX           > 30 6D DD 6D 58 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002586DDD5F50, 16 bytes long.
 Data: < m&#221;mX           > 08 6D DD 6D 58 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002586DDD0540, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x000002586DDD6590, 16 bytes long.
 Data: < l&#221;mX           > E0 6C DD 6D 58 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002586DDD6CE0, 992 bytes long.
 Data: < e&#221;mX   @ &#221;mX   > 90 65 DD 6D 58 02 00 00 40 05 DD 6D 58 02 00 00 
{101} normal block at 0x000002586DDD02A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x000002586DDCDCA0, 16 bytes long.
 Data: <  &#220;mX           > 80 17 DC 6D 58 02 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x000002586DDC1780, 40 bytes long.
 Data: < &#220;&#220;mX     &#221;mX   > A0 DC DC 6D 58 02 00 00 A0 02 DD 6D 58 02 00 00 
{76} normal block at 0x000002586DDCE060, 16 bytes long.
 Data: <  v             > 80 EA 76 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000002586DDCE510, 16 bytes long.
 Data: <@ v             > 40 E9 76 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002586DDCDC50, 16 bytes long.
 Data: < Ws             > F8 57 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002586DDCDAC0, 16 bytes long.
 Data: <&#216;Ws             > D8 57 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002586DDCE5B0, 16 bytes long.
 Data: <P s             > 50 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002586DDCE560, 16 bytes long.
 Data: <0 s             > 30 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002586DDCE010, 16 bytes long.
 Data: <  s             > E0 02 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002586DDCE290, 16 bytes long.
 Data: <  s             > 10 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002586DDCD8E0, 16 bytes long.
 Data: <p s             > 70 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002586DDCDBB0, 16 bytes long.
 Data: < &#192;q             > 18 C0 71 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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