Task 38608491

Name CDK2_A08_A13_r0_5-QUICO_ATM_GAFF2_NAGL_CDK2-1-6-RND8786_2
Workunit 31561766
Created 14 Apr 2026, 16:35:25 UTC
Sent 14 Apr 2026, 16:35:29 UTC
Report deadline 19 Apr 2026, 16:35:29 UTC
Received 15 Apr 2026, 18:50:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 605006
Run time 5 hours 7 min 5 sec
CPU time 4 hours 28 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 84,050.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 807.71 MB
Peak swap size 13.31 GB
Peak disk usage 3.15 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
14:40:34 (15672): wrapper (7.9.26016): starting
14:40:34 (15672): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A13_0.pdb
QB_A08_A13_0.xml
QB_A08_A13.inpcrd
QB_A08_A13_input.yaml
QB_A08_A13.pdb
QB_A08_A13.prmtop
QB_A08_A13_sys.xml
run.bat
run.sh
14:40:36 (15672): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:40:36 (15672): 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\005\slots\3\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\005\slots\3\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
19:46:51 (15672): C:/Windows/system32/cmd.exe exited; CPU time 16122.859375
19:46:51 (15672): 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: 552106971 bytes.
Dumping objects ->
{3835246} normal block at 0x00000236956A6300, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835235} normal block at 0x000002369748F3B0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835224} normal block at 0x000002369748F650, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835213} normal block at 0x000002369748FA10, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835202} normal block at 0x000002369748FAD0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835171} normal block at 0x00000236956A5C70, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835160} normal block at 0x00000236956ED6C0, 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) : {3835157} normal block at 0x000002369569D1C0, 8 bytes long.
 Data: <  `&#149;6   > 00 00 60 95 36 02 00 00 
{3834543} normal block at 0x00000236956EECB0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833941} normal block at 0x000002369569D350, 8 bytes long.
 Data: < &#213;h&#149;6   > 00 D5 68 95 36 02 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x00000236956919F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002369568EE90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x00000236956A4600, 16 bytes long.
 Data: <&#184;Zj&#149;6           > B8 5A 6A 95 36 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000236956A4DD0, 16 bytes long.
 Data: < Zj&#149;6           > 90 5A 6A 95 36 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000236956A06F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{283} normal block at 0x00000236956A50A0, 16 bytes long.
 Data: <hZj&#149;6           > 68 5A 6A 95 36 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000236956A4FB0, 16 bytes long.
 Data: <@Zj&#149;6           > 40 5A 6A 95 36 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000236956A5050, 16 bytes long.
 Data: < Zj&#149;6           > 18 5A 6A 95 36 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000236956A4D30, 16 bytes long.
 Data: <&#240;Yj&#149;6           > F0 59 6A 95 36 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000236956A6140, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{278} normal block at 0x00000236956A4C40, 16 bytes long.
 Data: <x i&#149;6           > 78 12 69 95 36 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000236956A0D50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x00000236956A4F60, 16 bytes long.
 Data: <P i&#149;6           > 50 12 69 95 36 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000236956A4F10, 16 bytes long.
 Data: <( i&#149;6           > 28 12 69 95 36 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000236956A4650, 16 bytes long.
 Data: <  i&#149;6           > 00 12 69 95 36 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000236956A5320, 16 bytes long.
 Data: <&#216; i&#149;6           > D8 11 69 95 36 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000236956A52D0, 16 bytes long.
 Data: <&#176; i&#149;6           > B0 11 69 95 36 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000236956A48D0, 16 bytes long.
 Data: <  i&#149;6           > 88 11 69 95 36 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000236956A0690, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x00000236956A4CE0, 16 bytes long.
 Data: <` i&#149;6           > 60 11 69 95 36 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023695691160, 320 bytes long.
 Data: <&#224;Lj&#149;6     j&#149;6   > E0 4C 6A 95 36 02 00 00 90 06 6A 95 36 02 00 00 
{266} normal block at 0x00000236956A51E0, 16 bytes long.
 Data: <&#208;Yj&#149;6           > D0 59 6A 95 36 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000236956A49C0, 16 bytes long.
 Data: <&#168;Yj&#149;6           > A8 59 6A 95 36 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000236956A05D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x00000236956A43D0, 16 bytes long.
 Data: < Yj&#149;6           > 80 59 6A 95 36 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000236956A04B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x00000236956A5000, 16 bytes long.
 Data: <&#200;Xj&#149;6           > C8 58 6A 95 36 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000236956A46F0, 16 bytes long.
 Data: <&#160;Xj&#149;6           > A0 58 6A 95 36 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000236956A4EC0, 16 bytes long.
 Data: <xXj&#149;6           > 78 58 6A 95 36 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000236956A4E20, 16 bytes long.
 Data: <PXj&#149;6           > 50 58 6A 95 36 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000236956A4C90, 16 bytes long.
 Data: <(Xj&#149;6           > 28 58 6A 95 36 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000236956A4D80, 16 bytes long.
 Data: < Xj&#149;6           > 00 58 6A 95 36 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000236956A50F0, 16 bytes long.
 Data: <&#192;&#251;h&#149;6           > C0 FB 68 95 36 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002369568FBC0, 40 bytes long.
 Data: <&#240;Pj&#149;6   p\j&#149;6   > F0 50 6A 95 36 02 00 00 70 5C 6A 95 36 02 00 00 
{252} normal block at 0x00000236956A4AB0, 16 bytes long.
 Data: <&#224;Wj&#149;6           > E0 57 6A 95 36 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000236956A47E0, 16 bytes long.
 Data: <&#184;Wj&#149;6           > B8 57 6A 95 36 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000236956A0090, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x00000236956A4E70, 16 bytes long.
 Data: < Wj&#149;6           > 90 57 6A 95 36 02 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x00000236956A5790, 992 bytes long.
 Data: <pNj&#149;6     j&#149;6   > 70 4E 6A 95 36 02 00 00 90 00 6A 95 36 02 00 00 
{84} normal block at 0x00000236956A0AB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x000002369569D670, 16 bytes long.
 Data: < &#196;h&#149;6           > 00 C4 68 95 36 02 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000002369568C400, 40 bytes long.
 Data: <p&#214;i&#149;6   &#176; j&#149;6   > 70 D6 69 95 36 02 00 00 B0 0A 6A 95 36 02 00 00 
{61} normal block at 0x000002369569D210, 16 bytes long.
 Data: < &#234; R&#247;           > 80 EA 03 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002369569D760, 16 bytes long.
 Data: <@&#233; R&#247;           > 40 E9 03 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002369569D120, 16 bytes long.
 Data: <&#248;W R&#247;           > F8 57 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002369569CA40, 16 bytes long.
 Data: <&#216;W R&#247;           > D8 57 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002369569CEF0, 16 bytes long.
 Data: <P  R&#247;           > 50 04 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002369569D710, 16 bytes long.
 Data: <0  R&#247;           > 30 04 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002369569D080, 16 bytes long.
 Data: <&#224;  R&#247;           > E0 02 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002369569D530, 16 bytes long.
 Data: <   R&#247;           > 10 04 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000002369569CFE0, 16 bytes long.
 Data: <p  R&#247;           > 70 04 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000002369569D940, 16 bytes long.
 Data: < &#192;&#254;Q&#247;           > 18 C0 FE 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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