Task 38641520

Name shp2_A20_A15_r0_2-QUICO_ATM_GAFF2_NAGL_shp2-5-6-RND8355_0
Workunit 31588684
Created 2 May 2026, 19:51:43 UTC
Sent 2 May 2026, 19:51:49 UTC
Report deadline 7 May 2026, 19:51:49 UTC
Received 3 May 2026, 6:23:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642071
Run time 10 hours 12 min 9 sec
CPU time 10 hours 11 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,880.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 834.05 MB
Peak swap size 7.03 GB
Peak disk usage 3.23 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
21:53:35 (6836): wrapper (7.9.26016): starting
21:53:35 (6836): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A15_0.pdb
QB_A20_A15_0.xml
QB_A20_A15.inpcrd
QB_A20_A15_input.yaml
QB_A20_A15.pdb
QB_A20_A15.prmtop
QB_A20_A15_sys.xml
run.bat
run.sh
21:53:39 (6836): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:53:39 (6836): 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\14\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\14\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
08:22:45 (6836): C:/Windows/system32/cmd.exe exited; CPU time 36670.296875
08:22:45 (6836): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 653985363 bytes.
Dumping objects ->
{3835325} normal block at 0x000001B53FD9D850, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835314} normal block at 0x000001B53E0D5480, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835303} normal block at 0x000001B53E0D5330, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835292} normal block at 0x000001B53E0D5170, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835281} normal block at 0x000001B53E0D5090, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835250} normal block at 0x000001B53FDE8570, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835237} normal block at 0x000001B53E0CDDB0, 8 bytes long.
 Data: <  M>&#181;   > 00 00 4D 3E B5 01 00 00 
{3833959} normal block at 0x000001B53E0CD8B0, 8 bytes long.
 Data: <&#176;&#217; >&#181;   > B0 D9 0B 3E B5 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001B53E0C1520, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B53E0C25E0, 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 0x000001B53E0D66A0, 16 bytes long.
 Data: <Xm >&#181;           > 58 6D 0D 3E B5 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B53E0D5BB0, 16 bytes long.
 Data: <0m >&#181;           > 30 6D 0D 3E B5 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B53E0CF950, 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 0x000001B53E0D5D90, 16 bytes long.
 Data: < m >&#181;           > 08 6D 0D 3E B5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B53E0D5B60, 16 bytes long.
 Data: <&#224;l >&#181;           > E0 6C 0D 3E B5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B53E0D5E80, 16 bytes long.
 Data: <&#184;l >&#181;           > B8 6C 0D 3E B5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B53E0D5B10, 16 bytes long.
 Data: < l >&#181;           > 90 6C 0D 3E B5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B53E0D5560, 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 0x000001B53E0D6470, 16 bytes long.
 Data: < &#245; >&#181;           > 08 F5 0B 3E B5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B53E0CFCB0, 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 0x000001B53E0D63D0, 16 bytes long.
 Data: <&#224;&#244; >&#181;           > E0 F4 0B 3E B5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B53E0D5A70, 16 bytes long.
 Data: <&#184;&#244; >&#181;           > B8 F4 0B 3E B5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B53E0D6650, 16 bytes long.
 Data: < &#244; >&#181;           > 90 F4 0B 3E B5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B53E0D65B0, 16 bytes long.
 Data: <h&#244; >&#181;           > 68 F4 0B 3E B5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B53E0D69C0, 16 bytes long.
 Data: <@&#244; >&#181;           > 40 F4 0B 3E B5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B53E0D6420, 16 bytes long.
 Data: < &#244; >&#181;           > 18 F4 0B 3E B5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B53E0D0190, 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 0x000001B53E0D6970, 16 bytes long.
 Data: <&#240;&#243; >&#181;           > F0 F3 0B 3E B5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B53E0BF3F0, 320 bytes long.
 Data: <pi >&#181;      >&#181;   > 70 69 0D 3E B5 01 00 00 90 01 0D 3E B5 01 00 00 
{275} normal block at 0x000001B53E0D6740, 16 bytes long.
 Data: <pl >&#181;           > 70 6C 0D 3E B5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B53E0D6240, 16 bytes long.
 Data: <Hl >&#181;           > 48 6C 0D 3E B5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B53E0CFD10, 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 0x000001B53E0D6600, 16 bytes long.
 Data: < l >&#181;           > 20 6C 0D 3E B5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B53E0D03D0, 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 0x000001B53E0D5C50, 16 bytes long.
 Data: <hk >&#181;           > 68 6B 0D 3E B5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B53E0D5AC0, 16 bytes long.
 Data: <@k >&#181;           > 40 6B 0D 3E B5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B53E0D61A0, 16 bytes long.
 Data: < k >&#181;           > 18 6B 0D 3E B5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B53E0D5CF0, 16 bytes long.
 Data: <&#240;j >&#181;           > F0 6A 0D 3E B5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B53E0D6010, 16 bytes long.
 Data: <&#200;j >&#181;           > C8 6A 0D 3E B5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B53E0D66F0, 16 bytes long.
 Data: <&#160;j >&#181;           > A0 6A 0D 3E B5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B53E0D6560, 16 bytes long.
 Data: <`N >&#181;           > 60 4E 0D 3E B5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B53E0D4E60, 40 bytes long.
 Data: <`e >&#181;   p&#133;&#222;?&#181;   > 60 65 0D 3E B5 01 00 00 70 85 DE 3F B5 01 00 00 
{261} normal block at 0x000001B53E0D67E0, 16 bytes long.
 Data: < j >&#181;           > 80 6A 0D 3E B5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B53E0D6830, 16 bytes long.
 Data: <Xj >&#181;           > 58 6A 0D 3E B5 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B53E0CF770, 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 0x000001B53E0D6920, 16 bytes long.
 Data: <0j >&#181;           > 30 6A 0D 3E B5 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B53E0D6A30, 992 bytes long.
 Data: < i >&#181;   p&#247; >&#181;   > 20 69 0D 3E B5 01 00 00 70 F7 0C 3E B5 01 00 00 
{93} normal block at 0x000001B53E0D0130, 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 0x000001B53E0CDBD0, 16 bytes long.
 Data: <&#224;  >&#181;           > E0 0E 0D 3E B5 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001B53E0D0EE0, 40 bytes long.
 Data: <&#208;&#219; >&#181;   0  >&#181;   > D0 DB 0C 3E B5 01 00 00 30 01 0D 3E B5 01 00 00 
{70} normal block at 0x000001B53E0CE170, 16 bytes long.
 Data: < &#234;&#240; &#247;           > 80 EA F0 02 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B53E0CE2B0, 16 bytes long.
 Data: <@&#233;&#240; &#247;           > 40 E9 F0 02 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B53E0CDC20, 16 bytes long.
 Data: <&#248;W&#237; &#247;           > F8 57 ED 02 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B53E0CDB30, 16 bytes long.
 Data: <&#216;W&#237; &#247;           > D8 57 ED 02 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B53E0CD450, 16 bytes long.
 Data: <P &#237; &#247;           > 50 04 ED 02 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B53E0CDAE0, 16 bytes long.
 Data: <0 &#237; &#247;           > 30 04 ED 02 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B53E0CDF40, 16 bytes long.
 Data: <&#224; &#237; &#247;           > E0 02 ED 02 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B53E0CD950, 16 bytes long.
 Data: <  &#237; &#247;           > 10 04 ED 02 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B53E0CDEA0, 16 bytes long.
 Data: <p &#237; &#247;           > 70 04 ED 02 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B53E0CE080, 16 bytes long.
 Data: < &#192;&#235; &#247;           > 18 C0 EB 02 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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