Task 38621260

Name CDK2_A06_A11_r0_2-QUICO_ATM_OpenFF_CDK2-1-6-RND8050_1
Workunit 31563231
Created 20 Apr 2026, 8:33:17 UTC
Sent 20 Apr 2026, 8:33:31 UTC
Report deadline 25 Apr 2026, 8:33:31 UTC
Received 20 Apr 2026, 16:15:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 640529
Run time 7 hours 40 min 59 sec
CPU time 7 hours 30 min 9 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,960.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 779.57 MB
Peak swap size 5.48 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:34:23 (220): wrapper (7.9.26016): starting
01:34:23 (220): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A11_0.pdb
QB_A06_A11_0.xml
QB_A06_A11.inpcrd
QB_A06_A11_input.yaml
QB_A06_A11.pdb
QB_A06_A11.prmtop
QB_A06_A11_sys.xml
run.bat
run.sh
01:34:24 (220): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:34:24 (220): 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 'D:\BOINC\slots\1\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 'D:\BOINC\slots\1\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
09:14:40 (220): C:/Windows/system32/cmd.exe exited; CPU time 27009.328125
09:14:40 (220): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 bytes in 6 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: 293475007 bytes.
Dumping objects ->
{3835201} normal block at 0x0000018261799B90, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835190} normal block at 0x00000182633E3860, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835179} normal block at 0x00000182633E38C0, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835168} normal block at 0x00000182633E3920, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835157} normal block at 0x00000182633E29C0, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835126} normal block at 0x00000182617997A0, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
..\api\boinc_api.cpp(309) : {3835113} normal block at 0x000001826178D870, 8 bytes long.
 Data: <  ta&#130;   > 00 00 74 61 82 01 00 00 
{3833959} normal block at 0x000001826178D140, 8 bytes long.
 Data: <&#208; xa&#130;   > D0 20 78 61 82 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000018261784FE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000182617862E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001826179A4B0, 16 bytes long.
 Data: < &#178;ya&#130;           > 98 B2 79 61 82 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001826179AB90, 16 bytes long.
 Data: <p&#178;ya&#130;           > 70 B2 79 61 82 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000182617937B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001826179AA50, 16 bytes long.
 Data: <H&#178;ya&#130;           > 48 B2 79 61 82 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001826179A230, 16 bytes long.
 Data: < &#178;ya&#130;           > 20 B2 79 61 82 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001826179A8C0, 16 bytes long.
 Data: <&#248;&#177;ya&#130;           > F8 B1 79 61 82 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001826179A550, 16 bytes long.
 Data: <&#208;&#177;ya&#130;           > D0 B1 79 61 82 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000182617998F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001826179A1E0, 16 bytes long.
 Data: <8 xa&#130;           > 38 17 78 61 82 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000182617933F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001826179A370, 16 bytes long.
 Data: <  xa&#130;           > 10 17 78 61 82 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001826179A190, 16 bytes long.
 Data: <&#232; xa&#130;           > E8 16 78 61 82 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001826179A870, 16 bytes long.
 Data: <&#192; xa&#130;           > C0 16 78 61 82 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001826179A2D0, 16 bytes long.
 Data: <  xa&#130;           > 98 16 78 61 82 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001826179AC30, 16 bytes long.
 Data: <p xa&#130;           > 70 16 78 61 82 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001826179A6E0, 16 bytes long.
 Data: <H xa&#130;           > 48 16 78 61 82 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018261793450, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001826179A9B0, 16 bytes long.
 Data: <  xa&#130;           > 20 16 78 61 82 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018261781620, 320 bytes long.
 Data: <&#176;&#169;ya&#130;   P4ya&#130;   > B0 A9 79 61 82 01 00 00 50 34 79 61 82 01 00 00 
{275} normal block at 0x000001826179A690, 16 bytes long.
 Data: <&#176;&#177;ya&#130;           > B0 B1 79 61 82 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001826179AD70, 16 bytes long.
 Data: < &#177;ya&#130;           > 88 B1 79 61 82 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018261792C70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001826179A140, 16 bytes long.
 Data: <`&#177;ya&#130;           > 60 B1 79 61 82 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018261792BB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001826179A320, 16 bytes long.
 Data: <&#168;&#176;ya&#130;           > A8 B0 79 61 82 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001826179A410, 16 bytes long.
 Data: < &#176;ya&#130;           > 80 B0 79 61 82 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001826179AAA0, 16 bytes long.
 Data: <X&#176;ya&#130;           > 58 B0 79 61 82 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001826179A7D0, 16 bytes long.
 Data: <0&#176;ya&#130;           > 30 B0 79 61 82 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001826179ACD0, 16 bytes long.
 Data: < &#176;ya&#130;           > 08 B0 79 61 82 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001826179A000, 16 bytes long.
 Data: <&#224;&#175;ya&#130;           > E0 AF 79 61 82 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001826179A3C0, 16 bytes long.
 Data: <@&#154;ya&#130;           > 40 9A 79 61 82 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018261799A40, 40 bytes long.
 Data: <&#192;&#163;ya&#130;   &#160;&#151;ya&#130;   > C0 A3 79 61 82 01 00 00 A0 97 79 61 82 01 00 00 
{261} normal block at 0x000001826179A280, 16 bytes long.
 Data: <&#192;&#175;ya&#130;           > C0 AF 79 61 82 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001826179A640, 16 bytes long.
 Data: < &#175;ya&#130;           > 98 AF 79 61 82 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018261793330, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001826179A500, 16 bytes long.
 Data: <p&#175;ya&#130;           > 70 AF 79 61 82 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001826179AF70, 992 bytes long.
 Data: < &#165;ya&#130;   03ya&#130;   > 00 A5 79 61 82 01 00 00 30 33 79 61 82 01 00 00 
{93} normal block at 0x0000018261793AB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001826178D3C0, 16 bytes long.
 Data: <P.xa&#130;           > 50 2E 78 61 82 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000018261782E50, 40 bytes long.
 Data: <&#192;&#211;xa&#130;   &#176;:ya&#130;   > C0 D3 78 61 82 01 00 00 B0 3A 79 61 82 01 00 00 
{70} normal block at 0x000001826178D7D0, 16 bytes long.
 Data: < &#234;&#213;&#169;&#247;           > 80 EA D5 A9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001826178D320, 16 bytes long.
 Data: <@&#233;&#213;&#169;&#247;           > 40 E9 D5 A9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001826178DBE0, 16 bytes long.
 Data: <&#248;W&#210;&#169;&#247;           > F8 57 D2 A9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001826178D780, 16 bytes long.
 Data: <&#216;W&#210;&#169;&#247;           > D8 57 D2 A9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001826178DA00, 16 bytes long.
 Data: <P &#210;&#169;&#247;           > 50 04 D2 A9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001826178D8C0, 16 bytes long.
 Data: <0 &#210;&#169;&#247;           > 30 04 D2 A9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001826178D640, 16 bytes long.
 Data: <&#224; &#210;&#169;&#247;           > E0 02 D2 A9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001826178DD70, 16 bytes long.
 Data: <  &#210;&#169;&#247;           > 10 04 D2 A9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001826178D190, 16 bytes long.
 Data: <p &#210;&#169;&#247;           > 70 04 D2 A9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001826178D0F0, 16 bytes long.
 Data: < &#192;&#208;&#169;&#247;           > 18 C0 D0 A9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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