Task 38631654

Name cdk8_A19_A09_r0_1-QUICO_ATM_GAFF2_NAGL_cdk8-2-6-RND7677_1
Workunit 31580063
Created 26 Apr 2026, 1:37:09 UTC
Sent 26 Apr 2026, 1:37:25 UTC
Report deadline 1 May 2026, 1:37:25 UTC
Received 7 May 2026, 16:04:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651254
Run time 9 hours 15 min 59 sec
CPU time 9 hours 8 min 4 sec
Validate state Task was reported too late to validate
Credit 0.00
Device peak FLOPS 16,205.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 970.45 MB
Peak swap size 8.79 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:41:35 (6240): wrapper (7.9.26016): starting
10:41:35 (6240): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A09_0.pdb
QB_A19_A09_0.xml
QB_A19_A09.inpcrd
QB_A19_A09_input.yaml
QB_A19_A09.pdb
QB_A19_A09.prmtop
QB_A19_A09_sys.xml
run.bat
run.sh
10:41:38 (6240): Library/usr/bin/tar.exe exited; CPU time 0.031250
10:41:38 (6240): 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 'F:\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 'F:\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
19:57:04 (6240): C:/Windows/system32/cmd.exe exited; CPU time 32884.328125
19:57:04 (6240): 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: 722529995 bytes.
Dumping objects ->
{3835196} normal block at 0x000001B707CB8650, 48 bytes long.
 Data: <PATH=F:\BOINC\sl> 50 41 54 48 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835185} normal block at 0x000001B70A7C0E60, 32 bytes long.
 Data: <HOME=F:\BOINC\sl> 48 4F 4D 45 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835174} normal block at 0x000001B70A7C10A0, 32 bytes long.
 Data: <TMP=F:\BOINC\slo> 54 4D 50 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835163} normal block at 0x000001B70A7C16A0, 32 bytes long.
 Data: <TEMP=F:\BOINC\sl> 54 45 4D 50 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835152} normal block at 0x000001B70A7C11C0, 32 bytes long.
 Data: <TMPDIR=F:\BOINC\> 54 4D 50 44 49 52 3D 46 3A 5C 42 4F 49 4E 43 5C 
{3835121} normal block at 0x000001B707CB8420, 48 bytes long.
 Data: <PATH=F:\BOINC\sl> 50 41 54 48 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C 
..\api\boinc_api.cpp(309) : {3835108} normal block at 0x000001B707CACE30, 8 bytes long.
 Data: <  &#231; &#183;   > 00 00 E7 07 B7 01 00 00 
{3833959} normal block at 0x000001B707CACCA0, 8 bytes long.
 Data: < &#230;h &#183;   > 20 E6 68 0A B7 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001B707CA2910, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B707CA4370, 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 0x000001B707CB7520, 16 bytes long.
 Data: <8 &#203; &#183;           > 38 80 CB 07 B7 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B707CB7570, 16 bytes long.
 Data: <  &#203; &#183;           > 10 80 CB 07 B7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B707CB3A40, 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 0x000001B707CB72A0, 16 bytes long.
 Data: <&#232; &#203; &#183;           > E8 7F CB 07 B7 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B707CB7C00, 16 bytes long.
 Data: <&#192; &#203; &#183;           > C0 7F CB 07 B7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B707CB7840, 16 bytes long.
 Data: <  &#203; &#183;           > 98 7F CB 07 B7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B707CB7200, 16 bytes long.
 Data: <p &#203; &#183;           > 70 7F CB 07 B7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B707CB8730, 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 0x000001B707CB7700, 16 bytes long.
 Data: <&#200;&#254;&#201; &#183;           > C8 FE C9 07 B7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B707CB38C0, 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 0x000001B707CB71B0, 16 bytes long.
 Data: <&#160;&#254;&#201; &#183;           > A0 FE C9 07 B7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B707CB7BB0, 16 bytes long.
 Data: <x&#254;&#201; &#183;           > 78 FE C9 07 B7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B707CB7160, 16 bytes long.
 Data: <P&#254;&#201; &#183;           > 50 FE C9 07 B7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B707CB7250, 16 bytes long.
 Data: <(&#254;&#201; &#183;           > 28 FE C9 07 B7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B707CB74D0, 16 bytes long.
 Data: < &#254;&#201; &#183;           > 00 FE C9 07 B7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B707CB70C0, 16 bytes long.
 Data: <&#216;&#253;&#201; &#183;           > D8 FD C9 07 B7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B707CB3620, 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 0x000001B707CB7B60, 16 bytes long.
 Data: <&#176;&#253;&#201; &#183;           > B0 FD C9 07 B7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B707C9FDB0, 320 bytes long.
 Data: <`{&#203; &#183;    6&#203; &#183;   > 60 7B CB 07 B7 01 00 00 20 36 CB 07 B7 01 00 00 
{275} normal block at 0x000001B707CB7C50, 16 bytes long.
 Data: <P &#203; &#183;           > 50 7F CB 07 B7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B707CB7B10, 16 bytes long.
 Data: <( &#203; &#183;           > 28 7F CB 07 B7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B707CB3500, 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 0x000001B707CB7070, 16 bytes long.
 Data: <  &#203; &#183;           > 00 7F CB 07 B7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B707CB34A0, 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 0x000001B707CB6F80, 16 bytes long.
 Data: <H~&#203; &#183;           > 48 7E CB 07 B7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B707CB7750, 16 bytes long.
 Data: < ~&#203; &#183;           > 20 7E CB 07 B7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B707CB6E40, 16 bytes long.
 Data: <&#248;}&#203; &#183;           > F8 7D CB 07 B7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B707CB7A20, 16 bytes long.
 Data: <&#208;}&#203; &#183;           > D0 7D CB 07 B7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B707CB6F30, 16 bytes long.
 Data: <&#168;}&#203; &#183;           > A8 7D CB 07 B7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B707CB73E0, 16 bytes long.
 Data: < }&#203; &#183;           > 80 7D CB 07 B7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B707CB7AC0, 16 bytes long.
 Data: <&#240; &#202; &#183;           > F0 08 CA 07 B7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B707CA08F0, 40 bytes long.
 Data: <&#192;z&#203; &#183;    &#132;&#203; &#183;   > C0 7A CB 07 B7 01 00 00 20 84 CB 07 B7 01 00 00 
{261} normal block at 0x000001B707CB6DF0, 16 bytes long.
 Data: <`}&#203; &#183;           > 60 7D CB 07 B7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B707CB7A70, 16 bytes long.
 Data: <8}&#203; &#183;           > 38 7D CB 07 B7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B707CB3CE0, 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 0x000001B707CB7430, 16 bytes long.
 Data: < }&#203; &#183;           > 10 7D CB 07 B7 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B707CB7D10, 992 bytes long.
 Data: <0t&#203; &#183;   &#224;<&#203; &#183;   > 30 74 CB 07 B7 01 00 00 E0 3C CB 07 B7 01 00 00 
{93} normal block at 0x000001B707CB37A0, 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 0x000001B707CAC200, 16 bytes long.
 Data: < 0&#203; &#183;           > 10 30 CB 07 B7 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001B707CB3010, 40 bytes long.
 Data: < &#194;&#202; &#183;   &#160;7&#203; &#183;   > 00 C2 CA 07 B7 01 00 00 A0 37 CB 07 B7 01 00 00 
{70} normal block at 0x000001B707CACF70, 16 bytes long.
 Data: < &#234;&#229; &#246;           > 80 EA E5 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B707CACA20, 16 bytes long.
 Data: <@&#233;&#229; &#246;           > 40 E9 E5 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B707CAC890, 16 bytes long.
 Data: <&#248;W&#226; &#246;           > F8 57 E2 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B707CAC700, 16 bytes long.
 Data: <&#216;W&#226; &#246;           > D8 57 E2 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B707CAC4D0, 16 bytes long.
 Data: <P &#226; &#246;           > 50 04 E2 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B707CAC390, 16 bytes long.
 Data: <0 &#226; &#246;           > 30 04 E2 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B707CAC2F0, 16 bytes long.
 Data: <&#224; &#226; &#246;           > E0 02 E2 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B707CACC50, 16 bytes long.
 Data: <  &#226; &#246;           > 10 04 E2 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B707CACDE0, 16 bytes long.
 Data: <p &#226; &#246;           > 70 04 E2 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B707CACCF0, 16 bytes long.
 Data: < &#192;&#224; &#246;           > 18 C0 E0 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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