Task 38640515

Name shp2_A21_A06_r0_1-QUICO_ATM_GAFF2_NAGL_shp2-3-6-RND5997_0
Workunit 31587860
Created 1 May 2026, 15:39:41 UTC
Sent 1 May 2026, 15:39:46 UTC
Report deadline 6 May 2026, 15:39:46 UTC
Received 1 May 2026, 23:24:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 561721
Run time 7 hours 44 min 51 sec
CPU time 8 hours 3 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,148.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 917.10 MB
Peak swap size 17.83 GB
Peak disk usage 3.23 GB

Stderr output

<core_client_version>7.16.20</core_client_version>
<![CDATA[
<stderr_txt>
17:42:44 (14764): wrapper (7.9.26016): starting
17:42:44 (14764): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A06_0.pdb
QB_A21_A06_0.xml
QB_A21_A06.inpcrd
QB_A21_A06_input.yaml
QB_A21_A06.pdb
QB_A21_A06.prmtop
QB_A21_A06_sys.xml
run.bat
run.sh
17:42:47 (14764): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:42:47 (14764): 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\9\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\9\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
01:22:40 (14764): C:/Windows/system32/cmd.exe exited; CPU time 29005.671875
01:22:40 (14764): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 465437369 bytes.
Dumping objects ->
{3835628} normal block at 0x0000023836489FA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835617} normal block at 0x0000023836489670, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835606} normal block at 0x0000023836489EC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835595} normal block at 0x0000023836489520, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835584} normal block at 0x000002383648A010, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835553} normal block at 0x00000238381E7C80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x00000238381FEB80, 102 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) : {3835539} normal block at 0x0000023836458FE0, 8 bytes long.
 Data: <  968   > 00 00 39 36 38 02 00 00 
{3834719} normal block at 0x00000238381FEEF0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x00000238364597B0, 8 bytes long.
 Data: <p&#231; 88   > 70 E7 0F 38 38 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002383645F3A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002383644AB30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000023836465D60, 16 bytes long.
 Data: <HpF68           > 48 70 46 36 38 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000023836466940, 16 bytes long.
 Data: < pF68           > 20 70 46 36 38 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002383645E760, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000023836466850, 16 bytes long.
 Data: <&#248;oF68           > F8 6F 46 36 38 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000238364666C0, 16 bytes long.
 Data: <&#208;oF68           > D0 6F 46 36 38 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023836466210, 16 bytes long.
 Data: <&#168;oF68           > A8 6F 46 36 38 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000238364665D0, 16 bytes long.
 Data: < oF68           > 80 6F 46 36 38 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002383645FA50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000023836466620, 16 bytes long.
 Data: <&#168;]D68           > A8 5D 44 36 38 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002383645DEC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000023836466AD0, 16 bytes long.
 Data: < ]D68           > 80 5D 44 36 38 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000238364660D0, 16 bytes long.
 Data: <X]D68           > 58 5D 44 36 38 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000238364661C0, 16 bytes long.
 Data: <0]D68           > 30 5D 44 36 38 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023836466530, 16 bytes long.
 Data: < ]D68           > 08 5D 44 36 38 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000238364663F0, 16 bytes long.
 Data: <&#224;\D68           > E0 5C 44 36 38 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023836465FE0, 16 bytes long.
 Data: <&#184;\D68           > B8 5C 44 36 38 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002383645E280, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000023836466580, 16 bytes long.
 Data: < \D68           > 90 5C 44 36 38 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023836445C90, 320 bytes long.
 Data: < eF68    &#226;E68   > 80 65 46 36 38 02 00 00 80 E2 45 36 38 02 00 00 
{279} normal block at 0x0000023836465F40, 16 bytes long.
 Data: <`oF68           > 60 6F 46 36 38 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000238364663A0, 16 bytes long.
 Data: <8oF68           > 38 6F 46 36 38 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002383645E5E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000023836466080, 16 bytes long.
 Data: < oF68           > 10 6F 46 36 38 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002383645EA60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x00000238364664E0, 16 bytes long.
 Data: <XnF68           > 58 6E 46 36 38 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023836466760, 16 bytes long.
 Data: <0nF68           > 30 6E 46 36 38 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023836465EF0, 16 bytes long.
 Data: < nF68           > 08 6E 46 36 38 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023836466260, 16 bytes long.
 Data: <&#224;mF68           > E0 6D 46 36 38 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000238364668F0, 16 bytes long.
 Data: <&#184;mF68           > B8 6D 46 36 38 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023836466BC0, 16 bytes long.
 Data: < mF68           > 90 6D 46 36 38 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023836466800, 16 bytes long.
 Data: <&#224;&#249;E68           > E0 F9 45 36 38 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002383645F9E0, 40 bytes long.
 Data: < hF68    | 88   > 00 68 46 36 38 02 00 00 80 7C 1E 38 38 02 00 00 
{265} normal block at 0x0000023836465E50, 16 bytes long.
 Data: <pmF68           > 70 6D 46 36 38 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023836465E00, 16 bytes long.
 Data: <HmF68           > 48 6D 46 36 38 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002383645EBE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000023836466C10, 16 bytes long.
 Data: < mF68           > 20 6D 46 36 38 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023836466D20, 992 bytes long.
 Data: < lF68   &#224;&#235;E68   > 10 6C 46 36 38 02 00 00 E0 EB 45 36 38 02 00 00 
{97} normal block at 0x000002383645DD40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000023836459990, 16 bytes long.
 Data: < &#248;E68           > 90 F8 45 36 38 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000002383645F890, 40 bytes long.
 Data: <  E68   @&#221;E68   > 90 99 45 36 38 02 00 00 40 DD 45 36 38 02 00 00 
{74} normal block at 0x00000238364599E0, 16 bytes long.
 Data: < &#234;&#150;&#139;&#246;           > 80 EA 96 8B F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000023836459F30, 16 bytes long.
 Data: <@&#233;&#150;&#139;&#246;           > 40 E9 96 8B F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000023836459350, 16 bytes long.
 Data: <&#248;W&#147;&#139;&#246;           > F8 57 93 8B F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000023836459760, 16 bytes long.
 Data: <&#216;W&#147;&#139;&#246;           > D8 57 93 8B F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000023836459210, 16 bytes long.
 Data: <P &#147;&#139;&#246;           > 50 04 93 8B F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000238364596C0, 16 bytes long.
 Data: <0 &#147;&#139;&#246;           > 30 04 93 8B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023836459A80, 16 bytes long.
 Data: <&#224; &#147;&#139;&#246;           > E0 02 93 8B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023836459670, 16 bytes long.
 Data: <  &#147;&#139;&#246;           > 10 04 93 8B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000238364598F0, 16 bytes long.
 Data: <p &#147;&#139;&#246;           > 70 04 93 8B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023836459300, 16 bytes long.
 Data: < &#192;&#145;&#139;&#246;           > 18 C0 91 8B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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