Task 38634738

Name cdk8_A08_A17_r0_4-QUICO_ATM_GAFF2_NAGL_cdk8-1-6-RND4618_0
Workunit 31583221
Created 28 Apr 2026, 10:58:43 UTC
Sent 28 Apr 2026, 10:58:47 UTC
Report deadline 3 May 2026, 10:58:47 UTC
Received 30 Apr 2026, 0:23:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652211
Run time 11 hours 33 min 56 sec
CPU time 9 hours 49 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,133.71 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 957.16 MB
Peak swap size 11.83 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:59:31 (24652): wrapper (7.9.26016): starting
12:59:31 (24652): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A17_0.pdb
QB_A08_A17_0.xml
QB_A08_A17.inpcrd
QB_A08_A17_input.yaml
QB_A08_A17.pdb
QB_A08_A17.prmtop
QB_A08_A17_sys.xml
run.bat
run.sh
12:59:37 (24652): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:59:38 (24652): 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:\Boinc\004\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:\Boinc\004\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
02:21:20 (24652): C:/Windows/system32/cmd.exe exited; CPU time 35353.453125
02:21:20 (24652): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 975379225 bytes.
Dumping objects ->
{3835216} normal block at 0x0000028C1E2311E0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835205} normal block at 0x0000028C1E3729D0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835194} normal block at 0x0000028C1E373330, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835183} normal block at 0x0000028C1E3730F0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835172} normal block at 0x0000028C1E373870, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835141} normal block at 0x0000028C1E230ED0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835130} normal block at 0x0000028C1E250A00, 140 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) : {3835127} normal block at 0x0000028C1C6569A0, 8 bytes long.
 Data: <  ` &#140;   > 00 00 60 1C 8C 02 00 00 
{3834530} normal block at 0x0000028C1E250EE0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x0000028C1C656EA0, 8 bytes long.
 Data: <`&#169;? &#140;   > 60 A9 3F 1E 8C 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000028C1C661110, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000028C1C65C510, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000028C1C6626A0, 16 bytes long.
 Data: < 8f &#140;           > 88 38 66 1C 8C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000028C1C662380, 16 bytes long.
 Data: <`8f &#140;           > 60 38 66 1C 8C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000028C1C65CA80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000028C1C662EC0, 16 bytes long.
 Data: <88f &#140;           > 38 38 66 1C 8C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000028C1C662240, 16 bytes long.
 Data: < 8f &#140;           > 10 38 66 1C 8C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000028C1C662BA0, 16 bytes long.
 Data: <&#232;7f &#140;           > E8 37 66 1C 8C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000028C1C662E70, 16 bytes long.
 Data: <&#192;7f &#140;           > C0 37 66 1C 8C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000028C1C65B2D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x0000028C1C662B50, 16 bytes long.
 Data: <H&#180;d &#140;           > 48 B4 64 1C 8C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028C1C65CFC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000028C1C662E20, 16 bytes long.
 Data: < &#180;d &#140;           > 20 B4 64 1C 8C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000028C1C662D30, 16 bytes long.
 Data: <&#248;&#179;d &#140;           > F8 B3 64 1C 8C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000028C1C663050, 16 bytes long.
 Data: <&#208;&#179;d &#140;           > D0 B3 64 1C 8C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000028C1C662CE0, 16 bytes long.
 Data: <&#168;&#179;d &#140;           > A8 B3 64 1C 8C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000028C1C662560, 16 bytes long.
 Data: < &#179;d &#140;           > 80 B3 64 1C 8C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000028C1C662AB0, 16 bytes long.
 Data: <X&#179;d &#140;           > 58 B3 64 1C 8C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000028C1C65CC00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000028C1C663000, 16 bytes long.
 Data: <0&#179;d &#140;           > 30 B3 64 1C 8C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000028C1C64B330, 320 bytes long.
 Data: < 0f &#140;    &#204;e &#140;   > 00 30 66 1C 8C 02 00 00 00 CC 65 1C 8C 02 00 00 
{270} normal block at 0x0000028C1C6621F0, 16 bytes long.
 Data: <&#160;7f &#140;           > A0 37 66 1C 8C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000028C1C6621A0, 16 bytes long.
 Data: <x7f &#140;           > 78 37 66 1C 8C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000028C1C65CDE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x0000028C1C6624C0, 16 bytes long.
 Data: <P7f &#140;           > 50 37 66 1C 8C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028C1C65C8A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x0000028C1C6627E0, 16 bytes long.
 Data: < 6f &#140;           > 98 36 66 1C 8C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000028C1C662290, 16 bytes long.
 Data: <p6f &#140;           > 70 36 66 1C 8C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000028C1C662A10, 16 bytes long.
 Data: <H6f &#140;           > 48 36 66 1C 8C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000028C1C662A60, 16 bytes long.
 Data: < 6f &#140;           > 20 36 66 1C 8C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000028C1C662470, 16 bytes long.
 Data: <&#248;5f &#140;           > F8 35 66 1C 8C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000028C1C6629C0, 16 bytes long.
 Data: <&#208;5f &#140;           > D0 35 66 1C 8C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000028C1C662970, 16 bytes long.
 Data: <P&#182;e &#140;           > 50 B6 65 1C 8C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000028C1C65B650, 40 bytes long.
 Data: <p)f &#140;   &#208; # &#140;   > 70 29 66 1C 8C 02 00 00 D0 0E 23 1E 8C 02 00 00 
{256} normal block at 0x0000028C1C662C40, 16 bytes long.
 Data: <&#176;5f &#140;           > B0 35 66 1C 8C 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000028C1C662FB0, 16 bytes long.
 Data: < 5f &#140;           > 88 35 66 1C 8C 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000028C1C65CCC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000028C1C662F60, 16 bytes long.
 Data: <`5f &#140;           > 60 35 66 1C 8C 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000028C1C663560, 992 bytes long.
 Data: <`/f &#140;   &#192;&#204;e &#140;   > 60 2F 66 1C 8C 02 00 00 C0 CC 65 1C 8C 02 00 00 
{88} normal block at 0x0000028C1C65CD20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x0000028C1C656C20, 16 bytes long.
 Data: < &#180;e &#140;           > 20 B4 65 1C 8C 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000028C1C65B420, 40 bytes long.
 Data: < le &#140;    &#205;e &#140;   > 20 6C 65 1C 8C 02 00 00 20 CD 65 1C 8C 02 00 00 
{65} normal block at 0x0000028C1C6568B0, 16 bytes long.
 Data: < &#234;&#234; &#246;           > 80 EA EA 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000028C1C657260, 16 bytes long.
 Data: <@&#233;&#234; &#246;           > 40 E9 EA 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000028C1C656AE0, 16 bytes long.
 Data: <&#248;W&#231; &#246;           > F8 57 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000028C1C656A90, 16 bytes long.
 Data: <&#216;W&#231; &#246;           > D8 57 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000028C1C656E00, 16 bytes long.
 Data: <P &#231; &#246;           > 50 04 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000028C1C6573A0, 16 bytes long.
 Data: <0 &#231; &#246;           > 30 04 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000028C1C6565E0, 16 bytes long.
 Data: <&#224; &#231; &#246;           > E0 02 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000028C1C656B80, 16 bytes long.
 Data: <  &#231; &#246;           > 10 04 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000028C1C657350, 16 bytes long.
 Data: <p &#231; &#246;           > 70 04 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000028C1C656A40, 16 bytes long.
 Data: < &#192;&#229; &#246;           > 18 C0 E5 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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