Task 38625638

Name cdk8_A02_A01_r0_1-QUICO_ATM_OpenFF23_NAGL_cdk8-1-6-RND1041_0
Workunit 31575814
Created 23 Apr 2026, 21:41:03 UTC
Sent 23 Apr 2026, 21:41:08 UTC
Report deadline 28 Apr 2026, 21:41:08 UTC
Received 24 Apr 2026, 4:48:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642492
Run time 4 hours 28 min 8 sec
CPU time 4 hours 1 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 46,388.11 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 953.86 MB
Peak swap size 8.86 GB
Peak disk usage 3.26 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
02:21:02 (884): wrapper (7.9.26016): starting
02:21:02 (884): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A01_0.pdb
QB_A02_A01_0.xml
QB_A02_A01.inpcrd
QB_A02_A01_input.yaml
QB_A02_A01.pdb
QB_A02_A01.prmtop
QB_A02_A01_sys.xml
run.bat
run.sh
02:21:03 (884): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:21:03 (884): 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:\ProgramData\BOINC\slots\6\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:\ProgramData\BOINC\slots\6\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
06:48:32 (884): C:/Windows/system32/cmd.exe exited; CPU time 14496.765625
06:48:32 (884): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 235493853 bytes.
Dumping objects ->
{3835298} normal block at 0x0000027B75AA4AD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x0000027B73D25190, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x0000027B73D25040, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835265} normal block at 0x0000027B73D24FD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x0000027B73D24F60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835223} normal block at 0x0000027B75A4AE80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x0000027B73D10570, 235 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) : {3835209} normal block at 0x0000027B73D1DB30, 8 bytes long.
 Data: <   t{   > 00 00 1D 74 7B 02 00 00 
{3834587} normal block at 0x0000027B7595E7D0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000027B73D1D7C0, 8 bytes long.
 Data: <P&#217;&#208;s{   > 50 D9 D0 73 7B 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000027B73D11380, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000027B73D11AD0, 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 0x0000027B73D268E0, 16 bytes long.
 Data: <Xn&#210;s{           > 58 6E D2 73 7B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000027B73D263E0, 16 bytes long.
 Data: <0n&#210;s{           > 30 6E D2 73 7B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000027B73D21E90, 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 0x0000027B73D266B0, 16 bytes long.
 Data: < n&#210;s{           > 08 6E D2 73 7B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000027B73D26480, 16 bytes long.
 Data: <&#224;m&#210;s{           > E0 6D D2 73 7B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027B73D25D00, 16 bytes long.
 Data: <&#184;m&#210;s{           > B8 6D D2 73 7B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000027B73D26200, 16 bytes long.
 Data: < m&#210;s{           > 90 6D D2 73 7B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027B73D25430, 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 0x0000027B73D26520, 16 bytes long.
 Data: <&#168;&#244;&#208;s{           > A8 F4 D0 73 7B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000027B73D21410, 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 0x0000027B73D25EE0, 16 bytes long.
 Data: < &#244;&#208;s{           > 80 F4 D0 73 7B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027B73D261B0, 16 bytes long.
 Data: <X&#244;&#208;s{           > 58 F4 D0 73 7B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027B73D25C60, 16 bytes long.
 Data: <0&#244;&#208;s{           > 30 F4 D0 73 7B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000027B73D25E90, 16 bytes long.
 Data: < &#244;&#208;s{           > 08 F4 D0 73 7B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027B73D26110, 16 bytes long.
 Data: <&#224;&#243;&#208;s{           > E0 F3 D0 73 7B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027B73D25C10, 16 bytes long.
 Data: <&#184;&#243;&#208;s{           > B8 F3 D0 73 7B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000027B73D21650, 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 0x0000027B73D260C0, 16 bytes long.
 Data: < &#243;&#208;s{           > 90 F3 D0 73 7B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000027B73D0F390, 320 bytes long.
 Data: <&#192;`&#210;s{   P &#210;s{   > C0 60 D2 73 7B 02 00 00 50 16 D2 73 7B 02 00 00 
{275} normal block at 0x0000027B73D26070, 16 bytes long.
 Data: <pm&#210;s{           > 70 6D D2 73 7B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000027B73D26890, 16 bytes long.
 Data: <Hm&#210;s{           > 48 6D D2 73 7B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027B73D20F90, 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 0x0000027B73D26020, 16 bytes long.
 Data: < m&#210;s{           > 20 6D D2 73 7B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000027B73D21E30, 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 0x0000027B73D26AC0, 16 bytes long.
 Data: <hl&#210;s{           > 68 6C D2 73 7B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000027B73D25E40, 16 bytes long.
 Data: <@l&#210;s{           > 40 6C D2 73 7B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027B73D25BC0, 16 bytes long.
 Data: < l&#210;s{           > 18 6C D2 73 7B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027B73D26250, 16 bytes long.
 Data: <&#240;k&#210;s{           > F0 6B D2 73 7B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027B73D25FD0, 16 bytes long.
 Data: <&#200;k&#210;s{           > C8 6B D2 73 7B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027B73D25F80, 16 bytes long.
 Data: <&#160;k&#210;s{           > A0 6B D2 73 7B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000027B73D25B70, 16 bytes long.
 Data: < Q&#210;s{           > 20 51 D2 73 7B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000027B73D25120, 40 bytes long.
 Data: <p[&#210;s{    &#174;&#164;u{   > 70 5B D2 73 7B 02 00 00 80 AE A4 75 7B 02 00 00 
{261} normal block at 0x0000027B73D26A70, 16 bytes long.
 Data: < k&#210;s{           > 80 6B D2 73 7B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000027B73D26980, 16 bytes long.
 Data: <Xk&#210;s{           > 58 6B D2 73 7B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000027B73D21170, 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 0x0000027B73D269D0, 16 bytes long.
 Data: <0k&#210;s{           > 30 6B D2 73 7B 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000027B73D26B30, 992 bytes long.
 Data: <&#208;i&#210;s{   p &#210;s{   > D0 69 D2 73 7B 02 00 00 70 11 D2 73 7B 02 00 00 
{93} normal block at 0x0000027B73D21110, 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 0x0000027B73D1E210, 16 bytes long.
 Data: < &#240;&#208;s{           > 20 F0 D0 73 7B 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000027B73D0F020, 40 bytes long.
 Data: < &#226;&#209;s{     &#210;s{   > 10 E2 D1 73 7B 02 00 00 10 11 D2 73 7B 02 00 00 
{70} normal block at 0x0000027B73D1D540, 16 bytes long.
 Data: < &#234;&#198;&#233;&#246;           > 80 EA C6 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000027B73D1D900, 16 bytes long.
 Data: <@&#233;&#198;&#233;&#246;           > 40 E9 C6 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000027B73D1D5E0, 16 bytes long.
 Data: <&#248;W&#195;&#233;&#246;           > F8 57 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000027B73D1DCC0, 16 bytes long.
 Data: <&#216;W&#195;&#233;&#246;           > D8 57 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000027B73D1E1C0, 16 bytes long.
 Data: <P &#195;&#233;&#246;           > 50 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000027B73D1D9F0, 16 bytes long.
 Data: <0 &#195;&#233;&#246;           > 30 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000027B73D1E120, 16 bytes long.
 Data: <&#224; &#195;&#233;&#246;           > E0 02 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000027B73D1D4F0, 16 bytes long.
 Data: <  &#195;&#233;&#246;           > 10 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000027B73D1D8B0, 16 bytes long.
 Data: <p &#195;&#233;&#246;           > 70 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000027B73D1D9A0, 16 bytes long.
 Data: < &#192;&#193;&#233;&#246;           > 18 C0 C1 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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