Task 38645042

Name shp2_A16_A13_r0_5-QUICO_ATM_GAFF2_NAGL_shp2-1-6-RND7298_0
Workunit 31590168
Created 12 May 2026, 0:02:04 UTC
Sent 12 May 2026, 0:02:08 UTC
Report deadline 17 May 2026, 0:02:08 UTC
Received 13 May 2026, 0:13:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650754
Run time 1 days 0 hours 11 min 23 sec
CPU time 1 days 0 hours 26 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,336.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 895.23 MB
Peak swap size 10.15 GB
Peak disk usage 4.10 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:06:49 (6732): wrapper (7.9.26016): starting
01:06:49 (6732): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A13_0.pdb
QB_A16_A13_0.xml
QB_A16_A13.inpcrd
QB_A16_A13_input.yaml
QB_A16_A13.pdb
QB_A16_A13.prmtop
QB_A16_A13_sys.xml
run.bat
run.sh
01:06:51 (6732): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:06:51 (6732): 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:\BOINCdata\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 'C:\BOINCdata\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
01:06:40 (6732): C:/Windows/system32/cmd.exe exited; CPU time 87986.265625
01:06:40 (6732): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 948596737 bytes.
Dumping objects ->
{3835229} normal block at 0x000002273F915A40, 48 bytes long.
 Data: <PATH=C:\BOINCdat> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 64 61 74 
{3835218} normal block at 0x0000022741643370, 32 bytes long.
 Data: <HOME=C:\BOINCdat> 48 4F 4D 45 3D 43 3A 5C 42 4F 49 4E 43 64 61 74 
{3835207} normal block at 0x0000022741642FB0, 32 bytes long.
 Data: <TMP=C:\BOINCdata> 54 4D 50 3D 43 3A 5C 42 4F 49 4E 43 64 61 74 61 
{3835196} normal block at 0x0000022741642EF0, 32 bytes long.
 Data: <TEMP=C:\BOINCdat> 54 45 4D 50 3D 43 3A 5C 42 4F 49 4E 43 64 61 74 
{3835185} normal block at 0x0000022741642F50, 32 bytes long.
 Data: <TMPDIR=C:\BOINCd> 54 4D 50 44 49 52 3D 43 3A 5C 42 4F 49 4E 43 64 
{3835154} normal block at 0x000002273F915810, 48 bytes long.
 Data: <PATH=C:\BOINCdat> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 64 61 74 
{3835143} normal block at 0x00000227415A2630, 180 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) : {3835140} normal block at 0x000002273F8E6EF0, 8 bytes long.
 Data: <  &#139;?'   > 00 00 8B 3F 27 02 00 00 
{3834543} normal block at 0x00000227415A29F0, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000002273F8E6630, 8 bytes long.
 Data: <P`dA'   > 50 60 64 41 27 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000002273F8F12D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002273F8D5BC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000002273F8F2C20, 16 bytes long.
 Data: <H6 ?'           > 48 36 8F 3F 27 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002273F8F2B80, 16 bytes long.
 Data: < 6 ?'           > 20 36 8F 3F 27 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002273F8EDE90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000002273F8F3080, 16 bytes long.
 Data: <&#248;5 ?'           > F8 35 8F 3F 27 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002273F8F2EA0, 16 bytes long.
 Data: <&#208;5 ?'           > D0 35 8F 3F 27 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002273F8F28B0, 16 bytes long.
 Data: <&#168;5 ?'           > A8 35 8F 3F 27 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002273F8F2F40, 16 bytes long.
 Data: < 5 ?'           > 80 35 8F 3F 27 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002273F8EE900, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000002273F8F2E50, 16 bytes long.
 Data: <X[ ?'           > 58 5B 8D 3F 27 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002273F8EDD10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000002273F8F2540, 16 bytes long.
 Data: <0[ ?'           > 30 5B 8D 3F 27 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002273F8F3030, 16 bytes long.
 Data: < [ ?'           > 08 5B 8D 3F 27 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002273F8F2450, 16 bytes long.
 Data: <&#224;Z ?'           > E0 5A 8D 3F 27 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002273F8F2720, 16 bytes long.
 Data: <&#184;Z ?'           > B8 5A 8D 3F 27 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002273F8F3120, 16 bytes long.
 Data: < Z ?'           > 90 5A 8D 3F 27 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002273F8F2AE0, 16 bytes long.
 Data: <hZ ?'           > 68 5A 8D 3F 27 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002273F8EE1F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000002273F8F2B30, 16 bytes long.
 Data: <@Z ?'           > 40 5A 8D 3F 27 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002273F8D5A40, 320 bytes long.
 Data: <0+ ?'   &#240;&#225;&#142;?'   > 30 2B 8F 3F 27 02 00 00 F0 E1 8E 3F 27 02 00 00 
{269} normal block at 0x000002273F8F24F0, 16 bytes long.
 Data: <`5 ?'           > 60 35 8F 3F 27 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002273F8F2F90, 16 bytes long.
 Data: <85 ?'           > 38 35 8F 3F 27 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002273F8EE130, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000002273F8F23B0, 16 bytes long.
 Data: < 5 ?'           > 10 35 8F 3F 27 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002273F8ED7D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000002273F8F2630, 16 bytes long.
 Data: <X4 ?'           > 58 34 8F 3F 27 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002273F8F2C70, 16 bytes long.
 Data: <04 ?'           > 30 34 8F 3F 27 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002273F8F2FE0, 16 bytes long.
 Data: < 4 ?'           > 08 34 8F 3F 27 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002273F8F29F0, 16 bytes long.
 Data: <&#224;3 ?'           > E0 33 8F 3F 27 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002273F8F2D10, 16 bytes long.
 Data: <&#184;3 ?'           > B8 33 8F 3F 27 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002273F8F32B0, 16 bytes long.
 Data: < 3 ?'           > 90 33 8F 3F 27 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002273F8F25E0, 16 bytes long.
 Data: < &#232;&#142;?'           > 90 E8 8E 3F 27 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002273F8EE890, 40 bytes long.
 Data: <&#224;% ?'    X&#145;?'   > E0 25 8F 3F 27 02 00 00 10 58 91 3F 27 02 00 00 
{255} normal block at 0x000002273F8F2360, 16 bytes long.
 Data: <p3 ?'           > 70 33 8F 3F 27 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002273F8F2950, 16 bytes long.
 Data: <H3 ?'           > 48 33 8F 3F 27 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002273F8ED770, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000002273F8F2860, 16 bytes long.
 Data: < 3 ?'           > 20 33 8F 3F 27 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000002273F8F3320, 992 bytes long.
 Data: <`( ?'   p&#215;&#142;?'   > 60 28 8F 3F 27 02 00 00 70 D7 8E 3F 27 02 00 00 
{87} normal block at 0x000002273F8EDBF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000002273F8E6360, 16 bytes long.
 Data: <`&#230;&#142;?'           > 60 E6 8E 3F 27 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000002273F8EE660, 40 bytes long.
 Data: <`c&#142;?'   &#240;&#219;&#142;?'   > 60 63 8E 3F 27 02 00 00 F0 DB 8E 3F 27 02 00 00 
{64} normal block at 0x000002273F8E68B0, 16 bytes long.
 Data: < &#234;W&#221;&#247;           > 80 EA 57 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002273F8E6540, 16 bytes long.
 Data: <@&#233;W&#221;&#247;           > 40 E9 57 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002273F8E6720, 16 bytes long.
 Data: <&#248;WT&#221;&#247;           > F8 57 54 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002273F8E7260, 16 bytes long.
 Data: <&#216;WT&#221;&#247;           > D8 57 54 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002273F8E7210, 16 bytes long.
 Data: <P T&#221;&#247;           > 50 04 54 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002273F8E6B30, 16 bytes long.
 Data: <0 T&#221;&#247;           > 30 04 54 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002273F8E6450, 16 bytes long.
 Data: <&#224; T&#221;&#247;           > E0 02 54 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002273F8E6A40, 16 bytes long.
 Data: <  T&#221;&#247;           > 10 04 54 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002273F8E71C0, 16 bytes long.
 Data: <p T&#221;&#247;           > 70 04 54 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002273F8E6C70, 16 bytes long.
 Data: < &#192;R&#221;&#247;           > 18 C0 52 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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