Task 38608496

Name hif2a_A03_A28_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND4190_0
Workunit 31561790
Created 14 Apr 2026, 16:36:36 UTC
Sent 14 Apr 2026, 16:36:55 UTC
Report deadline 19 Apr 2026, 16:36:55 UTC
Received 15 Apr 2026, 14:29:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619721
Run time 3 hours 10 min 34 sec
CPU time 3 hours 10 min 34 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 50,489.32 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 502.94 MB
Peak swap size 12.65 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:43:28 (37856): wrapper (7.9.26016): starting
12:43:28 (37856): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A28_0.pdb
QB_A03_A28_0.xml
QB_A03_A28.inpcrd
QB_A03_A28_input.yaml
QB_A03_A28.pdb
QB_A03_A28.prmtop
QB_A03_A28_sys.xml
run.bat
run.sh
12:43:29 (37856): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:43:29 (37856): 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:\Boinc\005\slots\4\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:\Boinc\005\slots\4\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
16:27:51 (37856): C:/Windows/system32/cmd.exe exited; CPU time 11434.515625
16:27:51 (37856): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 429354247 bytes.
Dumping objects ->
{3835557} normal block at 0x0000019CC0E74790, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835546} normal block at 0x0000019CC2D45BF0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835535} normal block at 0x0000019CC2D45110, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835524} normal block at 0x0000019CC2D45290, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835513} normal block at 0x0000019CC2D466D0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835482} normal block at 0x0000019CC0E74D40, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835471} normal block at 0x0000019CC0ED9ED0, 140 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) : {3835468} normal block at 0x0000019CC0E6D410, 8 bytes long.
 Data: <  M&#193;&#156;   > 00 00 4D C1 9C 01 00 00 
{3834691} normal block at 0x0000019CC0EDA550, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000019CC0E6DC30, 8 bytes long.
 Data: < &#215;&#229;&#192;&#156;   > 10 D7 E5 C0 9C 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000019CC0E60EC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000019CC0E61DA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000019CC0E75470, 16 bytes long.
 Data: < f&#231;&#192;&#156;           > 18 66 E7 C0 9C 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000019CC0E75740, 16 bytes long.
 Data: <&#240;e&#231;&#192;&#156;           > F0 65 E7 C0 9C 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000019CC0E70F20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000019CC0E75BA0, 16 bytes long.
 Data: <&#200;e&#231;&#192;&#156;           > C8 65 E7 C0 9C 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019CC0E75380, 16 bytes long.
 Data: <&#160;e&#231;&#192;&#156;           > A0 65 E7 C0 9C 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019CC0E75B50, 16 bytes long.
 Data: <xe&#231;&#192;&#156;           > 78 65 E7 C0 9C 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019CC0E75A10, 16 bytes long.
 Data: <Pe&#231;&#192;&#156;           > 50 65 E7 C0 9C 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019CC0E74950, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000019CC0E75420, 16 bytes long.
 Data: <H &#230;&#192;&#156;           > 48 07 E6 C0 9C 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019CC0E71580, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000019CC0E75FB0, 16 bytes long.
 Data: <  &#230;&#192;&#156;           > 20 07 E6 C0 9C 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019CC0E755B0, 16 bytes long.
 Data: <&#248; &#230;&#192;&#156;           > F8 06 E6 C0 9C 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019CC0E758D0, 16 bytes long.
 Data: <&#208; &#230;&#192;&#156;           > D0 06 E6 C0 9C 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019CC0E75880, 16 bytes long.
 Data: <&#168; &#230;&#192;&#156;           > A8 06 E6 C0 9C 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019CC0E756F0, 16 bytes long.
 Data: <  &#230;&#192;&#156;           > 80 06 E6 C0 9C 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019CC0E76190, 16 bytes long.
 Data: <X &#230;&#192;&#156;           > 58 06 E6 C0 9C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019CC0E70CE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000019CC0E75CE0, 16 bytes long.
 Data: <0 &#230;&#192;&#156;           > 30 06 E6 C0 9C 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019CC0E60630, 320 bytes long.
 Data: <&#224;\&#231;&#192;&#156;   &#224; &#231;&#192;&#156;   > E0 5C E7 C0 9C 01 00 00 E0 0C E7 C0 9C 01 00 00 
{277} normal block at 0x0000019CC0E75E20, 16 bytes long.
 Data: <0e&#231;&#192;&#156;           > 30 65 E7 C0 9C 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019CC0E76000, 16 bytes long.
 Data: < e&#231;&#192;&#156;           > 08 65 E7 C0 9C 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019CC0E70B00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000019CC0E75560, 16 bytes long.
 Data: <&#224;d&#231;&#192;&#156;           > E0 64 E7 C0 9C 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019CC0E71520, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000019CC0E760A0, 16 bytes long.
 Data: <(d&#231;&#192;&#156;           > 28 64 E7 C0 9C 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019CC0E76140, 16 bytes long.
 Data: < d&#231;&#192;&#156;           > 00 64 E7 C0 9C 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019CC0E75AB0, 16 bytes long.
 Data: <&#216;c&#231;&#192;&#156;           > D8 63 E7 C0 9C 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019CC0E75BF0, 16 bytes long.
 Data: <&#176;c&#231;&#192;&#156;           > B0 63 E7 C0 9C 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019CC0E75970, 16 bytes long.
 Data: < c&#231;&#192;&#156;           > 88 63 E7 C0 9C 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019CC0E75920, 16 bytes long.
 Data: <`c&#231;&#192;&#156;           > 60 63 E7 C0 9C 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019CC0E761E0, 16 bytes long.
 Data: <&#160;J&#231;&#192;&#156;           > A0 4A E7 C0 9C 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019CC0E74AA0, 40 bytes long.
 Data: <&#224;a&#231;&#192;&#156;   @M&#231;&#192;&#156;   > E0 61 E7 C0 9C 01 00 00 40 4D E7 C0 9C 01 00 00 
{263} normal block at 0x0000019CC0E76050, 16 bytes long.
 Data: <@c&#231;&#192;&#156;           > 40 63 E7 C0 9C 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019CC0E75B00, 16 bytes long.
 Data: < c&#231;&#192;&#156;           > 18 63 E7 C0 9C 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019CC0E70C80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000019CC0E75330, 16 bytes long.
 Data: <&#240;b&#231;&#192;&#156;           > F0 62 E7 C0 9C 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019CC0E762F0, 992 bytes long.
 Data: <0S&#231;&#192;&#156;     &#231;&#192;&#156;   > 30 53 E7 C0 9C 01 00 00 80 0C E7 C0 9C 01 00 00 
{95} normal block at 0x0000019CC0E70C20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000019CC0E6D910, 16 bytes long.
 Data: <&#224;&#210;&#229;&#192;&#156;           > E0 D2 E5 C0 9C 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000019CC0E5D2E0, 40 bytes long.
 Data: < &#217;&#230;&#192;&#156;     &#231;&#192;&#156;   > 10 D9 E6 C0 9C 01 00 00 20 0C E7 C0 9C 01 00 00 
{72} normal block at 0x0000019CC0E6D3C0, 16 bytes long.
 Data: < &#234;&#180;&#184;&#247;           > 80 EA B4 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000019CC0E6D820, 16 bytes long.
 Data: <@&#233;&#180;&#184;&#247;           > 40 E9 B4 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000019CC0E6CFB0, 16 bytes long.
 Data: <&#248;W&#177;&#184;&#247;           > F8 57 B1 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000019CC0E6DA50, 16 bytes long.
 Data: <&#216;W&#177;&#184;&#247;           > D8 57 B1 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019CC0E6D5A0, 16 bytes long.
 Data: <P &#177;&#184;&#247;           > 50 04 B1 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019CC0E6D370, 16 bytes long.
 Data: <0 &#177;&#184;&#247;           > 30 04 B1 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019CC0E6D460, 16 bytes long.
 Data: <&#224; &#177;&#184;&#247;           > E0 02 B1 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019CC0E6DB90, 16 bytes long.
 Data: <  &#177;&#184;&#247;           > 10 04 B1 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019CC0E6D050, 16 bytes long.
 Data: <p &#177;&#184;&#247;           > 70 04 B1 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019CC0E6D2D0, 16 bytes long.
 Data: < &#192;&#175;&#184;&#247;           > 18 C0 AF B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra