Task 38645171

Name cdk8_A14_A15_r0_1-QUICO_ATM_GAFF2_NAGL_cdk8-3-6-RND4796_1
Workunit 31590034
Created 13 May 2026, 18:41:23 UTC
Sent 13 May 2026, 18:41:24 UTC
Report deadline 18 May 2026, 18:41:24 UTC
Received 14 May 2026, 7:51:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652604
Run time 12 hours 37 min 10 sec
CPU time 12 hours 37 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 17,038.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 977.23 MB
Peak swap size 13.32 GB
Peak disk usage 3.35 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
21:03:49 (7600): wrapper (7.9.26016): starting
21:03:49 (7600): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A15_0.pdb
QB_A14_A15_0.xml
QB_A14_A15.inpcrd
QB_A14_A15_input.yaml
QB_A14_A15.pdb
QB_A14_A15.prmtop
QB_A14_A15_sys.xml
run.bat
run.sh
21:03:52 (7600): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:03:52 (7600): 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\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 'E:\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
09:20:30 (7600): C:/Windows/system32/cmd.exe exited; CPU time 45430.140625
09:20:30 (7600): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 607209363 bytes.
Dumping objects ->
{3835248} normal block at 0x00000259F1770840, 48 bytes long.
 Data: <PATH=E:\boinc\sl> 50 41 54 48 3D 45 3A 5C 62 6F 69 6E 63 5C 73 6C 
{3835237} normal block at 0x00000259F18B3280, 32 bytes long.
 Data: <HOME=E:\boinc\sl> 48 4F 4D 45 3D 45 3A 5C 62 6F 69 6E 63 5C 73 6C 
{3835226} normal block at 0x00000259F18B4420, 32 bytes long.
 Data: <TMP=E:\boinc\slo> 54 4D 50 3D 45 3A 5C 62 6F 69 6E 63 5C 73 6C 6F 
{3835215} normal block at 0x00000259F18B3EE0, 32 bytes long.
 Data: <TEMP=E:\boinc\sl> 54 45 4D 50 3D 45 3A 5C 62 6F 69 6E 63 5C 73 6C 
{3835204} normal block at 0x00000259F18B45A0, 32 bytes long.
 Data: <TMPDIR=E:\boinc\> 54 4D 50 44 49 52 3D 45 3A 5C 62 6F 69 6E 63 5C 
{3835173} normal block at 0x00000259F1771170, 48 bytes long.
 Data: <PATH=E:\boinc\sl> 50 41 54 48 3D 45 3A 5C 62 6F 69 6E 63 5C 73 6C 
{3835162} normal block at 0x00000259F187CF20, 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) : {3835159} normal block at 0x00000259EFA95210, 8 bytes long.
 Data: <  &#164;&#239;Y   > 00 00 A4 EF 59 02 00 00 
{3834547} normal block at 0x00000259F187CA50, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x00000259EFA95F80, 8 bytes long.
 Data: < Y&#139;&#241;Y   > 00 59 8B F1 59 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x00000259EFAA0930, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000259EFA85B30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x00000259EFAA27D0, 16 bytes long.
 Data: < -&#170;&#239;Y           > 18 2D AA EF 59 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000259EFAA25F0, 16 bytes long.
 Data: <&#240;,&#170;&#239;Y           > F0 2C AA EF 59 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000259EFA9B420, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x00000259EFAA1FB0, 16 bytes long.
 Data: <&#200;,&#170;&#239;Y           > C8 2C AA EF 59 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000259EFAA21E0, 16 bytes long.
 Data: <&#160;,&#170;&#239;Y           > A0 2C AA EF 59 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000259EFAA1F10, 16 bytes long.
 Data: <x,&#170;&#239;Y           > 78 2C AA EF 59 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000259EFAA1BA0, 16 bytes long.
 Data: <P,&#170;&#239;Y           > 50 2C AA EF 59 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000259EFA9A240, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x00000259EFAA1EC0, 16 bytes long.
 Data: <&#200;Z&#168;&#239;Y           > C8 5A A8 EF 59 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000259EFA9B840, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x00000259EFAA2190, 16 bytes long.
 Data: <&#160;Z&#168;&#239;Y           > A0 5A A8 EF 59 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000259EFAA1E20, 16 bytes long.
 Data: <xZ&#168;&#239;Y           > 78 5A A8 EF 59 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000259EFAA1E70, 16 bytes long.
 Data: <PZ&#168;&#239;Y           > 50 5A A8 EF 59 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000259EFAA20F0, 16 bytes long.
 Data: <(Z&#168;&#239;Y           > 28 5A A8 EF 59 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000259EFAA1C40, 16 bytes long.
 Data: < Z&#168;&#239;Y           > 00 5A A8 EF 59 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000259EFAA25A0, 16 bytes long.
 Data: <&#216;Y&#168;&#239;Y           > D8 59 A8 EF 59 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000259EFA9BA20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x00000259EFAA20A0, 16 bytes long.
 Data: <&#176;Y&#168;&#239;Y           > B0 59 A8 EF 59 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000259EFA859B0, 320 bytes long.
 Data: <&#160; &#170;&#239;Y    &#186;&#169;&#239;Y   > A0 20 AA EF 59 02 00 00 20 BA A9 EF 59 02 00 00 
{268} normal block at 0x00000259EFAA1B50, 16 bytes long.
 Data: <0,&#170;&#239;Y           > 30 2C AA EF 59 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000259EFAA2500, 16 bytes long.
 Data: < ,&#170;&#239;Y           > 08 2C AA EF 59 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000259EFA9B7E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x00000259EFAA1B00, 16 bytes long.
 Data: <&#224;+&#170;&#239;Y           > E0 2B AA EF 59 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000259EFA9B2A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x00000259EFAA1A10, 16 bytes long.
 Data: <(+&#170;&#239;Y           > 28 2B AA EF 59 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000259EFAA2550, 16 bytes long.
 Data: < +&#170;&#239;Y           > 00 2B AA EF 59 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000259EFAA1AB0, 16 bytes long.
 Data: <&#216;*&#170;&#239;Y           > D8 2A AA EF 59 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000259EFAA2410, 16 bytes long.
 Data: <&#176;*&#170;&#239;Y           > B0 2A AA EF 59 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000259EFAA2730, 16 bytes long.
 Data: < *&#170;&#239;Y           > 88 2A AA EF 59 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000259EFAA23C0, 16 bytes long.
 Data: <`*&#170;&#239;Y           > 60 2A AA EF 59 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000259EFAA26E0, 16 bytes long.
 Data: <&#224;&#164;&#169;&#239;Y           > E0 A4 A9 EF 59 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000259EFA9A4E0, 40 bytes long.
 Data: <&#224;&&#170;&#239;Y   p w&#241;Y   > E0 26 AA EF 59 02 00 00 70 11 77 F1 59 02 00 00 
{254} normal block at 0x00000259EFAA2050, 16 bytes long.
 Data: <@*&#170;&#239;Y           > 40 2A AA EF 59 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000259EFAA2280, 16 bytes long.
 Data: < *&#170;&#239;Y           > 18 2A AA EF 59 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000259EFA9B1E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x00000259EFAA2370, 16 bytes long.
 Data: <&#240;)&#170;&#239;Y           > F0 29 AA EF 59 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000259EFAA29F0, 992 bytes long.
 Data: <p#&#170;&#239;Y   &#224;&#177;&#169;&#239;Y   > 70 23 AA EF 59 02 00 00 E0 B1 A9 EF 59 02 00 00 
{86} normal block at 0x00000259EFA9B300, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x00000259EFA95A80, 16 bytes long.
 Data: < &#160;&#169;&#239;Y           > 10 A0 A9 EF 59 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x00000259EFA9A010, 40 bytes long.
 Data: < Z&#169;&#239;Y    &#179;&#169;&#239;Y   > 80 5A A9 EF 59 02 00 00 00 B3 A9 EF 59 02 00 00 
{63} normal block at 0x00000259EFA95490, 16 bytes long.
 Data: < &#234; &#248;&#247;           > 80 EA 8F F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000259EFA95850, 16 bytes long.
 Data: <@&#233; &#248;&#247;           > 40 E9 8F F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000259EFA95BC0, 16 bytes long.
 Data: <&#248;W&#140;&#248;&#247;           > F8 57 8C F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000259EFA957B0, 16 bytes long.
 Data: <&#216;W&#140;&#248;&#247;           > D8 57 8C F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000259EFA953F0, 16 bytes long.
 Data: <P &#140;&#248;&#247;           > 50 04 8C F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000259EFA95AD0, 16 bytes long.
 Data: <0 &#140;&#248;&#247;           > 30 04 8C F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000259EFA958A0, 16 bytes long.
 Data: <&#224; &#140;&#248;&#247;           > E0 02 8C F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000259EFA95E90, 16 bytes long.
 Data: <  &#140;&#248;&#247;           > 10 04 8C F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000259EFA95C60, 16 bytes long.
 Data: <p &#140;&#248;&#247;           > 70 04 8C F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000259EFA95990, 16 bytes long.
 Data: < &#192;&#138;&#248;&#247;           > 18 C0 8A F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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