Task 38608959

Name tnks2_A21_A15_r0_1-QUICO_ATM_GAFF2_NAGL_TNKS2-2-6-RND5720_0
Workunit 31562126
Created 14 Apr 2026, 19:52:42 UTC
Sent 14 Apr 2026, 19:52:44 UTC
Report deadline 19 Apr 2026, 19:52:44 UTC
Received 14 Apr 2026, 23:54:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643315
Run time 3 hours 48 min 16 sec
CPU time 3 hours 48 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 104,762.54 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 589.04 MB
Peak swap size 12.99 GB
Peak disk usage 4.04 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:09:11 (203548): wrapper (7.9.26016): starting
22:09:11 (203548): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A15_0.pdb
QB_A21_A15_0.xml
QB_A21_A15.inpcrd
QB_A21_A15_input.yaml
QB_A21_A15.pdb
QB_A21_A15.prmtop
QB_A21_A15_sys.xml
run.bat
run.sh
22:09:13 (203548): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:09:13 (203548): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
'DOSKEY' n'est pas reconnu en tant que commande interne
ou externe, un programme ex&#130;cutable ou un fichier de commandes.
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\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 'C:\ProgramData\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
01:54:11 (203548): C:/Windows/system32/cmd.exe exited; CPU time 13696.203125
01:54:11 (203548): 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: 302931461 bytes.
Dumping objects ->
{3835597} normal block at 0x00000230D04CDA50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835586} normal block at 0x00000230D04CD9E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835575} normal block at 0x00000230D04CDBA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835564} normal block at 0x00000230D04CD890, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835553} normal block at 0x00000230D04CD7B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835522} normal block at 0x00000230D2392AD0, 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) : {3835509} normal block at 0x00000230D04A7C10, 8 bytes long.
 Data: <  &#246;&#209;0   > 00 00 F6 D1 30 02 00 00 
{3833971} normal block at 0x00000230D04A8110, 8 bytes long.
 Data: <0&#134;A&#210;0   > 30 86 41 D2 30 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x00000230D0491180, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000230D0492D20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x00000230D04A7B70, 16 bytes long.
 Data: <(&#180;J&#208;0           > 28 B4 4A D0 30 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000230D04A7F80, 16 bytes long.
 Data: < &#180;J&#208;0           > 00 B4 4A D0 30 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000230D04A4570, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x00000230D04A7D00, 16 bytes long.
 Data: <&#216;&#179;J&#208;0           > D8 B3 4A D0 30 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000230D04A7E90, 16 bytes long.
 Data: <&#176;&#179;J&#208;0           > B0 B3 4A D0 30 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000230D04A7D50, 16 bytes long.
 Data: < &#179;J&#208;0           > 88 B3 4A D0 30 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000230D04A7AD0, 16 bytes long.
 Data: <`&#179;J&#208;0           > 60 B3 4A D0 30 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000230D04A61D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x00000230D04A87A0, 16 bytes long.
 Data: <8&#174;J&#208;0           > 38 AE 4A D0 30 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000230D04A4C30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x00000230D04A8700, 16 bytes long.
 Data: < &#174;J&#208;0           > 10 AE 4A D0 30 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000230D04A86B0, 16 bytes long.
 Data: <&#232;&#173;J&#208;0           > E8 AD 4A D0 30 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000230D04A8340, 16 bytes long.
 Data: <&#192;&#173;J&#208;0           > C0 AD 4A D0 30 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000230D04A7EE0, 16 bytes long.
 Data: < &#173;J&#208;0           > 98 AD 4A D0 30 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000230D04A8660, 16 bytes long.
 Data: <p&#173;J&#208;0           > 70 AD 4A D0 30 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000230D04A8520, 16 bytes long.
 Data: <H&#173;J&#208;0           > 48 AD 4A D0 30 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000230D04A4750, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x00000230D04A8610, 16 bytes long.
 Data: < &#173;J&#208;0           > 20 AD 4A D0 30 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000230D04AAD20, 320 bytes long.
 Data: < &#134;J&#208;0   PGJ&#208;0   > 10 86 4A D0 30 02 00 00 50 47 4A D0 30 02 00 00 
{281} normal block at 0x00000230D04A7F30, 16 bytes long.
 Data: <@&#179;J&#208;0           > 40 B3 4A D0 30 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000230D04A7A80, 16 bytes long.
 Data: < &#179;J&#208;0           > 18 B3 4A D0 30 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000230D04A4150, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x00000230D04A7B20, 16 bytes long.
 Data: <&#240;&#178;J&#208;0           > F0 B2 4A D0 30 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000230D04A4270, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x00000230D04A79E0, 16 bytes long.
 Data: <8&#178;J&#208;0           > 38 B2 4A D0 30 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000230D04A7A30, 16 bytes long.
 Data: < &#178;J&#208;0           > 10 B2 4A D0 30 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000230D04A7990, 16 bytes long.
 Data: <&#232;&#177;J&#208;0           > E8 B1 4A D0 30 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000230D04A8480, 16 bytes long.
 Data: <&#192;&#177;J&#208;0           > C0 B1 4A D0 30 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000230D04A7DA0, 16 bytes long.
 Data: < &#177;J&#208;0           > 98 B1 4A D0 30 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000230D04A83E0, 16 bytes long.
 Data: <p&#177;J&#208;0           > 70 B1 4A D0 30 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000230D04A82A0, 16 bytes long.
 Data: <`aJ&#208;0           > 60 61 4A D0 30 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000230D04A6160, 40 bytes long.
 Data: <&#160;&#130;J&#208;0   &#208;*9&#210;0   > A0 82 4A D0 30 02 00 00 D0 2A 39 D2 30 02 00 00 
{267} normal block at 0x00000230D04A8200, 16 bytes long.
 Data: <P&#177;J&#208;0           > 50 B1 4A D0 30 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000230D04A87F0, 16 bytes long.
 Data: <(&#177;J&#208;0           > 28 B1 4A D0 30 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000230D04A4A50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x00000230D04A81B0, 16 bytes long.
 Data: < &#177;J&#208;0           > 00 B1 4A D0 30 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000230D04AB100, 992 bytes long.
 Data: <&#176; J&#208;0   PJJ&#208;0   > B0 81 4A D0 30 02 00 00 50 4A 4A D0 30 02 00 00 
{99} normal block at 0x00000230D04A4090, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x00000230D04A8430, 16 bytes long.
 Data: <PeJ&#208;0           > 50 65 4A D0 30 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x00000230D04A6550, 40 bytes long.
 Data: <0&#132;J&#208;0    @J&#208;0   > 30 84 4A D0 30 02 00 00 90 40 4A D0 30 02 00 00 
{76} normal block at 0x00000230D049E700, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 9D 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000230D049E6B0, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 9D 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000230D049E660, 16 bytes long.
 Data: <&#248;W&#154; &#246;           > F8 57 9A 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000230D049E610, 16 bytes long.
 Data: <&#216;W&#154; &#246;           > D8 57 9A 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000230D049E570, 16 bytes long.
 Data: <P &#154; &#246;           > 50 04 9A 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000230D049E520, 16 bytes long.
 Data: <0 &#154; &#246;           > 30 04 9A 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000230D049E4D0, 16 bytes long.
 Data: <&#224; &#154; &#246;           > E0 02 9A 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000230D049E3E0, 16 bytes long.
 Data: <  &#154; &#246;           > 10 04 9A 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000230D049E200, 16 bytes long.
 Data: <p &#154; &#246;           > 70 04 9A 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000230D049E160, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 98 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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